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/53complex-bac5c90e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/53complex-bac5c90e/inputs/seq.fa: 1 curr_seq: _AGAAGUUUAUCUGUGUGAACUUCUUGGCUUAGUAUCGUUGAGAAGAAUCGAGAGAUUAGUGCAGUUUAAACAGUUUUUUAGAACGGAAGAUAACCAUGACUAAAAAACCAGGAGGGCCCGGUAAAAACCGGGCUAUCAAUAUGCUGAAACAGCAUAUUGACACCUGGGAAUAGACUGGGAGAUCUUCUGCUCUAUCUCAACAUCAGCUACUAGGCACAGAGCGCCGAAGUAUGUAGCUGGUGGUGAGGAAGAACACAGGAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGAAGUUUAUCUGUGUGAACUUCUUGGCUUAGUAUCGUUGAGAAGAAUCGAGAGAUUAGUGCAGUUUAAACAGUUUUUUAGAACGGAAGAUAACCAUGACUAAAAAACCAGGAGGGCCCGGUAAAAACCGGGCUAUCAAUAUGCUGAAACAGCAUAUUGACACCUGGGAAUAGACUGGGAGAUCUUCUGCUCUAUCUCAACAUCAGCUACUAGGCACAGAGCGCCGAAGUAUGUAGCUGGUGGUGAGGAAGAACACAGGAUCU 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 263 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: 1320 n_atoms_counter: 1320 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _....(((((.(((..(...(((((..((.........))..)))))((((....)))).)..)))..))))).(((((((((...((.......))....)))))))))...((.((((((((....)))))))).))........................(((((.......)))))(((((((.((.(((.(((((.(((((((((((..((..((.....))..)).))))))))))).))))).))).)).)))))))_ nucl1: 27, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 26, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 23, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 22, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 21, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 20, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 19, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 49, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 48, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 47, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 46, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 15, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 12, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 11, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 10, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 8, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 7, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 6, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 5, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 4, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 86, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 85, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 81, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 80, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 79, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 78, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 77, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 76, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 75, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 74, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 73, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 122, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 122, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 121, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 121, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 120, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 120, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 119, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 118, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 117, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 117, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 116, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 116, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 115, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 115, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 113, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 113, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 112, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 166, chain1: 0, <---> nucl2: 174, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 166, chainIndex_2: 0, nuclIndex_2: 174 nucl1: 165, chain1: 0, <---> nucl2: 175, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 165, chainIndex_2: 0, nuclIndex_2: 175 nucl1: 164, chain1: 0, <---> nucl2: 176, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 164, chainIndex_2: 0, nuclIndex_2: 176 nucl1: 163, chain1: 0, <---> nucl2: 177, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 163, chainIndex_2: 0, nuclIndex_2: 177 nucl1: 162, chain1: 0, <---> nucl2: 178, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 162, chainIndex_2: 0, nuclIndex_2: 178 nucl1: 218, chain1: 0, <---> nucl2: 224, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 218, chainIndex_2: 0, nuclIndex_2: 224 nucl1: 217, chain1: 0, <---> nucl2: 225, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 217, chainIndex_2: 0, nuclIndex_2: 225 nucl1: 214, chain1: 0, <---> nucl2: 228, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 214, chainIndex_2: 0, nuclIndex_2: 228 nucl1: 213, chain1: 0, <---> nucl2: 229, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 213, chainIndex_2: 0, nuclIndex_2: 229 nucl1: 210, chain1: 0, <---> nucl2: 231, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 210, chainIndex_2: 0, nuclIndex_2: 231 nucl1: 209, chain1: 0, <---> nucl2: 232, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 209, chainIndex_2: 0, nuclIndex_2: 232 nucl1: 208, chain1: 0, <---> nucl2: 233, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 208, chainIndex_2: 0, nuclIndex_2: 233 nucl1: 207, chain1: 0, <---> nucl2: 234, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 207, chainIndex_2: 0, nuclIndex_2: 234 nucl1: 206, chain1: 0, <---> nucl2: 235, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 206, chainIndex_2: 0, nuclIndex_2: 235 nucl1: 205, chain1: 0, <---> nucl2: 236, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 205, chainIndex_2: 0, nuclIndex_2: 236 nucl1: 204, chain1: 0, <---> nucl2: 237, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 204, chainIndex_2: 0, nuclIndex_2: 237 nucl1: 203, chain1: 0, <---> nucl2: 238, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 203, chainIndex_2: 0, nuclIndex_2: 238 nucl1: 202, chain1: 0, <---> nucl2: 239, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 202, chainIndex_2: 0, nuclIndex_2: 239 nucl1: 201, chain1: 0, <---> nucl2: 240, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 201, chainIndex_2: 0, nuclIndex_2: 240 nucl1: 200, chain1: 0, <---> nucl2: 241, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 200, chainIndex_2: 0, nuclIndex_2: 241 nucl1: 198, chain1: 0, <---> nucl2: 243, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 198, chainIndex_2: 0, nuclIndex_2: 243 nucl1: 197, chain1: 0, <---> nucl2: 244, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 197, chainIndex_2: 0, nuclIndex_2: 244 nucl1: 196, chain1: 0, <---> nucl2: 245, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 196, chainIndex_2: 0, nuclIndex_2: 245 nucl1: 195, chain1: 0, <---> nucl2: 246, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 195, chainIndex_2: 0, nuclIndex_2: 246 nucl1: 194, chain1: 0, <---> nucl2: 247, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 194, chainIndex_2: 0, nuclIndex_2: 247 nucl1: 192, chain1: 0, <---> nucl2: 249, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 192, chainIndex_2: 0, nuclIndex_2: 249 nucl1: 191, chain1: 0, <---> nucl2: 250, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 191, chainIndex_2: 0, nuclIndex_2: 250 nucl1: 190, chain1: 0, <---> nucl2: 251, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 190, chainIndex_2: 0, nuclIndex_2: 251 nucl1: 188, chain1: 0, <---> nucl2: 253, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 188, chainIndex_2: 0, nuclIndex_2: 253 nucl1: 187, chain1: 0, <---> nucl2: 254, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 187, chainIndex_2: 0, nuclIndex_2: 254 nucl1: 185, chain1: 0, <---> nucl2: 256, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 185, chainIndex_2: 0, nuclIndex_2: 256 nucl1: 184, chain1: 0, <---> nucl2: 257, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 184, chainIndex_2: 0, nuclIndex_2: 257 nucl1: 183, chain1: 0, <---> nucl2: 258, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 183, chainIndex_2: 0, nuclIndex_2: 258 nucl1: 182, chain1: 0, <---> nucl2: 259, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 182, chainIndex_2: 0, nuclIndex_2: 259 nucl1: 181, chain1: 0, <---> nucl2: 260, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 181, chainIndex_2: 0, nuclIndex_2: 260 nucl1: 180, chain1: 0, <---> nucl2: 261, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 180, chainIndex_2: 0, nuclIndex_2: 261 nucl1: 179, chain1: 0, <---> nucl2: 262, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 179, chainIndex_2: 0, nuclIndex_2: 262 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 263.000000 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/53complex-bac5c90e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/53complex-bac5c90e/inputs/seq.fa: 1 curr_seq: _AGAAGUUUAUCUGUGUGAACUUCUUGGCUUAGUAUCGUUGAGAAGAAUCGAGAGAUUAGUGCAGUUUAAACAGUUUUUUAGAACGGAAGAUAACCAUGACUAAAAAACCAGGAGGGCCCGGUAAAAACCGGGCUAUCAAUAUGCUGAAACAGCAUAUUGACACCUGGGAAUAGACUGGGAGAUCUUCUGCUCUAUCUCAACAUCAGCUACUAGGCACAGAGCGCCGAAGUAUGUAGCUGGUGGUGAGGAAGAACACAGGAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGAAGUUUAUCUGUGUGAACUUCUUGGCUUAGUAUCGUUGAGAAGAAUCGAGAGAUUAGUGCAGUUUAAACAGUUUUUUAGAACGGAAGAUAACCAUGACUAAAAAACCAGGAGGGCCCGGUAAAAACCGGGCUAUCAAUAUGCUGAAACAGCAUAUUGACACCUGGGAAUAGACUGGGAGAUCUUCUGCUCUAUCUCAACAUCAGCUACUAGGCACAGAGCGCCGAAGUAUGUAGCUGGUGGUGAGGAAGAACACAGGAUCU 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 263 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: 1320 n_atoms_counter: 1320 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _....(((((.(((..(...(((((..((.........))..)))))((((....)))).)..)))..))))).(((((((((...((.......))....)))))))))...((.((((((((....)))))))).))........................(((((.......)))))(((((((.((.(((.(((((.(((((((((((..((..((.....))..)).))))))))))).))))).))).)).)))))))_ nucl1: 27, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 26, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 23, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 22, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 21, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 20, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 19, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 49, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 48, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 47, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 46, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 15, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 12, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 11, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 10, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 8, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 7, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 6, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 5, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 4, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 86, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 85, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 81, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 80, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 79, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 78, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 77, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 76, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 75, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 74, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 73, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 122, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 122, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 121, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 121, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 120, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 120, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 119, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 118, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 117, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 117, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 116, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 116, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 115, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 115, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 113, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 113, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 112, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 166, chain1: 0, <---> nucl2: 174, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 166, chainIndex_2: 0, nuclIndex_2: 174 nucl1: 165, chain1: 0, <---> nucl2: 175, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 165, chainIndex_2: 0, nuclIndex_2: 175 nucl1: 164, chain1: 0, <---> nucl2: 176, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 164, chainIndex_2: 0, nuclIndex_2: 176 nucl1: 163, chain1: 0, <---> nucl2: 177, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 163, chainIndex_2: 0, nuclIndex_2: 177 nucl1: 162, chain1: 0, <---> nucl2: 178, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 162, chainIndex_2: 0, nuclIndex_2: 178 nucl1: 218, chain1: 0, <---> nucl2: 224, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 218, chainIndex_2: 0, nuclIndex_2: 224 nucl1: 217, chain1: 0, <---> nucl2: 225, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 217, chainIndex_2: 0, nuclIndex_2: 225 nucl1: 214, chain1: 0, <---> nucl2: 228, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 214, chainIndex_2: 0, nuclIndex_2: 228 nucl1: 213, chain1: 0, <---> nucl2: 229, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 213, chainIndex_2: 0, nuclIndex_2: 229 nucl1: 210, chain1: 0, <---> nucl2: 231, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 210, chainIndex_2: 0, nuclIndex_2: 231 nucl1: 209, chain1: 0, <---> nucl2: 232, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 209, chainIndex_2: 0, nuclIndex_2: 232 nucl1: 208, chain1: 0, <---> nucl2: 233, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 208, chainIndex_2: 0, nuclIndex_2: 233 nucl1: 207, chain1: 0, <---> nucl2: 234, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 207, chainIndex_2: 0, nuclIndex_2: 234 nucl1: 206, chain1: 0, <---> nucl2: 235, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 206, chainIndex_2: 0, nuclIndex_2: 235 nucl1: 205, chain1: 0, <---> nucl2: 236, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 205, chainIndex_2: 0, nuclIndex_2: 236 nucl1: 204, chain1: 0, <---> nucl2: 237, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 204, chainIndex_2: 0, nuclIndex_2: 237 nucl1: 203, chain1: 0, <---> nucl2: 238, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 203, chainIndex_2: 0, nuclIndex_2: 238 nucl1: 202, chain1: 0, <---> nucl2: 239, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 202, chainIndex_2: 0, nuclIndex_2: 239 nucl1: 201, chain1: 0, <---> nucl2: 240, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 201, chainIndex_2: 0, nuclIndex_2: 240 nucl1: 200, chain1: 0, <---> nucl2: 241, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 200, chainIndex_2: 0, nuclIndex_2: 241 nucl1: 198, chain1: 0, <---> nucl2: 243, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 198, chainIndex_2: 0, nuclIndex_2: 243 nucl1: 197, chain1: 0, <---> nucl2: 244, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 197, chainIndex_2: 0, nuclIndex_2: 244 nucl1: 196, chain1: 0, <---> nucl2: 245, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 196, chainIndex_2: 0, nuclIndex_2: 245 nucl1: 195, chain1: 0, <---> nucl2: 246, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 195, chainIndex_2: 0, nuclIndex_2: 246 nucl1: 194, chain1: 0, <---> nucl2: 247, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 194, chainIndex_2: 0, nuclIndex_2: 247 nucl1: 192, chain1: 0, <---> nucl2: 249, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 192, chainIndex_2: 0, nuclIndex_2: 249 nucl1: 191, chain1: 0, <---> nucl2: 250, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 191, chainIndex_2: 0, nuclIndex_2: 250 nucl1: 190, chain1: 0, <---> nucl2: 251, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 190, chainIndex_2: 0, nuclIndex_2: 251 nucl1: 188, chain1: 0, <---> nucl2: 253, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 188, chainIndex_2: 0, nuclIndex_2: 253 nucl1: 187, chain1: 0, <---> nucl2: 254, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 187, chainIndex_2: 0, nuclIndex_2: 254 nucl1: 185, chain1: 0, <---> nucl2: 256, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 185, chainIndex_2: 0, nuclIndex_2: 256 nucl1: 184, chain1: 0, <---> nucl2: 257, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 184, chainIndex_2: 0, nuclIndex_2: 257 nucl1: 183, chain1: 0, <---> nucl2: 258, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 183, chainIndex_2: 0, nuclIndex_2: 258 nucl1: 182, chain1: 0, <---> nucl2: 259, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 182, chainIndex_2: 0, nuclIndex_2: 259 nucl1: 181, chain1: 0, <---> nucl2: 260, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 181, chainIndex_2: 0, nuclIndex_2: 260 nucl1: 180, chain1: 0, <---> nucl2: 261, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 180, chainIndex_2: 0, nuclIndex_2: 261 nucl1: 179, chain1: 0, <---> nucl2: 262, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 179, chainIndex_2: 0, nuclIndex_2: 262 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 263.000000 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/53complex-bac5c90e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/53complex-bac5c90e/inputs/seq.fa: 1 curr_seq: _AGAAGUUUAUCUGUGUGAACUUCUUGGCUUAGUAUCGUUGAGAAGAAUCGAGAGAUUAGUGCAGUUUAAACAGUUUUUUAGAACGGAAGAUAACCAUGACUAAAAAACCAGGAGGGCCCGGUAAAAACCGGGCUAUCAAUAUGCUGAAACAGCAUAUUGACACCUGGGAAUAGACUGGGAGAUCUUCUGCUCUAUCUCAACAUCAGCUACUAGGCACAGAGCGCCGAAGUAUGUAGCUGGUGGUGAGGAAGAACACAGGAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGAAGUUUAUCUGUGUGAACUUCUUGGCUUAGUAUCGUUGAGAAGAAUCGAGAGAUUAGUGCAGUUUAAACAGUUUUUUAGAACGGAAGAUAACCAUGACUAAAAAACCAGGAGGGCCCGGUAAAAACCGGGCUAUCAAUAUGCUGAAACAGCAUAUUGACACCUGGGAAUAGACUGGGAGAUCUUCUGCUCUAUCUCAACAUCAGCUACUAGGCACAGAGCGCCGAAGUAUGUAGCUGGUGGUGAGGAAGAACACAGGAUCU 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 263 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: 1320 n_atoms_counter: 1320 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _....(((((.(((..(...(((((..((.........))..)))))((((....)))).)..)))..))))).(((((((((...((.......))....)))))))))...((.((((((((....)))))))).))........................(((((.......)))))(((((((.((.(((.(((((.(((((((((((..((..((.....))..)).))))))))))).))))).))).)).)))))))_ nucl1: 27, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 26, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 23, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 22, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 21, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 20, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 19, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 49, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 48, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 47, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 46, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 15, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 12, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 11, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 10, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 8, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 7, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 6, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 5, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 4, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 86, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 85, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 81, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 80, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 79, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 78, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 77, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 76, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 75, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 74, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 73, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 122, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 122, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 121, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 121, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 120, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 120, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 119, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 118, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 117, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 117, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 116, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 116, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 115, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 115, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 113, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 113, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 112, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 166, chain1: 0, <---> nucl2: 174, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 166, chainIndex_2: 0, nuclIndex_2: 174 nucl1: 165, chain1: 0, <---> nucl2: 175, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 165, chainIndex_2: 0, nuclIndex_2: 175 nucl1: 164, chain1: 0, <---> nucl2: 176, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 164, chainIndex_2: 0, nuclIndex_2: 176 nucl1: 163, chain1: 0, <---> nucl2: 177, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 163, chainIndex_2: 0, nuclIndex_2: 177 nucl1: 162, chain1: 0, <---> nucl2: 178, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 162, chainIndex_2: 0, nuclIndex_2: 178 nucl1: 218, chain1: 0, <---> nucl2: 224, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 218, chainIndex_2: 0, nuclIndex_2: 224 nucl1: 217, chain1: 0, <---> nucl2: 225, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 217, chainIndex_2: 0, nuclIndex_2: 225 nucl1: 214, chain1: 0, <---> nucl2: 228, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 214, chainIndex_2: 0, nuclIndex_2: 228 nucl1: 213, chain1: 0, <---> nucl2: 229, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 213, chainIndex_2: 0, nuclIndex_2: 229 nucl1: 210, chain1: 0, <---> nucl2: 231, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 210, chainIndex_2: 0, nuclIndex_2: 231 nucl1: 209, chain1: 0, <---> nucl2: 232, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 209, chainIndex_2: 0, nuclIndex_2: 232 nucl1: 208, chain1: 0, <---> nucl2: 233, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 208, chainIndex_2: 0, nuclIndex_2: 233 nucl1: 207, chain1: 0, <---> nucl2: 234, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 207, chainIndex_2: 0, nuclIndex_2: 234 nucl1: 206, chain1: 0, <---> nucl2: 235, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 206, chainIndex_2: 0, nuclIndex_2: 235 nucl1: 205, chain1: 0, <---> nucl2: 236, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 205, chainIndex_2: 0, nuclIndex_2: 236 nucl1: 204, chain1: 0, <---> nucl2: 237, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 204, chainIndex_2: 0, nuclIndex_2: 237 nucl1: 203, chain1: 0, <---> nucl2: 238, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 203, chainIndex_2: 0, nuclIndex_2: 238 nucl1: 202, chain1: 0, <---> nucl2: 239, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 202, chainIndex_2: 0, nuclIndex_2: 239 nucl1: 201, chain1: 0, <---> nucl2: 240, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 201, chainIndex_2: 0, nuclIndex_2: 240 nucl1: 200, chain1: 0, <---> nucl2: 241, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 200, chainIndex_2: 0, nuclIndex_2: 241 nucl1: 198, chain1: 0, <---> nucl2: 243, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 198, chainIndex_2: 0, nuclIndex_2: 243 nucl1: 197, chain1: 0, <---> nucl2: 244, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 197, chainIndex_2: 0, nuclIndex_2: 244 nucl1: 196, chain1: 0, <---> nucl2: 245, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 196, chainIndex_2: 0, nuclIndex_2: 245 nucl1: 195, chain1: 0, <---> nucl2: 246, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 195, chainIndex_2: 0, nuclIndex_2: 246 nucl1: 194, chain1: 0, <---> nucl2: 247, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 194, chainIndex_2: 0, nuclIndex_2: 247 nucl1: 192, chain1: 0, <---> nucl2: 249, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 192, chainIndex_2: 0, nuclIndex_2: 249 nucl1: 191, chain1: 0, <---> nucl2: 250, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 191, chainIndex_2: 0, nuclIndex_2: 250 nucl1: 190, chain1: 0, <---> nucl2: 251, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 190, chainIndex_2: 0, nuclIndex_2: 251 nucl1: 188, chain1: 0, <---> nucl2: 253, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 188, chainIndex_2: 0, nuclIndex_2: 253 nucl1: 187, chain1: 0, <---> nucl2: 254, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 187, chainIndex_2: 0, nuclIndex_2: 254 nucl1: 185, chain1: 0, <---> nucl2: 256, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 185, chainIndex_2: 0, nuclIndex_2: 256 nucl1: 184, chain1: 0, <---> nucl2: 257, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 184, chainIndex_2: 0, nuclIndex_2: 257 nucl1: 183, chain1: 0, <---> nucl2: 258, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 183, chainIndex_2: 0, nuclIndex_2: 258 nucl1: 182, chain1: 0, <---> nucl2: 259, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 182, chainIndex_2: 0, nuclIndex_2: 259 nucl1: 181, chain1: 0, <---> nucl2: 260, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 181, chainIndex_2: 0, nuclIndex_2: 260 nucl1: 180, chain1: 0, <---> nucl2: 261, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 180, chainIndex_2: 0, nuclIndex_2: 261 nucl1: 179, chain1: 0, <---> nucl2: 262, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 179, chainIndex_2: 0, nuclIndex_2: 262 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 263.000000 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/53complex-bac5c90e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/53complex-bac5c90e/inputs/seq.fa: 1 curr_seq: _AGAAGUUUAUCUGUGUGAACUUCUUGGCUUAGUAUCGUUGAGAAGAAUCGAGAGAUUAGUGCAGUUUAAACAGUUUUUUAGAACGGAAGAUAACCAUGACUAAAAAACCAGGAGGGCCCGGUAAAAACCGGGCUAUCAAUAUGCUGAAACAGCAUAUUGACACCUGGGAAUAGACUGGGAGAUCUUCUGCUCUAUCUCAACAUCAGCUACUAGGCACAGAGCGCCGAAGUAUGUAGCUGGUGGUGAGGAAGAACACAGGAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGAAGUUUAUCUGUGUGAACUUCUUGGCUUAGUAUCGUUGAGAAGAAUCGAGAGAUUAGUGCAGUUUAAACAGUUUUUUAGAACGGAAGAUAACCAUGACUAAAAAACCAGGAGGGCCCGGUAAAAACCGGGCUAUCAAUAUGCUGAAACAGCAUAUUGACACCUGGGAAUAGACUGGGAGAUCUUCUGCUCUAUCUCAACAUCAGCUACUAGGCACAGAGCGCCGAAGUAUGUAGCUGGUGGUGAGGAAGAACACAGGAUCU 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 263 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: 1320 n_atoms_counter: 1320 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _....(((((.(((..(...(((((..((.........))..)))))((((....)))).)..)))..))))).(((((((((...((.......))....)))))))))...((.((((((((....)))))))).))........................(((((.......)))))(((((((.((.(((.(((((.(((((((((((..((..((.....))..)).))))))))))).))))).))).)).)))))))_ nucl1: 27, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 26, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 23, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 22, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 21, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 20, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 19, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 49, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 48, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 47, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 46, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 15, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 12, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 11, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 10, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 8, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 7, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 6, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 5, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 4, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 86, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 85, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 81, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 80, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 79, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 78, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 77, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 76, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 75, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 74, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 73, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 122, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 122, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 121, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 121, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 120, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 120, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 119, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 118, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 117, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 117, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 116, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 116, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 115, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 115, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 113, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 113, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 112, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 166, chain1: 0, <---> nucl2: 174, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 166, chainIndex_2: 0, nuclIndex_2: 174 nucl1: 165, chain1: 0, <---> nucl2: 175, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 165, chainIndex_2: 0, nuclIndex_2: 175 nucl1: 164, chain1: 0, <---> nucl2: 176, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 164, chainIndex_2: 0, nuclIndex_2: 176 nucl1: 163, chain1: 0, <---> nucl2: 177, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 163, chainIndex_2: 0, nuclIndex_2: 177 nucl1: 162, chain1: 0, <---> nucl2: 178, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 162, chainIndex_2: 0, nuclIndex_2: 178 nucl1: 218, chain1: 0, <---> nucl2: 224, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 218, chainIndex_2: 0, nuclIndex_2: 224 nucl1: 217, chain1: 0, <---> nucl2: 225, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 217, chainIndex_2: 0, nuclIndex_2: 225 nucl1: 214, chain1: 0, <---> nucl2: 228, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 214, chainIndex_2: 0, nuclIndex_2: 228 nucl1: 213, chain1: 0, <---> nucl2: 229, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 213, chainIndex_2: 0, nuclIndex_2: 229 nucl1: 210, chain1: 0, <---> nucl2: 231, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 210, chainIndex_2: 0, nuclIndex_2: 231 nucl1: 209, chain1: 0, <---> nucl2: 232, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 209, chainIndex_2: 0, nuclIndex_2: 232 nucl1: 208, chain1: 0, <---> nucl2: 233, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 208, chainIndex_2: 0, nuclIndex_2: 233 nucl1: 207, chain1: 0, <---> nucl2: 234, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 207, chainIndex_2: 0, nuclIndex_2: 234 nucl1: 206, chain1: 0, <---> nucl2: 235, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 206, chainIndex_2: 0, nuclIndex_2: 235 nucl1: 205, chain1: 0, <---> nucl2: 236, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 205, chainIndex_2: 0, nuclIndex_2: 236 nucl1: 204, chain1: 0, <---> nucl2: 237, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 204, chainIndex_2: 0, nuclIndex_2: 237 nucl1: 203, chain1: 0, <---> nucl2: 238, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 203, chainIndex_2: 0, nuclIndex_2: 238 nucl1: 202, chain1: 0, <---> nucl2: 239, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 202, chainIndex_2: 0, nuclIndex_2: 239 nucl1: 201, chain1: 0, <---> nucl2: 240, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 201, chainIndex_2: 0, nuclIndex_2: 240 nucl1: 200, chain1: 0, <---> nucl2: 241, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 200, chainIndex_2: 0, nuclIndex_2: 241 nucl1: 198, chain1: 0, <---> nucl2: 243, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 198, chainIndex_2: 0, nuclIndex_2: 243 nucl1: 197, chain1: 0, <---> nucl2: 244, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 197, chainIndex_2: 0, nuclIndex_2: 244 nucl1: 196, chain1: 0, <---> nucl2: 245, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 196, chainIndex_2: 0, nuclIndex_2: 245 nucl1: 195, chain1: 0, <---> nucl2: 246, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 195, chainIndex_2: 0, nuclIndex_2: 246 nucl1: 194, chain1: 0, <---> nucl2: 247, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 194, chainIndex_2: 0, nuclIndex_2: 247 nucl1: 192, chain1: 0, <---> nucl2: 249, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 192, chainIndex_2: 0, nuclIndex_2: 249 nucl1: 191, chain1: 0, <---> nucl2: 250, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 191, chainIndex_2: 0, nuclIndex_2: 250 nucl1: 190, chain1: 0, <---> nucl2: 251, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 190, chainIndex_2: 0, nuclIndex_2: 251 nucl1: 188, chain1: 0, <---> nucl2: 253, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 188, chainIndex_2: 0, nuclIndex_2: 253 nucl1: 187, chain1: 0, <---> nucl2: 254, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 187, chainIndex_2: 0, nuclIndex_2: 254 nucl1: 185, chain1: 0, <---> nucl2: 256, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 185, chainIndex_2: 0, nuclIndex_2: 256 nucl1: 184, chain1: 0, <---> nucl2: 257, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 184, chainIndex_2: 0, nuclIndex_2: 257 nucl1: 183, chain1: 0, <---> nucl2: 258, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 183, chainIndex_2: 0, nuclIndex_2: 258 nucl1: 182, chain1: 0, <---> nucl2: 259, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 182, chainIndex_2: 0, nuclIndex_2: 259 nucl1: 181, chain1: 0, <---> nucl2: 260, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 181, chainIndex_2: 0, nuclIndex_2: 260 nucl1: 180, chain1: 0, <---> nucl2: 261, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 180, chainIndex_2: 0, nuclIndex_2: 261 nucl1: 179, chain1: 0, <---> nucl2: 262, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 179, chainIndex_2: 0, nuclIndex_2: 262 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 263.000000 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/53complex-bac5c90e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/53complex-bac5c90e/inputs/seq.fa: 1 curr_seq: _AGAAGUUUAUCUGUGUGAACUUCUUGGCUUAGUAUCGUUGAGAAGAAUCGAGAGAUUAGUGCAGUUUAAACAGUUUUUUAGAACGGAAGAUAACCAUGACUAAAAAACCAGGAGGGCCCGGUAAAAACCGGGCUAUCAAUAUGCUGAAACAGCAUAUUGACACCUGGGAAUAGACUGGGAGAUCUUCUGCUCUAUCUCAACAUCAGCUACUAGGCACAGAGCGCCGAAGUAUGUAGCUGGUGGUGAGGAAGAACACAGGAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGAAGUUUAUCUGUGUGAACUUCUUGGCUUAGUAUCGUUGAGAAGAAUCGAGAGAUUAGUGCAGUUUAAACAGUUUUUUAGAACGGAAGAUAACCAUGACUAAAAAACCAGGAGGGCCCGGUAAAAACCGGGCUAUCAAUAUGCUGAAACAGCAUAUUGACACCUGGGAAUAGACUGGGAGAUCUUCUGCUCUAUCUCAACAUCAGCUACUAGGCACAGAGCGCCGAAGUAUGUAGCUGGUGGUGAGGAAGAACACAGGAUCU 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 263 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: 1320 n_atoms_counter: 1320 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _....(((((.(((..(...(((((..((.........))..)))))((((....)))).)..)))..))))).(((((((((...((.......))....)))))))))...((.((((((((....)))))))).))........................(((((.......)))))(((((((.((.(((.(((((.(((((((((((..((..((.....))..)).))))))))))).))))).))).)).)))))))_ nucl1: 27, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 26, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 23, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 22, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 21, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 20, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 19, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 49, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 48, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 47, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 46, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 15, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 12, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 11, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 10, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 8, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 7, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 6, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 5, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 4, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 86, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 85, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 81, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 80, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 79, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 78, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 77, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 76, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 75, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 74, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 73, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 122, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 122, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 121, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 121, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 120, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 120, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 119, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 118, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 117, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 117, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 116, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 116, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 115, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 115, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 113, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 113, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 112, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 166, chain1: 0, <---> nucl2: 174, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 166, chainIndex_2: 0, nuclIndex_2: 174 nucl1: 165, chain1: 0, <---> nucl2: 175, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 165, chainIndex_2: 0, nuclIndex_2: 175 nucl1: 164, chain1: 0, <---> nucl2: 176, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 164, chainIndex_2: 0, nuclIndex_2: 176 nucl1: 163, chain1: 0, <---> nucl2: 177, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 163, chainIndex_2: 0, nuclIndex_2: 177 nucl1: 162, chain1: 0, <---> nucl2: 178, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 162, chainIndex_2: 0, nuclIndex_2: 178 nucl1: 218, chain1: 0, <---> nucl2: 224, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 218, chainIndex_2: 0, nuclIndex_2: 224 nucl1: 217, chain1: 0, <---> nucl2: 225, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 217, chainIndex_2: 0, nuclIndex_2: 225 nucl1: 214, chain1: 0, <---> nucl2: 228, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 214, chainIndex_2: 0, nuclIndex_2: 228 nucl1: 213, chain1: 0, <---> nucl2: 229, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 213, chainIndex_2: 0, nuclIndex_2: 229 nucl1: 210, chain1: 0, <---> nucl2: 231, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 210, chainIndex_2: 0, nuclIndex_2: 231 nucl1: 209, chain1: 0, <---> nucl2: 232, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 209, chainIndex_2: 0, nuclIndex_2: 232 nucl1: 208, chain1: 0, <---> nucl2: 233, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 208, chainIndex_2: 0, nuclIndex_2: 233 nucl1: 207, chain1: 0, <---> nucl2: 234, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 207, chainIndex_2: 0, nuclIndex_2: 234 nucl1: 206, chain1: 0, <---> nucl2: 235, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 206, chainIndex_2: 0, nuclIndex_2: 235 nucl1: 205, chain1: 0, <---> nucl2: 236, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 205, chainIndex_2: 0, nuclIndex_2: 236 nucl1: 204, chain1: 0, <---> nucl2: 237, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 204, chainIndex_2: 0, nuclIndex_2: 237 nucl1: 203, chain1: 0, <---> nucl2: 238, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 203, chainIndex_2: 0, nuclIndex_2: 238 nucl1: 202, chain1: 0, <---> nucl2: 239, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 202, chainIndex_2: 0, nuclIndex_2: 239 nucl1: 201, chain1: 0, <---> nucl2: 240, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 201, chainIndex_2: 0, nuclIndex_2: 240 nucl1: 200, chain1: 0, <---> nucl2: 241, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 200, chainIndex_2: 0, nuclIndex_2: 241 nucl1: 198, chain1: 0, <---> nucl2: 243, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 198, chainIndex_2: 0, nuclIndex_2: 243 nucl1: 197, chain1: 0, <---> nucl2: 244, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 197, chainIndex_2: 0, nuclIndex_2: 244 nucl1: 196, chain1: 0, <---> nucl2: 245, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 196, chainIndex_2: 0, nuclIndex_2: 245 nucl1: 195, chain1: 0, <---> nucl2: 246, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 195, chainIndex_2: 0, nuclIndex_2: 246 nucl1: 194, chain1: 0, <---> nucl2: 247, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 194, chainIndex_2: 0, nuclIndex_2: 247 nucl1: 192, chain1: 0, <---> nucl2: 249, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 192, chainIndex_2: 0, nuclIndex_2: 249 nucl1: 191, chain1: 0, <---> nucl2: 250, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 191, chainIndex_2: 0, nuclIndex_2: 250 nucl1: 190, chain1: 0, <---> nucl2: 251, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 190, chainIndex_2: 0, nuclIndex_2: 251 nucl1: 188, chain1: 0, <---> nucl2: 253, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 188, chainIndex_2: 0, nuclIndex_2: 253 nucl1: 187, chain1: 0, <---> nucl2: 254, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 187, chainIndex_2: 0, nuclIndex_2: 254 nucl1: 185, chain1: 0, <---> nucl2: 256, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 185, chainIndex_2: 0, nuclIndex_2: 256 nucl1: 184, chain1: 0, <---> nucl2: 257, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 184, chainIndex_2: 0, nuclIndex_2: 257 nucl1: 183, chain1: 0, <---> nucl2: 258, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 183, chainIndex_2: 0, nuclIndex_2: 258 nucl1: 182, chain1: 0, <---> nucl2: 259, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 182, chainIndex_2: 0, nuclIndex_2: 259 nucl1: 181, chain1: 0, <---> nucl2: 260, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 181, chainIndex_2: 0, nuclIndex_2: 260 nucl1: 180, chain1: 0, <---> nucl2: 261, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 180, chainIndex_2: 0, nuclIndex_2: 261 nucl1: 179, chain1: 0, <---> nucl2: 262, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 179, chainIndex_2: 0, nuclIndex_2: 262 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 263.000000 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/53complex-bac5c90e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/53complex-bac5c90e/inputs/seq.fa: 1 curr_seq: _AGAAGUUUAUCUGUGUGAACUUCUUGGCUUAGUAUCGUUGAGAAGAAUCGAGAGAUUAGUGCAGUUUAAACAGUUUUUUAGAACGGAAGAUAACCAUGACUAAAAAACCAGGAGGGCCCGGUAAAAACCGGGCUAUCAAUAUGCUGAAACAGCAUAUUGACACCUGGGAAUAGACUGGGAGAUCUUCUGCUCUAUCUCAACAUCAGCUACUAGGCACAGAGCGCCGAAGUAUGUAGCUGGUGGUGAGGAAGAACACAGGAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGAAGUUUAUCUGUGUGAACUUCUUGGCUUAGUAUCGUUGAGAAGAAUCGAGAGAUUAGUGCAGUUUAAACAGUUUUUUAGAACGGAAGAUAACCAUGACUAAAAAACCAGGAGGGCCCGGUAAAAACCGGGCUAUCAAUAUGCUGAAACAGCAUAUUGACACCUGGGAAUAGACUGGGAGAUCUUCUGCUCUAUCUCAACAUCAGCUACUAGGCACAGAGCGCCGAAGUAUGUAGCUGGUGGUGAGGAAGAACACAGGAUCU 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 263 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: 1320 n_atoms_counter: 1320 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _....(((((.(((..(...(((((..((.........))..)))))((((....)))).)..)))..))))).(((((((((...((.......))....)))))))))...((.((((((((....)))))))).))........................(((((.......)))))(((((((.((.(((.(((((.(((((((((((..((..((.....))..)).))))))))))).))))).))).)).)))))))_ nucl1: 27, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 26, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 23, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 22, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 21, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 20, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 19, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 49, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 48, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 47, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 46, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 15, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 12, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 11, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 10, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 8, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 7, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 6, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 5, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 4, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 86, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 85, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 81, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 80, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 79, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 78, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 77, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 76, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 75, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 74, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 73, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 122, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 122, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 121, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 121, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 120, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 120, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 119, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 118, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 117, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 117, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 116, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 116, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 115, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 115, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 113, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 113, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 112, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 166, chain1: 0, <---> nucl2: 174, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 166, chainIndex_2: 0, nuclIndex_2: 174 nucl1: 165, chain1: 0, <---> nucl2: 175, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 165, chainIndex_2: 0, nuclIndex_2: 175 nucl1: 164, chain1: 0, <---> nucl2: 176, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 164, chainIndex_2: 0, nuclIndex_2: 176 nucl1: 163, chain1: 0, <---> nucl2: 177, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 163, chainIndex_2: 0, nuclIndex_2: 177 nucl1: 162, chain1: 0, <---> nucl2: 178, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 162, chainIndex_2: 0, nuclIndex_2: 178 nucl1: 218, chain1: 0, <---> nucl2: 224, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 218, chainIndex_2: 0, nuclIndex_2: 224 nucl1: 217, chain1: 0, <---> nucl2: 225, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 217, chainIndex_2: 0, nuclIndex_2: 225 nucl1: 214, chain1: 0, <---> nucl2: 228, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 214, chainIndex_2: 0, nuclIndex_2: 228 nucl1: 213, chain1: 0, <---> nucl2: 229, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 213, chainIndex_2: 0, nuclIndex_2: 229 nucl1: 210, chain1: 0, <---> nucl2: 231, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 210, chainIndex_2: 0, nuclIndex_2: 231 nucl1: 209, chain1: 0, <---> nucl2: 232, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 209, chainIndex_2: 0, nuclIndex_2: 232 nucl1: 208, chain1: 0, <---> nucl2: 233, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 208, chainIndex_2: 0, nuclIndex_2: 233 nucl1: 207, chain1: 0, <---> nucl2: 234, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 207, chainIndex_2: 0, nuclIndex_2: 234 nucl1: 206, chain1: 0, <---> nucl2: 235, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 206, chainIndex_2: 0, nuclIndex_2: 235 nucl1: 205, chain1: 0, <---> nucl2: 236, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 205, chainIndex_2: 0, nuclIndex_2: 236 nucl1: 204, chain1: 0, <---> nucl2: 237, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 204, chainIndex_2: 0, nuclIndex_2: 237 nucl1: 203, chain1: 0, <---> nucl2: 238, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 203, chainIndex_2: 0, nuclIndex_2: 238 nucl1: 202, chain1: 0, <---> nucl2: 239, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 202, chainIndex_2: 0, nuclIndex_2: 239 nucl1: 201, chain1: 0, <---> nucl2: 240, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 201, chainIndex_2: 0, nuclIndex_2: 240 nucl1: 200, chain1: 0, <---> nucl2: 241, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 200, chainIndex_2: 0, nuclIndex_2: 241 nucl1: 198, chain1: 0, <---> nucl2: 243, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 198, chainIndex_2: 0, nuclIndex_2: 243 nucl1: 197, chain1: 0, <---> nucl2: 244, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 197, chainIndex_2: 0, nuclIndex_2: 244 nucl1: 196, chain1: 0, <---> nucl2: 245, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 196, chainIndex_2: 0, nuclIndex_2: 245 nucl1: 195, chain1: 0, <---> nucl2: 246, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 195, chainIndex_2: 0, nuclIndex_2: 246 nucl1: 194, chain1: 0, <---> nucl2: 247, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 194, chainIndex_2: 0, nuclIndex_2: 247 nucl1: 192, chain1: 0, <---> nucl2: 249, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 192, chainIndex_2: 0, nuclIndex_2: 249 nucl1: 191, chain1: 0, <---> nucl2: 250, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 191, chainIndex_2: 0, nuclIndex_2: 250 nucl1: 190, chain1: 0, <---> nucl2: 251, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 190, chainIndex_2: 0, nuclIndex_2: 251 nucl1: 188, chain1: 0, <---> nucl2: 253, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 188, chainIndex_2: 0, nuclIndex_2: 253 nucl1: 187, chain1: 0, <---> nucl2: 254, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 187, chainIndex_2: 0, nuclIndex_2: 254 nucl1: 185, chain1: 0, <---> nucl2: 256, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 185, chainIndex_2: 0, nuclIndex_2: 256 nucl1: 184, chain1: 0, <---> nucl2: 257, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 184, chainIndex_2: 0, nuclIndex_2: 257 nucl1: 183, chain1: 0, <---> nucl2: 258, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 183, chainIndex_2: 0, nuclIndex_2: 258 nucl1: 182, chain1: 0, <---> nucl2: 259, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 182, chainIndex_2: 0, nuclIndex_2: 259 nucl1: 181, chain1: 0, <---> nucl2: 260, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 181, chainIndex_2: 0, nuclIndex_2: 260 nucl1: 180, chain1: 0, <---> nucl2: 261, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 180, chainIndex_2: 0, nuclIndex_2: 261 nucl1: 179, chain1: 0, <---> nucl2: 262, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 179, chainIndex_2: 0, nuclIndex_2: 262 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 263.000000 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/53complex-bac5c90e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/53complex-bac5c90e/inputs/seq.fa: 1 curr_seq: _AGAAGUUUAUCUGUGUGAACUUCUUGGCUUAGUAUCGUUGAGAAGAAUCGAGAGAUUAGUGCAGUUUAAACAGUUUUUUAGAACGGAAGAUAACCAUGACUAAAAAACCAGGAGGGCCCGGUAAAAACCGGGCUAUCAAUAUGCUGAAACAGCAUAUUGACACCUGGGAAUAGACUGGGAGAUCUUCUGCUCUAUCUCAACAUCAGCUACUAGGCACAGAGCGCCGAAGUAUGUAGCUGGUGGUGAGGAAGAACACAGGAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGAAGUUUAUCUGUGUGAACUUCUUGGCUUAGUAUCGUUGAGAAGAAUCGAGAGAUUAGUGCAGUUUAAACAGUUUUUUAGAACGGAAGAUAACCAUGACUAAAAAACCAGGAGGGCCCGGUAAAAACCGGGCUAUCAAUAUGCUGAAACAGCAUAUUGACACCUGGGAAUAGACUGGGAGAUCUUCUGCUCUAUCUCAACAUCAGCUACUAGGCACAGAGCGCCGAAGUAUGUAGCUGGUGGUGAGGAAGAACACAGGAUCU 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 263 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: 1320 n_atoms_counter: 1320 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _....(((((.(((..(...(((((..((.........))..)))))((((....)))).)..)))..))))).(((((((((...((.......))....)))))))))...((.((((((((....)))))))).))........................(((((.......)))))(((((((.((.(((.(((((.(((((((((((..((..((.....))..)).))))))))))).))))).))).)).)))))))_ nucl1: 27, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 26, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 23, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 22, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 21, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 20, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 19, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 49, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 48, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 47, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 46, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 15, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 12, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 11, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 10, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 8, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 7, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 6, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 5, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 4, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 86, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 85, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 81, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 80, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 79, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 78, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 77, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 76, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 75, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 74, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 73, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 122, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 122, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 121, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 121, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 120, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 120, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 119, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 118, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 117, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 117, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 116, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 116, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 115, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 115, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 113, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 113, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 112, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 166, chain1: 0, <---> nucl2: 174, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 166, chainIndex_2: 0, nuclIndex_2: 174 nucl1: 165, chain1: 0, <---> nucl2: 175, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 165, chainIndex_2: 0, nuclIndex_2: 175 nucl1: 164, chain1: 0, <---> nucl2: 176, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 164, chainIndex_2: 0, nuclIndex_2: 176 nucl1: 163, chain1: 0, <---> nucl2: 177, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 163, chainIndex_2: 0, nuclIndex_2: 177 nucl1: 162, chain1: 0, <---> nucl2: 178, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 162, chainIndex_2: 0, nuclIndex_2: 178 nucl1: 218, chain1: 0, <---> nucl2: 224, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 218, chainIndex_2: 0, nuclIndex_2: 224 nucl1: 217, chain1: 0, <---> nucl2: 225, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 217, chainIndex_2: 0, nuclIndex_2: 225 nucl1: 214, chain1: 0, <---> nucl2: 228, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 214, chainIndex_2: 0, nuclIndex_2: 228 nucl1: 213, chain1: 0, <---> nucl2: 229, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 213, chainIndex_2: 0, nuclIndex_2: 229 nucl1: 210, chain1: 0, <---> nucl2: 231, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 210, chainIndex_2: 0, nuclIndex_2: 231 nucl1: 209, chain1: 0, <---> nucl2: 232, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 209, chainIndex_2: 0, nuclIndex_2: 232 nucl1: 208, chain1: 0, <---> nucl2: 233, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 208, chainIndex_2: 0, nuclIndex_2: 233 nucl1: 207, chain1: 0, <---> nucl2: 234, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 207, chainIndex_2: 0, nuclIndex_2: 234 nucl1: 206, chain1: 0, <---> nucl2: 235, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 206, chainIndex_2: 0, nuclIndex_2: 235 nucl1: 205, chain1: 0, <---> nucl2: 236, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 205, chainIndex_2: 0, nuclIndex_2: 236 nucl1: 204, chain1: 0, <---> nucl2: 237, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 204, chainIndex_2: 0, nuclIndex_2: 237 nucl1: 203, chain1: 0, <---> nucl2: 238, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 203, chainIndex_2: 0, nuclIndex_2: 238 nucl1: 202, chain1: 0, <---> nucl2: 239, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 202, chainIndex_2: 0, nuclIndex_2: 239 nucl1: 201, chain1: 0, <---> nucl2: 240, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 201, chainIndex_2: 0, nuclIndex_2: 240 nucl1: 200, chain1: 0, <---> nucl2: 241, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 200, chainIndex_2: 0, nuclIndex_2: 241 nucl1: 198, chain1: 0, <---> nucl2: 243, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 198, chainIndex_2: 0, nuclIndex_2: 243 nucl1: 197, chain1: 0, <---> nucl2: 244, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 197, chainIndex_2: 0, nuclIndex_2: 244 nucl1: 196, chain1: 0, <---> nucl2: 245, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 196, chainIndex_2: 0, nuclIndex_2: 245 nucl1: 195, chain1: 0, <---> nucl2: 246, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 195, chainIndex_2: 0, nuclIndex_2: 246 nucl1: 194, chain1: 0, <---> nucl2: 247, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 194, chainIndex_2: 0, nuclIndex_2: 247 nucl1: 192, chain1: 0, <---> nucl2: 249, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 192, chainIndex_2: 0, nuclIndex_2: 249 nucl1: 191, chain1: 0, <---> nucl2: 250, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 191, chainIndex_2: 0, nuclIndex_2: 250 nucl1: 190, chain1: 0, <---> nucl2: 251, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 190, chainIndex_2: 0, nuclIndex_2: 251 nucl1: 188, chain1: 0, <---> nucl2: 253, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 188, chainIndex_2: 0, nuclIndex_2: 253 nucl1: 187, chain1: 0, <---> nucl2: 254, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 187, chainIndex_2: 0, nuclIndex_2: 254 nucl1: 185, chain1: 0, <---> nucl2: 256, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 185, chainIndex_2: 0, nuclIndex_2: 256 nucl1: 184, chain1: 0, <---> nucl2: 257, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 184, chainIndex_2: 0, nuclIndex_2: 257 nucl1: 183, chain1: 0, <---> nucl2: 258, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 183, chainIndex_2: 0, nuclIndex_2: 258 nucl1: 182, chain1: 0, <---> nucl2: 259, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 182, chainIndex_2: 0, nuclIndex_2: 259 nucl1: 181, chain1: 0, <---> nucl2: 260, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 181, chainIndex_2: 0, nuclIndex_2: 260 nucl1: 180, chain1: 0, <---> nucl2: 261, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 180, chainIndex_2: 0, nuclIndex_2: 261 nucl1: 179, chain1: 0, <---> nucl2: 262, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 179, chainIndex_2: 0, nuclIndex_2: 262 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 263.000000 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/53complex-bac5c90e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/53complex-bac5c90e/inputs/seq.fa: 1 curr_seq: _AGAAGUUUAUCUGUGUGAACUUCUUGGCUUAGUAUCGUUGAGAAGAAUCGAGAGAUUAGUGCAGUUUAAACAGUUUUUUAGAACGGAAGAUAACCAUGACUAAAAAACCAGGAGGGCCCGGUAAAAACCGGGCUAUCAAUAUGCUGAAACAGCAUAUUGACACCUGGGAAUAGACUGGGAGAUCUUCUGCUCUAUCUCAACAUCAGCUACUAGGCACAGAGCGCCGAAGUAUGUAGCUGGUGGUGAGGAAGAACACAGGAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGAAGUUUAUCUGUGUGAACUUCUUGGCUUAGUAUCGUUGAGAAGAAUCGAGAGAUUAGUGCAGUUUAAACAGUUUUUUAGAACGGAAGAUAACCAUGACUAAAAAACCAGGAGGGCCCGGUAAAAACCGGGCUAUCAAUAUGCUGAAACAGCAUAUUGACACCUGGGAAUAGACUGGGAGAUCUUCUGCUCUAUCUCAACAUCAGCUACUAGGCACAGAGCGCCGAAGUAUGUAGCUGGUGGUGAGGAAGAACACAGGAUCU 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 263 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: 1320 n_atoms_counter: 1320 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _....(((((.(((..(...(((((..((.........))..)))))((((....)))).)..)))..))))).(((((((((...((.......))....)))))))))...((.((((((((....)))))))).))........................(((((.......)))))(((((((.((.(((.(((((.(((((((((((..((..((.....))..)).))))))))))).))))).))).)).)))))))_ nucl1: 27, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 26, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 23, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 22, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 21, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 20, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 19, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 49, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 48, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 47, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 46, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 15, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 12, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 11, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 10, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 8, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 7, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 6, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 5, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 4, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 86, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 85, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 81, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 80, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 79, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 78, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 77, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 76, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 75, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 74, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 73, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 122, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 122, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 121, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 121, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 120, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 120, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 119, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 118, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 117, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 117, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 116, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 116, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 115, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 115, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 113, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 113, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 112, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 166, chain1: 0, <---> nucl2: 174, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 166, chainIndex_2: 0, nuclIndex_2: 174 nucl1: 165, chain1: 0, <---> nucl2: 175, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 165, chainIndex_2: 0, nuclIndex_2: 175 nucl1: 164, chain1: 0, <---> nucl2: 176, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 164, chainIndex_2: 0, nuclIndex_2: 176 nucl1: 163, chain1: 0, <---> nucl2: 177, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 163, chainIndex_2: 0, nuclIndex_2: 177 nucl1: 162, chain1: 0, <---> nucl2: 178, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 162, chainIndex_2: 0, nuclIndex_2: 178 nucl1: 218, chain1: 0, <---> nucl2: 224, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 218, chainIndex_2: 0, nuclIndex_2: 224 nucl1: 217, chain1: 0, <---> nucl2: 225, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 217, chainIndex_2: 0, nuclIndex_2: 225 nucl1: 214, chain1: 0, <---> nucl2: 228, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 214, chainIndex_2: 0, nuclIndex_2: 228 nucl1: 213, chain1: 0, <---> nucl2: 229, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 213, chainIndex_2: 0, nuclIndex_2: 229 nucl1: 210, chain1: 0, <---> nucl2: 231, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 210, chainIndex_2: 0, nuclIndex_2: 231 nucl1: 209, chain1: 0, <---> nucl2: 232, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 209, chainIndex_2: 0, nuclIndex_2: 232 nucl1: 208, chain1: 0, <---> nucl2: 233, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 208, chainIndex_2: 0, nuclIndex_2: 233 nucl1: 207, chain1: 0, <---> nucl2: 234, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 207, chainIndex_2: 0, nuclIndex_2: 234 nucl1: 206, chain1: 0, <---> nucl2: 235, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 206, chainIndex_2: 0, nuclIndex_2: 235 nucl1: 205, chain1: 0, <---> nucl2: 236, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 205, chainIndex_2: 0, nuclIndex_2: 236 nucl1: 204, chain1: 0, <---> nucl2: 237, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 204, chainIndex_2: 0, nuclIndex_2: 237 nucl1: 203, chain1: 0, <---> nucl2: 238, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 203, chainIndex_2: 0, nuclIndex_2: 238 nucl1: 202, chain1: 0, <---> nucl2: 239, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 202, chainIndex_2: 0, nuclIndex_2: 239 nucl1: 201, chain1: 0, <---> nucl2: 240, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 201, chainIndex_2: 0, nuclIndex_2: 240 nucl1: 200, chain1: 0, <---> nucl2: 241, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 200, chainIndex_2: 0, nuclIndex_2: 241 nucl1: 198, chain1: 0, <---> nucl2: 243, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 198, chainIndex_2: 0, nuclIndex_2: 243 nucl1: 197, chain1: 0, <---> nucl2: 244, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 197, chainIndex_2: 0, nuclIndex_2: 244 nucl1: 196, chain1: 0, <---> nucl2: 245, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 196, chainIndex_2: 0, nuclIndex_2: 245 nucl1: 195, chain1: 0, <---> nucl2: 246, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 195, chainIndex_2: 0, nuclIndex_2: 246 nucl1: 194, chain1: 0, <---> nucl2: 247, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 194, chainIndex_2: 0, nuclIndex_2: 247 nucl1: 192, chain1: 0, <---> nucl2: 249, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 192, chainIndex_2: 0, nuclIndex_2: 249 nucl1: 191, chain1: 0, <---> nucl2: 250, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 191, chainIndex_2: 0, nuclIndex_2: 250 nucl1: 190, chain1: 0, <---> nucl2: 251, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 190, chainIndex_2: 0, nuclIndex_2: 251 nucl1: 188, chain1: 0, <---> nucl2: 253, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 188, chainIndex_2: 0, nuclIndex_2: 253 nucl1: 187, chain1: 0, <---> nucl2: 254, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 187, chainIndex_2: 0, nuclIndex_2: 254 nucl1: 185, chain1: 0, <---> nucl2: 256, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 185, chainIndex_2: 0, nuclIndex_2: 256 nucl1: 184, chain1: 0, <---> nucl2: 257, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 184, chainIndex_2: 0, nuclIndex_2: 257 nucl1: 183, chain1: 0, <---> nucl2: 258, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 183, chainIndex_2: 0, nuclIndex_2: 258 nucl1: 182, chain1: 0, <---> nucl2: 259, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 182, chainIndex_2: 0, nuclIndex_2: 259 nucl1: 181, chain1: 0, <---> nucl2: 260, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 181, chainIndex_2: 0, nuclIndex_2: 260 nucl1: 180, chain1: 0, <---> nucl2: 261, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 180, chainIndex_2: 0, nuclIndex_2: 261 nucl1: 179, chain1: 0, <---> nucl2: 262, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 179, chainIndex_2: 0, nuclIndex_2: 262 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 263.000000 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/53complex-bac5c90e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/53complex-bac5c90e/inputs/seq.fa: 1 curr_seq: _AGAAGUUUAUCUGUGUGAACUUCUUGGCUUAGUAUCGUUGAGAAGAAUCGAGAGAUUAGUGCAGUUUAAACAGUUUUUUAGAACGGAAGAUAACCAUGACUAAAAAACCAGGAGGGCCCGGUAAAAACCGGGCUAUCAAUAUGCUGAAACAGCAUAUUGACACCUGGGAAUAGACUGGGAGAUCUUCUGCUCUAUCUCAACAUCAGCUACUAGGCACAGAGCGCCGAAGUAUGUAGCUGGUGGUGAGGAAGAACACAGGAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGAAGUUUAUCUGUGUGAACUUCUUGGCUUAGUAUCGUUGAGAAGAAUCGAGAGAUUAGUGCAGUUUAAACAGUUUUUUAGAACGGAAGAUAACCAUGACUAAAAAACCAGGAGGGCCCGGUAAAAACCGGGCUAUCAAUAUGCUGAAACAGCAUAUUGACACCUGGGAAUAGACUGGGAGAUCUUCUGCUCUAUCUCAACAUCAGCUACUAGGCACAGAGCGCCGAAGUAUGUAGCUGGUGGUGAGGAAGAACACAGGAUCU 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 263 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: 1320 n_atoms_counter: 1320 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _....(((((.(((..(...(((((..((.........))..)))))((((....)))).)..)))..))))).(((((((((...((.......))....)))))))))...((.((((((((....)))))))).))........................(((((.......)))))(((((((.((.(((.(((((.(((((((((((..((..((.....))..)).))))))))))).))))).))).)).)))))))_ nucl1: 27, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 26, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 23, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 22, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 21, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 20, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 19, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 49, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 48, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 47, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 46, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 15, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 12, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 11, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 10, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 8, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 7, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 6, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 5, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 4, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 86, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 85, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 81, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 80, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 79, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 78, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 77, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 76, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 75, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 74, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 73, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 122, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 122, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 121, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 121, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 120, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 120, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 119, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 118, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 117, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 117, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 116, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 116, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 115, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 115, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 113, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 113, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 112, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 166, chain1: 0, <---> nucl2: 174, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 166, chainIndex_2: 0, nuclIndex_2: 174 nucl1: 165, chain1: 0, <---> nucl2: 175, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 165, chainIndex_2: 0, nuclIndex_2: 175 nucl1: 164, chain1: 0, <---> nucl2: 176, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 164, chainIndex_2: 0, nuclIndex_2: 176 nucl1: 163, chain1: 0, <---> nucl2: 177, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 163, chainIndex_2: 0, nuclIndex_2: 177 nucl1: 162, chain1: 0, <---> nucl2: 178, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 162, chainIndex_2: 0, nuclIndex_2: 178 nucl1: 218, chain1: 0, <---> nucl2: 224, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 218, chainIndex_2: 0, nuclIndex_2: 224 nucl1: 217, chain1: 0, <---> nucl2: 225, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 217, chainIndex_2: 0, nuclIndex_2: 225 nucl1: 214, chain1: 0, <---> nucl2: 228, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 214, chainIndex_2: 0, nuclIndex_2: 228 nucl1: 213, chain1: 0, <---> nucl2: 229, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 213, chainIndex_2: 0, nuclIndex_2: 229 nucl1: 210, chain1: 0, <---> nucl2: 231, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 210, chainIndex_2: 0, nuclIndex_2: 231 nucl1: 209, chain1: 0, <---> nucl2: 232, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 209, chainIndex_2: 0, nuclIndex_2: 232 nucl1: 208, chain1: 0, <---> nucl2: 233, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 208, chainIndex_2: 0, nuclIndex_2: 233 nucl1: 207, chain1: 0, <---> nucl2: 234, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 207, chainIndex_2: 0, nuclIndex_2: 234 nucl1: 206, chain1: 0, <---> nucl2: 235, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 206, chainIndex_2: 0, nuclIndex_2: 235 nucl1: 205, chain1: 0, <---> nucl2: 236, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 205, chainIndex_2: 0, nuclIndex_2: 236 nucl1: 204, chain1: 0, <---> nucl2: 237, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 204, chainIndex_2: 0, nuclIndex_2: 237 nucl1: 203, chain1: 0, <---> nucl2: 238, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 203, chainIndex_2: 0, nuclIndex_2: 238 nucl1: 202, chain1: 0, <---> nucl2: 239, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 202, chainIndex_2: 0, nuclIndex_2: 239 nucl1: 201, chain1: 0, <---> nucl2: 240, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 201, chainIndex_2: 0, nuclIndex_2: 240 nucl1: 200, chain1: 0, <---> nucl2: 241, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 200, chainIndex_2: 0, nuclIndex_2: 241 nucl1: 198, chain1: 0, <---> nucl2: 243, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 198, chainIndex_2: 0, nuclIndex_2: 243 nucl1: 197, chain1: 0, <---> nucl2: 244, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 197, chainIndex_2: 0, nuclIndex_2: 244 nucl1: 196, chain1: 0, <---> nucl2: 245, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 196, chainIndex_2: 0, nuclIndex_2: 245 nucl1: 195, chain1: 0, <---> nucl2: 246, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 195, chainIndex_2: 0, nuclIndex_2: 246 nucl1: 194, chain1: 0, <---> nucl2: 247, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 194, chainIndex_2: 0, nuclIndex_2: 247 nucl1: 192, chain1: 0, <---> nucl2: 249, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 192, chainIndex_2: 0, nuclIndex_2: 249 nucl1: 191, chain1: 0, <---> nucl2: 250, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 191, chainIndex_2: 0, nuclIndex_2: 250 nucl1: 190, chain1: 0, <---> nucl2: 251, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 190, chainIndex_2: 0, nuclIndex_2: 251 nucl1: 188, chain1: 0, <---> nucl2: 253, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 188, chainIndex_2: 0, nuclIndex_2: 253 nucl1: 187, chain1: 0, <---> nucl2: 254, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 187, chainIndex_2: 0, nuclIndex_2: 254 nucl1: 185, chain1: 0, <---> nucl2: 256, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 185, chainIndex_2: 0, nuclIndex_2: 256 nucl1: 184, chain1: 0, <---> nucl2: 257, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 184, chainIndex_2: 0, nuclIndex_2: 257 nucl1: 183, chain1: 0, <---> nucl2: 258, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 183, chainIndex_2: 0, nuclIndex_2: 258 nucl1: 182, chain1: 0, <---> nucl2: 259, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 182, chainIndex_2: 0, nuclIndex_2: 259 nucl1: 181, chain1: 0, <---> nucl2: 260, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 181, chainIndex_2: 0, nuclIndex_2: 260 nucl1: 180, chain1: 0, <---> nucl2: 261, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 180, chainIndex_2: 0, nuclIndex_2: 261 nucl1: 179, chain1: 0, <---> nucl2: 262, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 179, chainIndex_2: 0, nuclIndex_2: 262 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 263.000000 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/53complex-bac5c90e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/53complex-bac5c90e/inputs/seq.fa: 1 curr_seq: _AGAAGUUUAUCUGUGUGAACUUCUUGGCUUAGUAUCGUUGAGAAGAAUCGAGAGAUUAGUGCAGUUUAAACAGUUUUUUAGAACGGAAGAUAACCAUGACUAAAAAACCAGGAGGGCCCGGUAAAAACCGGGCUAUCAAUAUGCUGAAACAGCAUAUUGACACCUGGGAAUAGACUGGGAGAUCUUCUGCUCUAUCUCAACAUCAGCUACUAGGCACAGAGCGCCGAAGUAUGUAGCUGGUGGUGAGGAAGAACACAGGAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGAAGUUUAUCUGUGUGAACUUCUUGGCUUAGUAUCGUUGAGAAGAAUCGAGAGAUUAGUGCAGUUUAAACAGUUUUUUAGAACGGAAGAUAACCAUGACUAAAAAACCAGGAGGGCCCGGUAAAAACCGGGCUAUCAAUAUGCUGAAACAGCAUAUUGACACCUGGGAAUAGACUGGGAGAUCUUCUGCUCUAUCUCAACAUCAGCUACUAGGCACAGAGCGCCGAAGUAUGUAGCUGGUGGUGAGGAAGAACACAGGAUCU 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 263 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: 1320 n_atoms_counter: 1320 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _....(((((.(((..(...(((((..((.........))..)))))((((....)))).)..)))..))))).(((((((((...((.......))....)))))))))...((.((((((((....)))))))).))........................(((((.......)))))(((((((.((.(((.(((((.(((((((((((..((..((.....))..)).))))))))))).))))).))).)).)))))))_ nucl1: 27, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 26, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 23, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 22, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 21, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 20, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 19, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 49, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 48, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 47, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 46, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 15, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 12, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 11, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 10, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 8, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 7, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 6, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 5, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 4, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 86, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 85, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 81, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 80, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 79, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 78, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 77, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 76, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 75, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 74, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 73, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 122, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 122, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 121, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 121, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 120, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 120, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 119, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 118, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 117, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 117, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 116, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 116, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 115, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 115, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 113, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 113, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 112, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 166, chain1: 0, <---> nucl2: 174, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 166, chainIndex_2: 0, nuclIndex_2: 174 nucl1: 165, chain1: 0, <---> nucl2: 175, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 165, chainIndex_2: 0, nuclIndex_2: 175 nucl1: 164, chain1: 0, <---> nucl2: 176, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 164, chainIndex_2: 0, nuclIndex_2: 176 nucl1: 163, chain1: 0, <---> nucl2: 177, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 163, chainIndex_2: 0, nuclIndex_2: 177 nucl1: 162, chain1: 0, <---> nucl2: 178, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 162, chainIndex_2: 0, nuclIndex_2: 178 nucl1: 218, chain1: 0, <---> nucl2: 224, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 218, chainIndex_2: 0, nuclIndex_2: 224 nucl1: 217, chain1: 0, <---> nucl2: 225, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 217, chainIndex_2: 0, nuclIndex_2: 225 nucl1: 214, chain1: 0, <---> nucl2: 228, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 214, chainIndex_2: 0, nuclIndex_2: 228 nucl1: 213, chain1: 0, <---> nucl2: 229, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 213, chainIndex_2: 0, nuclIndex_2: 229 nucl1: 210, chain1: 0, <---> nucl2: 231, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 210, chainIndex_2: 0, nuclIndex_2: 231 nucl1: 209, chain1: 0, <---> nucl2: 232, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 209, chainIndex_2: 0, nuclIndex_2: 232 nucl1: 208, chain1: 0, <---> nucl2: 233, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 208, chainIndex_2: 0, nuclIndex_2: 233 nucl1: 207, chain1: 0, <---> nucl2: 234, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 207, chainIndex_2: 0, nuclIndex_2: 234 nucl1: 206, chain1: 0, <---> nucl2: 235, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 206, chainIndex_2: 0, nuclIndex_2: 235 nucl1: 205, chain1: 0, <---> nucl2: 236, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 205, chainIndex_2: 0, nuclIndex_2: 236 nucl1: 204, chain1: 0, <---> nucl2: 237, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 204, chainIndex_2: 0, nuclIndex_2: 237 nucl1: 203, chain1: 0, <---> nucl2: 238, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 203, chainIndex_2: 0, nuclIndex_2: 238 nucl1: 202, chain1: 0, <---> nucl2: 239, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 202, chainIndex_2: 0, nuclIndex_2: 239 nucl1: 201, chain1: 0, <---> nucl2: 240, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 201, chainIndex_2: 0, nuclIndex_2: 240 nucl1: 200, chain1: 0, <---> nucl2: 241, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 200, chainIndex_2: 0, nuclIndex_2: 241 nucl1: 198, chain1: 0, <---> nucl2: 243, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 198, chainIndex_2: 0, nuclIndex_2: 243 nucl1: 197, chain1: 0, <---> nucl2: 244, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 197, chainIndex_2: 0, nuclIndex_2: 244 nucl1: 196, chain1: 0, <---> nucl2: 245, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 196, chainIndex_2: 0, nuclIndex_2: 245 nucl1: 195, chain1: 0, <---> nucl2: 246, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 195, chainIndex_2: 0, nuclIndex_2: 246 nucl1: 194, chain1: 0, <---> nucl2: 247, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 194, chainIndex_2: 0, nuclIndex_2: 247 nucl1: 192, chain1: 0, <---> nucl2: 249, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 192, chainIndex_2: 0, nuclIndex_2: 249 nucl1: 191, chain1: 0, <---> nucl2: 250, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 191, chainIndex_2: 0, nuclIndex_2: 250 nucl1: 190, chain1: 0, <---> nucl2: 251, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 190, chainIndex_2: 0, nuclIndex_2: 251 nucl1: 188, chain1: 0, <---> nucl2: 253, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 188, chainIndex_2: 0, nuclIndex_2: 253 nucl1: 187, chain1: 0, <---> nucl2: 254, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 187, chainIndex_2: 0, nuclIndex_2: 254 nucl1: 185, chain1: 0, <---> nucl2: 256, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 185, chainIndex_2: 0, nuclIndex_2: 256 nucl1: 184, chain1: 0, <---> nucl2: 257, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 184, chainIndex_2: 0, nuclIndex_2: 257 nucl1: 183, chain1: 0, <---> nucl2: 258, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 183, chainIndex_2: 0, nuclIndex_2: 258 nucl1: 182, chain1: 0, <---> nucl2: 259, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 182, chainIndex_2: 0, nuclIndex_2: 259 nucl1: 181, chain1: 0, <---> nucl2: 260, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 181, chainIndex_2: 0, nuclIndex_2: 260 nucl1: 180, chain1: 0, <---> nucl2: 261, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 180, chainIndex_2: 0, nuclIndex_2: 261 nucl1: 179, chain1: 0, <---> nucl2: 262, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 179, chainIndex_2: 0, nuclIndex_2: 262 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 263.000000 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: 8801.468276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 8801.468276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.654403 (E_RNA) where: Base-Base interactions energy: -23.135 where: short stacking energy: -23.135 Base-Backbone interact. energy: -0.000 local terms energy: -1023.518742 where: bonds (distance) C4'-P energy: -255.525 bonds (distance) P-C4' energy: -236.188 flat angles C4'-P-C4' energy: -193.101 flat angles P-C4'-P energy: -220.887 tors. eta vs tors. theta energy: -117.817 Dist. restrs. and SS energy: 9848.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 8801.468276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 8801.468276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.654403 (E_RNA) where: Base-Base interactions energy: -23.135 where: short stacking energy: -23.135 Base-Backbone interact. energy: -0.000 local terms energy: -1023.518742 where: bonds (distance) C4'-P energy: -255.525 bonds (distance) P-C4' energy: -236.188 flat angles C4'-P-C4' energy: -193.101 flat angles P-C4'-P energy: -220.887 tors. eta vs tors. theta energy: -117.817 Dist. restrs. and SS energy: 9848.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 8801.468276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 8801.468276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.654403 (E_RNA) where: Base-Base interactions energy: -23.135 where: short stacking energy: -23.135 Base-Backbone interact. energy: -0.000 local terms energy: -1023.518742 where: bonds (distance) C4'-P energy: -255.525 bonds (distance) P-C4' energy: -236.188 flat angles C4'-P-C4' energy: -193.101 flat angles P-C4'-P energy: -220.887 tors. eta vs tors. theta energy: -117.817 Dist. restrs. and SS energy: 9848.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 8801.468276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 8801.468276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.654403 (E_RNA) where: Base-Base interactions energy: -23.135 where: short stacking energy: -23.135 Base-Backbone interact. energy: -0.000 local terms energy: -1023.518742 where: bonds (distance) C4'-P energy: -255.525 bonds (distance) P-C4' energy: -236.188 flat angles C4'-P-C4' energy: -193.101 flat angles P-C4'-P energy: -220.887 tors. eta vs tors. theta energy: -117.817 Dist. restrs. and SS energy: 9848.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 8801.468276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 8801.468276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.654403 (E_RNA) where: Base-Base interactions energy: -23.135 where: short stacking energy: -23.135 Base-Backbone interact. energy: -0.000 local terms energy: -1023.518742 where: bonds (distance) C4'-P energy: -255.525 bonds (distance) P-C4' energy: -236.188 flat angles C4'-P-C4' energy: -193.101 flat angles P-C4'-P energy: -220.887 tors. eta vs tors. theta energy: -117.817 Dist. restrs. and SS energy: 9848.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 8801.468276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 8801.468276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.654403 (E_RNA) where: Base-Base interactions energy: -23.135 where: short stacking energy: -23.135 Base-Backbone interact. energy: -0.000 local terms energy: -1023.518742 where: bonds (distance) C4'-P energy: -255.525 bonds (distance) P-C4' energy: -236.188 flat angles C4'-P-C4' energy: -193.101 flat angles P-C4'-P energy: -220.887 tors. eta vs tors. theta energy: -117.817 Dist. restrs. and SS energy: 9848.123 (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: 1 Temperature: 1.200000 Total energy: 8801.468276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 8801.468276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.654403 (E_RNA) where: Base-Base interactions energy: -23.135 where: short stacking energy: -23.135 Base-Backbone interact. energy: -0.000 local terms energy: -1023.518742 where: bonds (distance) C4'-P energy: -255.525 bonds (distance) P-C4' energy: -236.188 flat angles C4'-P-C4' energy: -193.101 flat angles P-C4'-P energy: -220.887 tors. eta vs tors. theta energy: -117.817 Dist. restrs. and SS energy: 9848.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 8801.468276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 8801.468276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.654403 (E_RNA) where: Base-Base interactions energy: -23.135 where: short stacking energy: -23.135 Base-Backbone interact. energy: -0.000 local terms energy: -1023.518742 where: bonds (distance) C4'-P energy: -255.525 bonds (distance) P-C4' energy: -236.188 flat angles C4'-P-C4' energy: -193.101 flat angles P-C4'-P energy: -220.887 tors. eta vs tors. theta energy: -117.817 Dist. restrs. and SS energy: 9848.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 8801.468276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 8801.468276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.654403 (E_RNA) where: Base-Base interactions energy: -23.135 where: short stacking energy: -23.135 Base-Backbone interact. energy: -0.000 local terms energy: -1023.518742 where: bonds (distance) C4'-P energy: -255.525 bonds (distance) P-C4' energy: -236.188 flat angles C4'-P-C4' energy: -193.101 flat angles P-C4'-P energy: -220.887 tors. eta vs tors. theta energy: -117.817 Dist. restrs. and SS energy: 9848.123 (S_DIST_RNA) chem. 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: 8801.468276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 8801.468276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.654403 (E_RNA) where: Base-Base interactions energy: -23.135 where: short stacking energy: -23.135 Base-Backbone interact. energy: -0.000 local terms energy: -1023.518742 where: bonds (distance) C4'-P energy: -255.525 bonds (distance) P-C4' energy: -236.188 flat angles C4'-P-C4' energy: -193.101 flat angles P-C4'-P energy: -220.887 tors. eta vs tors. theta energy: -117.817 Dist. restrs. and SS energy: 9848.123 (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: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -271.759609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.759609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.006484 (E_RNA) where: Base-Base interactions energy: -795.058 where: short stacking energy: -456.076 Base-Backbone interact. energy: -1.495 local terms energy: -660.453524 where: bonds (distance) C4'-P energy: -149.844 bonds (distance) P-C4' energy: -164.733 flat angles C4'-P-C4' energy: -162.658 flat angles P-C4'-P energy: -90.125 tors. eta vs tors. theta energy: -93.094 Dist. restrs. and SS energy: 1185.247 (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: 2 Temperature: 0.950000 Total energy: 24.965707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 24.965707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.607039 (E_RNA) where: Base-Base interactions energy: -718.886 where: short stacking energy: -403.341 Base-Backbone interact. energy: 0.437 local terms energy: -652.158021 where: bonds (distance) C4'-P energy: -150.495 bonds (distance) P-C4' energy: -160.408 flat angles C4'-P-C4' energy: -152.641 flat angles P-C4'-P energy: -96.634 tors. eta vs tors. theta energy: -91.980 Dist. restrs. and SS energy: 1395.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -63.794209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.794209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.448888 (E_RNA) where: Base-Base interactions energy: -709.790 where: short stacking energy: -380.817 Base-Backbone interact. energy: -4.096 local terms energy: -600.563689 where: bonds (distance) C4'-P energy: -131.781 bonds (distance) P-C4' energy: -151.495 flat angles C4'-P-C4' energy: -137.408 flat angles P-C4'-P energy: -90.554 tors. eta vs tors. theta energy: -89.325 Dist. restrs. and SS energy: 1250.655 (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: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -340.376452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.376452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.846425 (E_RNA) where: Base-Base interactions energy: -807.139 where: short stacking energy: -378.051 Base-Backbone interact. energy: -1.079 local terms energy: -602.628899 where: bonds (distance) C4'-P energy: -166.856 bonds (distance) P-C4' energy: -146.810 flat angles C4'-P-C4' energy: -133.105 flat angles P-C4'-P energy: -65.803 tors. eta vs tors. theta energy: -90.054 Dist. restrs. and SS energy: 1070.470 (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: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -74.928571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.928571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.427599 (E_RNA) where: Base-Base interactions energy: -705.705 where: short stacking energy: -371.285 Base-Backbone interact. energy: -1.652 local terms energy: -553.070249 where: bonds (distance) C4'-P energy: -152.430 bonds (distance) P-C4' energy: -142.237 flat angles C4'-P-C4' energy: -122.403 flat angles P-C4'-P energy: -65.249 tors. eta vs tors. theta energy: -70.751 Dist. restrs. and SS energy: 1185.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -276.479161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.479161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.397918 (E_RNA) where: Base-Base interactions energy: -699.023 where: short stacking energy: -343.949 Base-Backbone interact. energy: 0.528 local terms energy: -524.903085 where: bonds (distance) C4'-P energy: -141.219 bonds (distance) P-C4' energy: -135.004 flat angles C4'-P-C4' energy: -122.996 flat angles P-C4'-P energy: -65.063 tors. eta vs tors. theta energy: -60.622 Dist. restrs. and SS energy: 946.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -248.362575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.362575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.643129 (E_RNA) where: Base-Base interactions energy: -629.296 where: short stacking energy: -315.641 Base-Backbone interact. energy: 3.212 local terms energy: -539.559044 where: bonds (distance) C4'-P energy: -139.292 bonds (distance) P-C4' energy: -158.586 flat angles C4'-P-C4' energy: -129.040 flat angles P-C4'-P energy: -59.300 tors. eta vs tors. theta energy: -53.342 Dist. restrs. and SS energy: 917.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -402.020221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.020221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.545801 (E_RNA) where: Base-Base interactions energy: -613.346 where: short stacking energy: -305.970 Base-Backbone interact. energy: -3.027 local terms energy: -457.172629 where: bonds (distance) C4'-P energy: -123.368 bonds (distance) P-C4' energy: -113.162 flat angles C4'-P-C4' energy: -103.751 flat angles P-C4'-P energy: -64.325 tors. eta vs tors. theta energy: -52.567 Dist. restrs. and SS energy: 671.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -336.563114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.563114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.452708 (E_RNA) where: Base-Base interactions energy: -560.036 where: short stacking energy: -281.552 Base-Backbone interact. energy: -2.836 local terms energy: -457.581292 where: bonds (distance) C4'-P energy: -130.071 bonds (distance) P-C4' energy: -120.984 flat angles C4'-P-C4' energy: -117.924 flat angles P-C4'-P energy: -44.621 tors. eta vs tors. theta energy: -43.982 Dist. restrs. and SS energy: 683.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -443.335784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.335784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.923035 (E_RNA) where: Base-Base interactions energy: -503.478 where: short stacking energy: -217.826 Base-Backbone interact. energy: 3.743 local terms energy: -470.187340 where: bonds (distance) C4'-P energy: -124.427 bonds (distance) P-C4' energy: -139.378 flat angles C4'-P-C4' energy: -109.977 flat angles P-C4'-P energy: -62.108 tors. eta vs tors. theta energy: -34.297 Dist. restrs. and SS energy: 526.587 (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: 3 Temperature: 0.900000 Total energy: -1349.813628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.813628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.241256 (E_RNA) where: Base-Base interactions energy: -1151.630 where: short stacking energy: -497.634 Base-Backbone interact. energy: -0.081 local terms energy: -676.530657 where: bonds (distance) C4'-P energy: -156.301 bonds (distance) P-C4' energy: -157.426 flat angles C4'-P-C4' energy: -159.196 flat angles P-C4'-P energy: -101.020 tors. eta vs tors. theta energy: -102.588 Dist. restrs. and SS energy: 478.428 (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: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -1164.897322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.897322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.473195 (E_RNA) where: Base-Base interactions energy: -991.821 where: short stacking energy: -446.246 Base-Backbone interact. energy: 3.419 local terms energy: -613.071240 where: bonds (distance) C4'-P energy: -141.066 bonds (distance) P-C4' energy: -167.705 flat angles C4'-P-C4' energy: -130.703 flat angles P-C4'-P energy: -79.828 tors. eta vs tors. theta energy: -93.770 Dist. restrs. and SS energy: 436.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -991.506319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.506319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.387631 (E_RNA) where: Base-Base interactions energy: -957.421 where: short stacking energy: -440.850 Base-Backbone interact. energy: -2.142 local terms energy: -600.824286 where: bonds (distance) C4'-P energy: -138.217 bonds (distance) P-C4' energy: -139.135 flat angles C4'-P-C4' energy: -144.651 flat angles P-C4'-P energy: -81.098 tors. eta vs tors. theta energy: -97.724 Dist. restrs. and SS energy: 568.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -1470.322136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.322136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.860509 (E_RNA) where: Base-Base interactions energy: -1123.756 where: short stacking energy: -488.287 Base-Backbone interact. energy: -1.784 local terms energy: -647.320532 where: bonds (distance) C4'-P energy: -132.679 bonds (distance) P-C4' energy: -156.785 flat angles C4'-P-C4' energy: -138.600 flat angles P-C4'-P energy: -89.801 tors. eta vs tors. theta energy: -129.456 Dist. restrs. and SS energy: 302.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -1185.014827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.014827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.676818 (E_RNA) where: Base-Base interactions energy: -909.972 where: short stacking energy: -430.489 Base-Backbone interact. energy: -0.564 local terms energy: -584.141146 where: bonds (distance) C4'-P energy: -125.232 bonds (distance) P-C4' energy: -153.687 flat angles C4'-P-C4' energy: -155.436 flat angles P-C4'-P energy: -63.823 tors. eta vs tors. theta energy: -85.962 Dist. restrs. and SS energy: 309.662 (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: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -1163.874380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.874380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.410110 (E_RNA) where: Base-Base interactions energy: -888.016 where: short stacking energy: -397.761 Base-Backbone interact. energy: -2.621 local terms energy: -555.772732 where: bonds (distance) C4'-P energy: -135.688 bonds (distance) P-C4' energy: -122.512 flat angles C4'-P-C4' energy: -128.494 flat angles P-C4'-P energy: -71.608 tors. eta vs tors. theta energy: -97.471 Dist. restrs. and SS energy: 282.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -1184.805325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.805325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.730344 (E_RNA) where: Base-Base interactions energy: -814.255 where: short stacking energy: -348.861 Base-Backbone interact. energy: 1.200 local terms energy: -554.674611 where: bonds (distance) C4'-P energy: -137.499 bonds (distance) P-C4' energy: -140.063 flat angles C4'-P-C4' energy: -131.269 flat angles P-C4'-P energy: -81.318 tors. eta vs tors. theta energy: -64.525 Dist. restrs. and SS energy: 182.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -1183.478702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.478702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.271499 (E_RNA) where: Base-Base interactions energy: -862.914 where: short stacking energy: -385.958 Base-Backbone interact. energy: -2.548 local terms energy: -490.809118 where: bonds (distance) C4'-P energy: -110.172 bonds (distance) P-C4' energy: -125.150 flat angles C4'-P-C4' energy: -122.533 flat angles P-C4'-P energy: -65.488 tors. eta vs tors. theta energy: -67.466 Dist. restrs. and SS energy: 172.793 (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: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -1089.754623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.754623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.146697 (E_RNA) where: Base-Base interactions energy: -790.706 where: short stacking energy: -347.191 Base-Backbone interact. energy: 3.789 local terms energy: -470.230311 where: bonds (distance) C4'-P energy: -122.450 bonds (distance) P-C4' energy: -142.266 flat angles C4'-P-C4' energy: -96.997 flat angles P-C4'-P energy: -55.836 tors. eta vs tors. theta energy: -52.681 Dist. restrs. and SS energy: 167.392 (S_DIST_RNA) chem. 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: -1043.136652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.136652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.887236 (E_RNA) where: Base-Base interactions energy: -756.061 where: short stacking energy: -339.667 Base-Backbone interact. energy: -0.972 local terms energy: -436.854186 where: bonds (distance) C4'-P energy: -123.145 bonds (distance) P-C4' energy: -115.057 flat angles C4'-P-C4' energy: -94.277 flat angles P-C4'-P energy: -47.663 tors. eta vs tors. theta energy: -56.713 Dist. restrs. and SS energy: 150.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -1792.744117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1792.744117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.290185 (E_RNA) where: Base-Base interactions energy: -1276.254 where: short stacking energy: -531.628 Base-Backbone interact. energy: -1.583 local terms energy: -694.453538 where: bonds (distance) C4'-P energy: -151.753 bonds (distance) P-C4' energy: -157.113 flat angles C4'-P-C4' energy: -168.207 flat angles P-C4'-P energy: -95.404 tors. eta vs tors. theta energy: -121.977 Dist. restrs. and SS energy: 179.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -1512.569715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.569715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.708833 (E_RNA) where: Base-Base interactions energy: -1078.822 where: short stacking energy: -473.794 Base-Backbone interact. energy: -4.786 local terms energy: -670.100020 where: bonds (distance) C4'-P energy: -161.813 bonds (distance) P-C4' energy: -162.995 flat angles C4'-P-C4' energy: -145.052 flat angles P-C4'-P energy: -103.255 tors. eta vs tors. theta energy: -96.985 Dist. restrs. and SS energy: 241.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -1868.519759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.519759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.796483 (E_RNA) where: Base-Base interactions energy: -1305.407 where: short stacking energy: -572.937 Base-Backbone interact. energy: 0.226 local terms energy: -682.614757 where: bonds (distance) C4'-P energy: -145.539 bonds (distance) P-C4' energy: -149.909 flat angles C4'-P-C4' energy: -143.582 flat angles P-C4'-P energy: -101.288 tors. eta vs tors. theta energy: -142.297 Dist. restrs. and SS energy: 119.277 (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: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -1507.257940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.257940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1741.283202 (E_RNA) where: Base-Base interactions energy: -1088.790 where: short stacking energy: -471.977 Base-Backbone interact. energy: -1.452 local terms energy: -651.041265 where: bonds (distance) C4'-P energy: -151.950 bonds (distance) P-C4' energy: -140.391 flat angles C4'-P-C4' energy: -157.389 flat angles P-C4'-P energy: -100.451 tors. eta vs tors. theta energy: -100.861 Dist. restrs. and SS energy: 234.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -1560.458091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.458091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1691.583430 (E_RNA) where: Base-Base interactions energy: -1105.062 where: short stacking energy: -491.566 Base-Backbone interact. energy: -1.878 local terms energy: -584.643440 where: bonds (distance) C4'-P energy: -138.304 bonds (distance) P-C4' energy: -140.995 flat angles C4'-P-C4' energy: -126.474 flat angles P-C4'-P energy: -82.228 tors. eta vs tors. theta energy: -96.643 Dist. restrs. and SS energy: 131.125 (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: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -1323.204955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.204955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.922207 (E_RNA) where: Base-Base interactions energy: -849.956 where: short stacking energy: -394.237 Base-Backbone interact. energy: 7.369 local terms energy: -608.335660 where: bonds (distance) C4'-P energy: -142.646 bonds (distance) P-C4' energy: -141.234 flat angles C4'-P-C4' energy: -136.339 flat angles P-C4'-P energy: -97.744 tors. eta vs tors. theta energy: -90.373 Dist. restrs. and SS energy: 127.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -1647.190409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.190409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.123327 (E_RNA) where: Base-Base interactions energy: -1105.808 where: short stacking energy: -468.811 Base-Backbone interact. energy: 0.130 local terms energy: -614.445652 where: bonds (distance) C4'-P energy: -134.186 bonds (distance) P-C4' energy: -133.324 flat angles C4'-P-C4' energy: -152.316 flat angles P-C4'-P energy: -74.671 tors. eta vs tors. theta energy: -119.949 Dist. restrs. and SS energy: 72.933 (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: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -1310.059739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.059739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.590144 (E_RNA) where: Base-Base interactions energy: -882.554 where: short stacking energy: -389.912 Base-Backbone interact. energy: 1.258 local terms energy: -524.294098 where: bonds (distance) C4'-P energy: -109.433 bonds (distance) P-C4' energy: -139.047 flat angles C4'-P-C4' energy: -119.258 flat angles P-C4'-P energy: -95.218 tors. eta vs tors. theta energy: -61.337 Dist. restrs. and SS energy: 95.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -1355.175690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.175690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.237666 (E_RNA) where: Base-Base interactions energy: -941.326 where: short stacking energy: -391.420 Base-Backbone interact. energy: 1.443 local terms energy: -536.354715 where: bonds (distance) C4'-P energy: -127.228 bonds (distance) P-C4' energy: -126.810 flat angles C4'-P-C4' energy: -125.356 flat angles P-C4'-P energy: -66.613 tors. eta vs tors. theta energy: -90.348 Dist. restrs. and SS energy: 121.062 (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: 4 Temperature: 1.350000 Total energy: -1449.993942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.993942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.679629 (E_RNA) where: Base-Base interactions energy: -956.612 where: short stacking energy: -382.916 Base-Backbone interact. energy: -2.984 local terms energy: -566.083693 where: bonds (distance) C4'-P energy: -130.240 bonds (distance) P-C4' energy: -129.818 flat angles C4'-P-C4' energy: -139.432 flat angles P-C4'-P energy: -77.310 tors. eta vs tors. theta energy: -89.284 Dist. restrs. and SS energy: 75.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -2122.549169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.549169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.903539 (E_RNA) where: Base-Base interactions energy: -1447.552 where: short stacking energy: -620.229 Base-Backbone interact. energy: -6.372 local terms energy: -769.979204 where: bonds (distance) C4'-P energy: -164.083 bonds (distance) P-C4' energy: -172.511 flat angles C4'-P-C4' energy: -167.165 flat angles P-C4'-P energy: -103.252 tors. eta vs tors. theta energy: -162.969 Dist. restrs. and SS energy: 101.354 (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: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -2119.340141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.340141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.272046 (E_RNA) where: Base-Base interactions energy: -1479.678 where: short stacking energy: -620.889 Base-Backbone interact. energy: -2.694 local terms energy: -719.900691 where: bonds (distance) C4'-P energy: -133.175 bonds (distance) P-C4' energy: -156.226 flat angles C4'-P-C4' energy: -156.579 flat angles P-C4'-P energy: -102.713 tors. eta vs tors. theta energy: -171.208 Dist. restrs. and SS energy: 82.932 (S_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: 5 Temperature: 1.000000 Total energy: -1642.186332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.186332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.391288 (E_RNA) where: Base-Base interactions energy: -1098.878 where: short stacking energy: -475.948 Base-Backbone interact. energy: -3.114 local terms energy: -660.398383 where: bonds (distance) C4'-P energy: -151.068 bonds (distance) P-C4' energy: -153.188 flat angles C4'-P-C4' energy: -159.030 flat angles P-C4'-P energy: -93.578 tors. eta vs tors. theta energy: -103.535 Dist. restrs. and SS energy: 120.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -1754.603954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.603954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.211589 (E_RNA) where: Base-Base interactions energy: -1265.423 where: short stacking energy: -557.370 Base-Backbone interact. energy: 3.005 local terms energy: -654.793908 where: bonds (distance) C4'-P energy: -131.728 bonds (distance) P-C4' energy: -133.502 flat angles C4'-P-C4' energy: -153.645 flat angles P-C4'-P energy: -89.016 tors. eta vs tors. theta energy: -146.903 Dist. restrs. and SS energy: 162.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -1735.382386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.382386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1822.896172 (E_RNA) where: Base-Base interactions energy: -1184.938 where: short stacking energy: -501.996 Base-Backbone interact. energy: -6.241 local terms energy: -631.717785 where: bonds (distance) C4'-P energy: -134.291 bonds (distance) P-C4' energy: -144.076 flat angles C4'-P-C4' energy: -135.246 flat angles P-C4'-P energy: -90.172 tors. eta vs tors. theta energy: -127.932 Dist. restrs. and SS energy: 87.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -1836.718379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.718379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.889766 (E_RNA) where: Base-Base interactions energy: -1273.775 where: short stacking energy: -533.186 Base-Backbone interact. energy: 2.977 local terms energy: -638.092151 where: bonds (distance) C4'-P energy: -144.689 bonds (distance) P-C4' energy: -131.920 flat angles C4'-P-C4' energy: -134.865 flat angles P-C4'-P energy: -81.781 tors. eta vs tors. theta energy: -144.838 Dist. restrs. and SS energy: 72.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -1431.134395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.134395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.712889 (E_RNA) where: Base-Base interactions energy: -933.022 where: short stacking energy: -427.541 Base-Backbone interact. energy: -1.755 local terms energy: -579.936110 where: bonds (distance) C4'-P energy: -141.781 bonds (distance) P-C4' energy: -128.360 flat angles C4'-P-C4' energy: -150.369 flat angles P-C4'-P energy: -67.505 tors. eta vs tors. theta energy: -91.921 Dist. restrs. and SS energy: 83.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -1457.651690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.651690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.805323 (E_RNA) where: Base-Base interactions energy: -980.530 where: short stacking energy: -415.599 Base-Backbone interact. energy: -3.020 local terms energy: -554.255601 where: bonds (distance) C4'-P energy: -106.216 bonds (distance) P-C4' energy: -137.874 flat angles C4'-P-C4' energy: -140.433 flat angles P-C4'-P energy: -82.538 tors. eta vs tors. theta energy: -87.194 Dist. restrs. and SS energy: 80.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -1487.175053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.175053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.960261 (E_RNA) where: Base-Base interactions energy: -1027.157 where: short stacking energy: -415.433 Base-Backbone interact. energy: 1.930 local terms energy: -553.732987 where: bonds (distance) C4'-P energy: -130.234 bonds (distance) P-C4' energy: -136.541 flat angles C4'-P-C4' energy: -126.065 flat angles P-C4'-P energy: -79.730 tors. eta vs tors. theta energy: -81.164 Dist. restrs. and SS energy: 91.785 (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: 5 Temperature: 1.350000 Total energy: -1456.486870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.486870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.910994 (E_RNA) where: Base-Base interactions energy: -1006.204 where: short stacking energy: -434.026 Base-Backbone interact. energy: -2.332 local terms energy: -518.375049 where: bonds (distance) C4'-P energy: -126.023 bonds (distance) P-C4' energy: -131.769 flat angles C4'-P-C4' energy: -107.600 flat angles P-C4'-P energy: -59.437 tors. eta vs tors. theta energy: -93.546 Dist. restrs. and SS energy: 70.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -2325.716864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2325.716864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2393.376342 (E_RNA) where: Base-Base interactions energy: -1580.374 where: short stacking energy: -672.302 Base-Backbone interact. energy: -2.516 local terms energy: -810.485605 where: bonds (distance) C4'-P energy: -159.241 bonds (distance) P-C4' energy: -174.988 flat angles C4'-P-C4' energy: -182.104 flat angles P-C4'-P energy: -107.061 tors. eta vs tors. theta energy: -187.091 Dist. restrs. and SS energy: 67.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -2116.223949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.223949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.248894 (E_RNA) where: Base-Base interactions energy: -1427.254 where: short stacking energy: -590.515 Base-Backbone interact. energy: -2.262 local terms energy: -740.732993 where: bonds (distance) C4'-P energy: -153.902 bonds (distance) P-C4' energy: -159.746 flat angles C4'-P-C4' energy: -154.607 flat angles P-C4'-P energy: -112.012 tors. eta vs tors. theta energy: -160.466 Dist. restrs. and SS energy: 54.025 (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: 2 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -1962.684161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.684161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.821687 (E_RNA) where: Base-Base interactions energy: -1374.641 where: short stacking energy: -572.334 Base-Backbone interact. energy: -4.107 local terms energy: -683.074053 where: bonds (distance) C4'-P energy: -128.815 bonds (distance) P-C4' energy: -150.035 flat angles C4'-P-C4' energy: -165.520 flat angles P-C4'-P energy: -97.859 tors. eta vs tors. theta energy: -140.845 Dist. restrs. and SS energy: 99.138 (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: 3 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -1687.660875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.660875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1757.532211 (E_RNA) where: Base-Base interactions energy: -1132.017 where: short stacking energy: -466.455 Base-Backbone interact. energy: -3.700 local terms energy: -621.815194 where: bonds (distance) C4'-P energy: -157.376 bonds (distance) P-C4' energy: -140.576 flat angles C4'-P-C4' energy: -144.802 flat angles P-C4'-P energy: -60.024 tors. eta vs tors. theta energy: -119.037 Dist. restrs. and SS energy: 69.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -1997.514223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.514223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.624991 (E_RNA) where: Base-Base interactions energy: -1364.504 where: short stacking energy: -598.333 Base-Backbone interact. energy: -2.435 local terms energy: -692.686201 where: bonds (distance) C4'-P energy: -145.579 bonds (distance) P-C4' energy: -146.124 flat angles C4'-P-C4' energy: -160.979 flat angles P-C4'-P energy: -85.811 tors. eta vs tors. theta energy: -154.194 Dist. restrs. and SS energy: 62.111 (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: 6 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -1798.183307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.183307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.058501 (E_RNA) where: Base-Base interactions energy: -1193.026 where: short stacking energy: -489.047 Base-Backbone interact. energy: -2.762 local terms energy: -658.271108 where: bonds (distance) C4'-P energy: -145.864 bonds (distance) P-C4' energy: -161.867 flat angles C4'-P-C4' energy: -145.641 flat angles P-C4'-P energy: -101.739 tors. eta vs tors. theta energy: -103.160 Dist. restrs. and SS energy: 55.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -1567.119524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.119524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.540293 (E_RNA) where: Base-Base interactions energy: -1035.753 where: short stacking energy: -432.592 Base-Backbone interact. energy: 2.851 local terms energy: -610.637970 where: bonds (distance) C4'-P energy: -132.487 bonds (distance) P-C4' energy: -164.433 flat angles C4'-P-C4' energy: -127.306 flat angles P-C4'-P energy: -88.314 tors. eta vs tors. theta energy: -98.099 Dist. restrs. and SS energy: 76.421 (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: 5 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -1415.121131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.121131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.793306 (E_RNA) where: Base-Base interactions energy: -967.487 where: short stacking energy: -375.613 Base-Backbone interact. energy: -2.692 local terms energy: -537.615075 where: bonds (distance) C4'-P energy: -123.115 bonds (distance) P-C4' energy: -117.161 flat angles C4'-P-C4' energy: -126.945 flat angles P-C4'-P energy: -99.307 tors. eta vs tors. theta energy: -71.086 Dist. restrs. and SS energy: 92.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -1627.003623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.003623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.693218 (E_RNA) where: Base-Base interactions energy: -1139.829 where: short stacking energy: -459.458 Base-Backbone interact. energy: 5.483 local terms energy: -568.346848 where: bonds (distance) C4'-P energy: -126.671 bonds (distance) P-C4' energy: -134.806 flat angles C4'-P-C4' energy: -125.373 flat angles P-C4'-P energy: -73.068 tors. eta vs tors. theta energy: -108.430 Dist. restrs. and SS energy: 75.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -1542.785432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.785432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.619113 (E_RNA) where: Base-Base interactions energy: -1032.092 where: short stacking energy: -432.049 Base-Backbone interact. energy: -1.630 local terms energy: -572.897330 where: bonds (distance) C4'-P energy: -135.566 bonds (distance) P-C4' energy: -130.089 flat angles C4'-P-C4' energy: -129.567 flat angles P-C4'-P energy: -76.957 tors. eta vs tors. theta energy: -100.719 Dist. restrs. and SS energy: 63.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -2331.445979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2331.445979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2399.886525 (E_RNA) where: Base-Base interactions energy: -1604.951 where: short stacking energy: -701.174 Base-Backbone interact. energy: -2.214 local terms energy: -792.721273 where: bonds (distance) C4'-P energy: -154.890 bonds (distance) P-C4' energy: -170.391 flat angles C4'-P-C4' energy: -170.597 flat angles P-C4'-P energy: -113.034 tors. eta vs tors. theta energy: -183.808 Dist. restrs. and SS energy: 68.441 (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: 1 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -2159.058036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.058036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.593225 (E_RNA) where: Base-Base interactions energy: -1503.927 where: short stacking energy: -642.057 Base-Backbone interact. energy: 0.515 local terms energy: -707.181232 where: bonds (distance) C4'-P energy: -149.431 bonds (distance) P-C4' energy: -141.020 flat angles C4'-P-C4' energy: -158.648 flat angles P-C4'-P energy: -91.644 tors. eta vs tors. theta energy: -166.439 Dist. restrs. and SS energy: 51.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -2052.889052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.889052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.204367 (E_RNA) where: Base-Base interactions energy: -1420.695 where: short stacking energy: -594.959 Base-Backbone interact. energy: -4.461 local terms energy: -693.047639 where: bonds (distance) C4'-P energy: -137.362 bonds (distance) P-C4' energy: -160.436 flat angles C4'-P-C4' energy: -150.061 flat angles P-C4'-P energy: -96.873 tors. eta vs tors. theta energy: -148.315 Dist. restrs. and SS energy: 65.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -2068.868709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.868709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.623096 (E_RNA) where: Base-Base interactions energy: -1420.776 where: short stacking energy: -644.804 Base-Backbone interact. energy: 3.302 local terms energy: -709.149521 where: bonds (distance) C4'-P energy: -140.794 bonds (distance) P-C4' energy: -146.588 flat angles C4'-P-C4' energy: -160.401 flat angles P-C4'-P energy: -105.229 tors. eta vs tors. theta energy: -156.138 Dist. restrs. and SS energy: 57.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -1637.141397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.141397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.494122 (E_RNA) where: Base-Base interactions energy: -1108.367 where: short stacking energy: -461.102 Base-Backbone interact. energy: -1.367 local terms energy: -600.759707 where: bonds (distance) C4'-P energy: -144.148 bonds (distance) P-C4' energy: -140.989 flat angles C4'-P-C4' energy: -142.383 flat angles P-C4'-P energy: -74.625 tors. eta vs tors. theta energy: -98.614 Dist. restrs. and SS energy: 73.353 (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: 6 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -1814.061337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.061337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.113232 (E_RNA) where: Base-Base interactions energy: -1242.275 where: short stacking energy: -506.875 Base-Backbone interact. energy: -1.539 local terms energy: -629.299070 where: bonds (distance) C4'-P energy: -139.881 bonds (distance) P-C4' energy: -153.969 flat angles C4'-P-C4' energy: -120.419 flat angles P-C4'-P energy: -98.206 tors. eta vs tors. theta energy: -116.824 Dist. restrs. and SS energy: 59.052 (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: 7 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -1663.502471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.502471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.647273 (E_RNA) where: Base-Base interactions energy: -1139.750 where: short stacking energy: -455.521 Base-Backbone interact. energy: -0.085 local terms energy: -583.811927 where: bonds (distance) C4'-P energy: -119.175 bonds (distance) P-C4' energy: -137.111 flat angles C4'-P-C4' energy: -138.012 flat angles P-C4'-P energy: -91.782 tors. eta vs tors. theta energy: -97.731 Dist. restrs. and SS energy: 60.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -1715.685999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.685999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.524371 (E_RNA) where: Base-Base interactions energy: -1173.655 where: short stacking energy: -491.143 Base-Backbone interact. energy: -2.461 local terms energy: -613.407887 where: bonds (distance) C4'-P energy: -130.274 bonds (distance) P-C4' energy: -131.285 flat angles C4'-P-C4' energy: -147.908 flat angles P-C4'-P energy: -84.263 tors. eta vs tors. theta energy: -119.678 Dist. restrs. and SS energy: 73.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -1403.367555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.367555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.202248 (E_RNA) where: Base-Base interactions energy: -965.089 where: short stacking energy: -381.463 Base-Backbone interact. energy: 0.618 local terms energy: -535.730494 where: bonds (distance) C4'-P energy: -142.909 bonds (distance) P-C4' energy: -130.788 flat angles C4'-P-C4' energy: -111.312 flat angles P-C4'-P energy: -69.218 tors. eta vs tors. theta energy: -81.504 Dist. restrs. and SS energy: 96.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -1536.919402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.919402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.363448 (E_RNA) where: Base-Base interactions energy: -1021.550 where: short stacking energy: -424.070 Base-Backbone interact. energy: -1.335 local terms energy: -587.478701 where: bonds (distance) C4'-P energy: -121.721 bonds (distance) P-C4' energy: -137.096 flat angles C4'-P-C4' energy: -132.257 flat angles P-C4'-P energy: -88.000 tors. eta vs tors. theta energy: -108.405 Dist. restrs. and SS energy: 73.444 (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: 4 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -2390.071673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2390.071673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2457.663176 (E_RNA) where: Base-Base interactions energy: -1657.793 where: short stacking energy: -726.918 Base-Backbone interact. energy: -1.605 local terms energy: -798.265669 where: bonds (distance) C4'-P energy: -160.042 bonds (distance) P-C4' energy: -149.852 flat angles C4'-P-C4' energy: -167.003 flat angles P-C4'-P energy: -120.798 tors. eta vs tors. theta energy: -200.571 Dist. restrs. and SS energy: 67.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -2246.387869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.387869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.958646 (E_RNA) where: Base-Base interactions energy: -1543.444 where: short stacking energy: -663.723 Base-Backbone interact. energy: -1.609 local terms energy: -749.905472 where: bonds (distance) C4'-P energy: -138.532 bonds (distance) P-C4' energy: -156.943 flat angles C4'-P-C4' energy: -160.998 flat angles P-C4'-P energy: -104.687 tors. eta vs tors. theta energy: -188.745 Dist. restrs. and SS energy: 48.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -2209.716397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.716397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.147982 (E_RNA) where: Base-Base interactions energy: -1520.380 where: short stacking energy: -646.010 Base-Backbone interact. energy: -4.214 local terms energy: -749.553873 where: bonds (distance) C4'-P energy: -161.292 bonds (distance) P-C4' energy: -156.816 flat angles C4'-P-C4' energy: -171.225 flat angles P-C4'-P energy: -90.354 tors. eta vs tors. theta energy: -169.867 Dist. restrs. and SS energy: 64.432 (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: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -2091.015927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.015927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.901751 (E_RNA) where: Base-Base interactions energy: -1447.644 where: short stacking energy: -595.912 Base-Backbone interact. energy: -6.435 local terms energy: -700.823290 where: bonds (distance) C4'-P energy: -139.812 bonds (distance) P-C4' energy: -141.814 flat angles C4'-P-C4' energy: -158.810 flat angles P-C4'-P energy: -96.380 tors. eta vs tors. theta energy: -164.007 Dist. restrs. and SS energy: 63.886 (S_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: 8 Temperature: 1.100000 Total energy: -1927.794388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.794388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.198342 (E_RNA) where: Base-Base interactions energy: -1316.645 where: short stacking energy: -553.336 Base-Backbone interact. energy: -0.418 local terms energy: -670.134638 where: bonds (distance) C4'-P energy: -137.202 bonds (distance) P-C4' energy: -138.873 flat angles C4'-P-C4' energy: -155.552 flat angles P-C4'-P energy: -102.262 tors. eta vs tors. theta energy: -136.246 Dist. restrs. and SS energy: 59.404 (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: 3 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -1670.433105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.433105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.190842 (E_RNA) where: Base-Base interactions energy: -1130.235 where: short stacking energy: -494.783 Base-Backbone interact. energy: -1.691 local terms energy: -595.264558 where: bonds (distance) C4'-P energy: -114.085 bonds (distance) P-C4' energy: -147.318 flat angles C4'-P-C4' energy: -128.549 flat angles P-C4'-P energy: -88.649 tors. eta vs tors. theta energy: -116.664 Dist. restrs. and SS energy: 56.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -1824.556179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.556179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.749215 (E_RNA) where: Base-Base interactions energy: -1279.450 where: short stacking energy: -552.891 Base-Backbone interact. energy: -1.173 local terms energy: -619.127078 where: bonds (distance) C4'-P energy: -125.793 bonds (distance) P-C4' energy: -131.714 flat angles C4'-P-C4' energy: -130.761 flat angles P-C4'-P energy: -76.395 tors. eta vs tors. theta energy: -154.465 Dist. restrs. and SS energy: 75.193 (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: 7 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -1559.090748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.090748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.832900 (E_RNA) where: Base-Base interactions energy: -1088.964 where: short stacking energy: -457.376 Base-Backbone interact. energy: 5.035 local terms energy: -543.904688 where: bonds (distance) C4'-P energy: -101.742 bonds (distance) P-C4' energy: -136.770 flat angles C4'-P-C4' energy: -140.187 flat angles P-C4'-P energy: -67.104 tors. eta vs tors. theta energy: -98.102 Dist. restrs. and SS energy: 68.742 (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: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -1646.713679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.713679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1704.166810 (E_RNA) where: Base-Base interactions energy: -1173.894 where: short stacking energy: -454.459 Base-Backbone interact. energy: -0.326 local terms energy: -529.947053 where: bonds (distance) C4'-P energy: -106.864 bonds (distance) P-C4' energy: -126.677 flat angles C4'-P-C4' energy: -130.398 flat angles P-C4'-P energy: -62.940 tors. eta vs tors. theta energy: -103.068 Dist. restrs. and SS energy: 57.453 (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: 5 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -1388.136295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.136295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.400997 (E_RNA) where: Base-Base interactions energy: -954.009 where: short stacking energy: -400.027 Base-Backbone interact. energy: 2.077 local terms energy: -517.468752 where: bonds (distance) C4'-P energy: -132.894 bonds (distance) P-C4' energy: -137.760 flat angles C4'-P-C4' energy: -114.714 flat angles P-C4'-P energy: -58.531 tors. eta vs tors. theta energy: -73.570 Dist. restrs. and SS energy: 81.265 (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: 4 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -2475.957859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2475.957859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2541.257545 (E_RNA) where: Base-Base interactions energy: -1726.696 where: short stacking energy: -738.594 Base-Backbone interact. energy: -0.379 local terms energy: -814.182100 where: bonds (distance) C4'-P energy: -165.743 bonds (distance) P-C4' energy: -163.683 flat angles C4'-P-C4' energy: -176.224 flat angles P-C4'-P energy: -102.134 tors. eta vs tors. theta energy: -206.399 Dist. restrs. and SS energy: 65.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -2320.462076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.462076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2377.309382 (E_RNA) where: Base-Base interactions energy: -1593.726 where: short stacking energy: -693.857 Base-Backbone interact. energy: -4.448 local terms energy: -779.134988 where: bonds (distance) C4'-P energy: -139.456 bonds (distance) P-C4' energy: -149.735 flat angles C4'-P-C4' energy: -178.171 flat angles P-C4'-P energy: -114.917 tors. eta vs tors. theta energy: -196.856 Dist. restrs. and SS energy: 56.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -2270.190458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.190458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2324.414835 (E_RNA) where: Base-Base interactions energy: -1587.289 where: short stacking energy: -699.553 Base-Backbone interact. energy: 1.435 local terms energy: -738.561451 where: bonds (distance) C4'-P energy: -138.859 bonds (distance) P-C4' energy: -151.336 flat angles C4'-P-C4' energy: -159.645 flat angles P-C4'-P energy: -101.739 tors. eta vs tors. theta energy: -186.982 Dist. restrs. and SS energy: 54.224 (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: 2 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -2107.717420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.717420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.911298 (E_RNA) where: Base-Base interactions energy: -1449.764 where: short stacking energy: -587.434 Base-Backbone interact. energy: 2.338 local terms energy: -730.485121 where: bonds (distance) C4'-P energy: -153.051 bonds (distance) P-C4' energy: -140.892 flat angles C4'-P-C4' energy: -168.348 flat angles P-C4'-P energy: -95.504 tors. eta vs tors. theta energy: -172.690 Dist. restrs. and SS energy: 70.194 (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: 6 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -2007.825683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.825683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.798358 (E_RNA) where: Base-Base interactions energy: -1357.129 where: short stacking energy: -592.211 Base-Backbone interact. energy: -3.682 local terms energy: -700.986762 where: bonds (distance) C4'-P energy: -140.760 bonds (distance) P-C4' energy: -139.825 flat angles C4'-P-C4' energy: -164.502 flat angles P-C4'-P energy: -89.326 tors. eta vs tors. theta energy: -166.573 Dist. restrs. and SS energy: 53.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -1966.238702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.238702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.730798 (E_RNA) where: Base-Base interactions energy: -1347.573 where: short stacking energy: -566.563 Base-Backbone interact. energy: 4.714 local terms energy: -689.871744 where: bonds (distance) C4'-P energy: -144.927 bonds (distance) P-C4' energy: -165.656 flat angles C4'-P-C4' energy: -142.618 flat angles P-C4'-P energy: -87.173 tors. eta vs tors. theta energy: -149.498 Dist. restrs. and SS energy: 66.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -1625.986250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.986250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.692053 (E_RNA) where: Base-Base interactions energy: -1103.876 where: short stacking energy: -458.834 Base-Backbone interact. energy: -5.147 local terms energy: -569.669339 where: bonds (distance) C4'-P energy: -124.061 bonds (distance) P-C4' energy: -128.803 flat angles C4'-P-C4' energy: -141.003 flat angles P-C4'-P energy: -77.914 tors. eta vs tors. theta energy: -97.889 Dist. restrs. and SS energy: 52.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -1869.332477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.332477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.797456 (E_RNA) where: Base-Base interactions energy: -1296.586 where: short stacking energy: -541.936 Base-Backbone interact. energy: -0.047 local terms energy: -637.164578 where: bonds (distance) C4'-P energy: -122.135 bonds (distance) P-C4' energy: -137.077 flat angles C4'-P-C4' energy: -140.427 flat angles P-C4'-P energy: -92.454 tors. eta vs tors. theta energy: -145.072 Dist. restrs. and SS energy: 64.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -1520.985025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.985025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.082268 (E_RNA) where: Base-Base interactions energy: -1006.034 where: short stacking energy: -437.446 Base-Backbone interact. energy: 5.395 local terms energy: -595.443570 where: bonds (distance) C4'-P energy: -144.130 bonds (distance) P-C4' energy: -152.027 flat angles C4'-P-C4' energy: -128.644 flat angles P-C4'-P energy: -65.553 tors. eta vs tors. theta energy: -105.089 Dist. restrs. and SS energy: 75.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -1400.373447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.373447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.010474 (E_RNA) where: Base-Base interactions energy: -922.205 where: short stacking energy: -396.688 Base-Backbone interact. energy: -2.269 local terms energy: -558.535926 where: bonds (distance) C4'-P energy: -127.981 bonds (distance) P-C4' energy: -141.625 flat angles C4'-P-C4' energy: -122.410 flat angles P-C4'-P energy: -69.434 tors. eta vs tors. theta energy: -97.086 Dist. restrs. and SS energy: 82.637 (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: 4 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -2500.632541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2500.632541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2565.124268 (E_RNA) where: Base-Base interactions energy: -1740.164 where: short stacking energy: -743.747 Base-Backbone interact. energy: -3.150 local terms energy: -821.810314 where: bonds (distance) C4'-P energy: -166.137 bonds (distance) P-C4' energy: -150.800 flat angles C4'-P-C4' energy: -189.679 flat angles P-C4'-P energy: -108.481 tors. eta vs tors. theta energy: -206.713 Dist. restrs. and SS energy: 64.492 (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: 1 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -2361.204804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2361.204804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2428.776119 (E_RNA) where: Base-Base interactions energy: -1653.932 where: short stacking energy: -704.707 Base-Backbone interact. energy: -1.487 local terms energy: -773.357277 where: bonds (distance) C4'-P energy: -147.776 bonds (distance) P-C4' energy: -149.140 flat angles C4'-P-C4' energy: -181.556 flat angles P-C4'-P energy: -111.200 tors. eta vs tors. theta energy: -183.685 Dist. restrs. and SS energy: 67.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -2309.222577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2309.222577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2365.956238 (E_RNA) where: Base-Base interactions energy: -1610.203 where: short stacking energy: -688.500 Base-Backbone interact. energy: -1.098 local terms energy: -754.655191 where: bonds (distance) C4'-P energy: -143.619 bonds (distance) P-C4' energy: -152.352 flat angles C4'-P-C4' energy: -167.796 flat angles P-C4'-P energy: -89.626 tors. eta vs tors. theta energy: -201.262 Dist. restrs. and SS energy: 56.734 (S_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: -2171.823431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.823431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.262210 (E_RNA) where: Base-Base interactions energy: -1524.198 where: short stacking energy: -602.621 Base-Backbone interact. energy: -4.067 local terms energy: -717.997332 where: bonds (distance) C4'-P energy: -137.842 bonds (distance) P-C4' energy: -166.669 flat angles C4'-P-C4' energy: -150.112 flat angles P-C4'-P energy: -94.029 tors. eta vs tors. theta energy: -169.345 Dist. restrs. and SS energy: 74.439 (S_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: -2054.619143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.619143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.019123 (E_RNA) where: Base-Base interactions energy: -1378.959 where: short stacking energy: -600.909 Base-Backbone interact. energy: -1.005 local terms energy: -734.054875 where: bonds (distance) C4'-P energy: -152.247 bonds (distance) P-C4' energy: -145.360 flat angles C4'-P-C4' energy: -159.866 flat angles P-C4'-P energy: -109.083 tors. eta vs tors. theta energy: -167.499 Dist. restrs. and SS energy: 59.400 (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: 8 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -2031.747845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.747845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.037621 (E_RNA) where: Base-Base interactions energy: -1424.188 where: short stacking energy: -584.749 Base-Backbone interact. energy: 1.227 local terms energy: -680.076957 where: bonds (distance) C4'-P energy: -131.384 bonds (distance) P-C4' energy: -130.847 flat angles C4'-P-C4' energy: -150.248 flat angles P-C4'-P energy: -113.397 tors. eta vs tors. theta energy: -154.201 Dist. restrs. and SS energy: 71.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -1957.532206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.532206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.215053 (E_RNA) where: Base-Base interactions energy: -1353.615 where: short stacking energy: -544.160 Base-Backbone interact. energy: -3.471 local terms energy: -655.128990 where: bonds (distance) C4'-P energy: -136.201 bonds (distance) P-C4' energy: -133.528 flat angles C4'-P-C4' energy: -150.866 flat angles P-C4'-P energy: -98.451 tors. eta vs tors. theta energy: -136.082 Dist. restrs. and SS energy: 54.683 (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: 3 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -1521.657192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.657192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.303242 (E_RNA) where: Base-Base interactions energy: -1022.688 where: short stacking energy: -418.047 Base-Backbone interact. energy: 2.905 local terms energy: -570.520361 where: bonds (distance) C4'-P energy: -127.392 bonds (distance) P-C4' energy: -136.847 flat angles C4'-P-C4' energy: -127.406 flat angles P-C4'-P energy: -72.264 tors. eta vs tors. theta energy: -106.611 Dist. restrs. and SS energy: 68.646 (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: 5 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -1603.252780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.252780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.988021 (E_RNA) where: Base-Base interactions energy: -1154.655 where: short stacking energy: -461.877 Base-Backbone interact. energy: 2.618 local terms energy: -519.951045 where: bonds (distance) C4'-P energy: -101.614 bonds (distance) P-C4' energy: -118.042 flat angles C4'-P-C4' energy: -110.703 flat angles P-C4'-P energy: -78.243 tors. eta vs tors. theta energy: -111.349 Dist. restrs. and SS energy: 68.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -1474.916923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.916923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.322154 (E_RNA) where: Base-Base interactions energy: -1042.263 where: short stacking energy: -435.554 Base-Backbone interact. energy: -5.509 local terms energy: -508.549819 where: bonds (distance) C4'-P energy: -115.111 bonds (distance) P-C4' energy: -93.254 flat angles C4'-P-C4' energy: -105.547 flat angles P-C4'-P energy: -91.735 tors. eta vs tors. theta energy: -102.903 Dist. restrs. and SS energy: 81.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -2481.979152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2481.979152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2546.600799 (E_RNA) where: Base-Base interactions energy: -1700.243 where: short stacking energy: -738.096 Base-Backbone interact. energy: -3.303 local terms energy: -843.054962 where: bonds (distance) C4'-P energy: -169.733 bonds (distance) P-C4' energy: -176.345 flat angles C4'-P-C4' energy: -189.477 flat angles P-C4'-P energy: -97.018 tors. eta vs tors. theta energy: -210.482 Dist. restrs. and SS energy: 64.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -2349.014893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2349.014893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2398.300459 (E_RNA) where: Base-Base interactions energy: -1625.541 where: short stacking energy: -674.801 Base-Backbone interact. energy: -5.014 local terms energy: -767.745658 where: bonds (distance) C4'-P energy: -140.634 bonds (distance) P-C4' energy: -157.304 flat angles C4'-P-C4' energy: -163.966 flat angles P-C4'-P energy: -111.005 tors. eta vs tors. theta energy: -194.836 Dist. restrs. and SS energy: 49.286 (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: 1 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -2336.193502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2336.193502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2406.552758 (E_RNA) where: Base-Base interactions energy: -1629.318 where: short stacking energy: -723.026 Base-Backbone interact. energy: -2.764 local terms energy: -774.471668 where: bonds (distance) C4'-P energy: -148.598 bonds (distance) P-C4' energy: -149.526 flat angles C4'-P-C4' energy: -160.979 flat angles P-C4'-P energy: -117.962 tors. eta vs tors. theta energy: -197.406 Dist. restrs. and SS energy: 70.359 (S_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: -2182.767243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.767243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.307781 (E_RNA) where: Base-Base interactions energy: -1499.164 where: short stacking energy: -632.485 Base-Backbone interact. energy: -1.993 local terms energy: -761.151164 where: bonds (distance) C4'-P energy: -138.016 bonds (distance) P-C4' energy: -161.665 flat angles C4'-P-C4' energy: -176.910 flat angles P-C4'-P energy: -107.051 tors. eta vs tors. theta energy: -177.509 Dist. restrs. and SS energy: 79.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -2117.825277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.825277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.701729 (E_RNA) where: Base-Base interactions energy: -1463.527 where: short stacking energy: -611.935 Base-Backbone interact. energy: -1.613 local terms energy: -708.562222 where: bonds (distance) C4'-P energy: -151.777 bonds (distance) P-C4' energy: -132.255 flat angles C4'-P-C4' energy: -145.620 flat angles P-C4'-P energy: -102.930 tors. eta vs tors. theta energy: -175.980 Dist. restrs. and SS energy: 55.876 (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: 11 Temperature: 1.150000 Total energy: -2068.199438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.199438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.204813 (E_RNA) where: Base-Base interactions energy: -1467.359 where: short stacking energy: -634.688 Base-Backbone interact. energy: -3.807 local terms energy: -665.038342 where: bonds (distance) C4'-P energy: -136.164 bonds (distance) P-C4' energy: -122.260 flat angles C4'-P-C4' energy: -144.883 flat angles P-C4'-P energy: -89.540 tors. eta vs tors. theta energy: -172.192 Dist. restrs. and SS energy: 68.005 (S_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: 11 Temperature: 1.200000 Total energy: -2014.668516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.668516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.560999 (E_RNA) where: Base-Base interactions energy: -1395.838 where: short stacking energy: -599.699 Base-Backbone interact. energy: -4.482 local terms energy: -679.241502 where: bonds (distance) C4'-P energy: -142.121 bonds (distance) P-C4' energy: -122.088 flat angles C4'-P-C4' energy: -155.822 flat angles P-C4'-P energy: -97.992 tors. eta vs tors. theta energy: -161.219 Dist. restrs. and SS energy: 64.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -1740.075665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.075665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.101573 (E_RNA) where: Base-Base interactions energy: -1206.969 where: short stacking energy: -521.860 Base-Backbone interact. energy: -3.698 local terms energy: -615.434582 where: bonds (distance) C4'-P energy: -136.144 bonds (distance) P-C4' energy: -131.220 flat angles C4'-P-C4' energy: -125.152 flat angles P-C4'-P energy: -92.243 tors. eta vs tors. theta energy: -130.675 Dist. restrs. and SS energy: 86.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -1445.786428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.786428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.999593 (E_RNA) where: Base-Base interactions energy: -969.591 where: short stacking energy: -395.318 Base-Backbone interact. energy: 0.751 local terms energy: -564.159599 where: bonds (distance) C4'-P energy: -146.494 bonds (distance) P-C4' energy: -137.847 flat angles C4'-P-C4' energy: -118.456 flat angles P-C4'-P energy: -60.250 tors. eta vs tors. theta energy: -101.112 Dist. restrs. and SS energy: 87.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -1524.159947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.159947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.992116 (E_RNA) where: Base-Base interactions energy: -1062.707 where: short stacking energy: -444.411 Base-Backbone interact. energy: -2.397 local terms energy: -532.888038 where: bonds (distance) C4'-P energy: -127.868 bonds (distance) P-C4' energy: -133.383 flat angles C4'-P-C4' energy: -107.905 flat angles P-C4'-P energy: -58.251 tors. eta vs tors. theta energy: -105.480 Dist. restrs. and SS energy: 73.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -2472.063907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2472.063907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2544.662223 (E_RNA) where: Base-Base interactions energy: -1719.499 where: short stacking energy: -721.229 Base-Backbone interact. energy: -3.685 local terms energy: -821.477763 where: bonds (distance) C4'-P energy: -138.886 bonds (distance) P-C4' energy: -181.697 flat angles C4'-P-C4' energy: -168.135 flat angles P-C4'-P energy: -121.131 tors. eta vs tors. theta energy: -211.629 Dist. restrs. and SS energy: 72.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -2426.294363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2426.294363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2483.140179 (E_RNA) where: Base-Base interactions energy: -1693.230 where: short stacking energy: -727.193 Base-Backbone interact. energy: -3.880 local terms energy: -786.029959 where: bonds (distance) C4'-P energy: -150.458 bonds (distance) P-C4' energy: -153.222 flat angles C4'-P-C4' energy: -166.804 flat angles P-C4'-P energy: -115.619 tors. eta vs tors. theta energy: -199.927 Dist. restrs. and SS energy: 56.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -2340.182363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2340.182363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2398.784185 (E_RNA) where: Base-Base interactions energy: -1655.086 where: short stacking energy: -684.827 Base-Backbone interact. energy: -1.063 local terms energy: -742.634426 where: bonds (distance) C4'-P energy: -137.065 bonds (distance) P-C4' energy: -148.050 flat angles C4'-P-C4' energy: -155.292 flat angles P-C4'-P energy: -109.859 tors. eta vs tors. theta energy: -192.368 Dist. restrs. and SS energy: 58.602 (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: 2 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -2231.373003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.373003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2311.028152 (E_RNA) where: Base-Base interactions energy: -1586.000 where: short stacking energy: -665.078 Base-Backbone interact. energy: -5.214 local terms energy: -719.814663 where: bonds (distance) C4'-P energy: -135.452 bonds (distance) P-C4' energy: -134.044 flat angles C4'-P-C4' energy: -164.806 flat angles P-C4'-P energy: -102.209 tors. eta vs tors. theta energy: -183.303 Dist. restrs. and SS energy: 79.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -2128.765887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.765887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.726181 (E_RNA) where: Base-Base interactions energy: -1444.063 where: short stacking energy: -614.013 Base-Backbone interact. energy: -0.510 local terms energy: -737.153439 where: bonds (distance) C4'-P energy: -150.504 bonds (distance) P-C4' energy: -156.132 flat angles C4'-P-C4' energy: -157.468 flat angles P-C4'-P energy: -104.991 tors. eta vs tors. theta energy: -168.057 Dist. restrs. and SS energy: 52.960 (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: 12 Temperature: 1.150000 Total energy: -2083.976465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.976465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.688340 (E_RNA) where: Base-Base interactions energy: -1439.686 where: short stacking energy: -590.439 Base-Backbone interact. energy: 0.084 local terms energy: -713.086407 where: bonds (distance) C4'-P energy: -137.465 bonds (distance) P-C4' energy: -134.208 flat angles C4'-P-C4' energy: -156.330 flat angles P-C4'-P energy: -123.664 tors. eta vs tors. theta energy: -161.420 Dist. restrs. and SS energy: 68.712 (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: 12 Temperature: 1.200000 Total energy: -2085.074523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.074523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.754295 (E_RNA) where: Base-Base interactions energy: -1458.822 where: short stacking energy: -580.554 Base-Backbone interact. energy: 1.046 local terms energy: -685.977876 where: bonds (distance) C4'-P energy: -122.636 bonds (distance) P-C4' energy: -142.654 flat angles C4'-P-C4' energy: -153.112 flat angles P-C4'-P energy: -97.503 tors. eta vs tors. theta energy: -170.073 Dist. restrs. and SS energy: 58.680 (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: 12 Temperature: 1.250000 Total energy: -1846.005482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.005482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.595853 (E_RNA) where: Base-Base interactions energy: -1321.325 where: short stacking energy: -518.782 Base-Backbone interact. energy: -5.689 local terms energy: -570.582287 where: bonds (distance) C4'-P energy: -121.688 bonds (distance) P-C4' energy: -110.842 flat angles C4'-P-C4' energy: -115.510 flat angles P-C4'-P energy: -93.565 tors. eta vs tors. theta energy: -128.978 Dist. restrs. and SS energy: 51.590 (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: 7 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -1660.350581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.350581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.062490 (E_RNA) where: Base-Base interactions energy: -1149.878 where: short stacking energy: -470.175 Base-Backbone interact. energy: 2.297 local terms energy: -578.481777 where: bonds (distance) C4'-P energy: -125.610 bonds (distance) P-C4' energy: -113.504 flat angles C4'-P-C4' energy: -130.232 flat angles P-C4'-P energy: -93.119 tors. eta vs tors. theta energy: -116.017 Dist. restrs. and SS energy: 65.712 (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: 3 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -1442.603147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.603147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.189420 (E_RNA) where: Base-Base interactions energy: -983.628 where: short stacking energy: -416.305 Base-Backbone interact. energy: -0.484 local terms energy: -552.077085 where: bonds (distance) C4'-P energy: -133.774 bonds (distance) P-C4' energy: -142.580 flat angles C4'-P-C4' energy: -133.596 flat angles P-C4'-P energy: -61.703 tors. eta vs tors. theta energy: -80.425 Dist. restrs. and SS energy: 93.586 (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: 4 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -2510.190263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2510.190263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2572.672087 (E_RNA) where: Base-Base interactions energy: -1754.136 where: short stacking energy: -745.348 Base-Backbone interact. energy: -1.836 local terms energy: -816.699891 where: bonds (distance) C4'-P energy: -152.910 bonds (distance) P-C4' energy: -150.657 flat angles C4'-P-C4' energy: -177.140 flat angles P-C4'-P energy: -128.997 tors. eta vs tors. theta energy: -206.996 Dist. restrs. and SS energy: 62.482 (S_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: 13 Temperature: 0.950000 Total energy: -2473.444735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2473.444735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2525.662252 (E_RNA) where: Base-Base interactions energy: -1717.921 where: short stacking energy: -730.449 Base-Backbone interact. energy: -0.333 local terms energy: -807.407857 where: bonds (distance) C4'-P energy: -162.697 bonds (distance) P-C4' energy: -173.508 flat angles C4'-P-C4' energy: -164.152 flat angles P-C4'-P energy: -94.867 tors. eta vs tors. theta energy: -212.183 Dist. restrs. and SS energy: 52.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -2348.699128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2348.699128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2404.351912 (E_RNA) where: Base-Base interactions energy: -1621.250 where: short stacking energy: -697.113 Base-Backbone interact. energy: 0.419 local terms energy: -783.521078 where: bonds (distance) C4'-P energy: -150.426 bonds (distance) P-C4' energy: -151.377 flat angles C4'-P-C4' energy: -170.430 flat angles P-C4'-P energy: -110.697 tors. eta vs tors. theta energy: -200.591 Dist. restrs. and SS energy: 55.653 (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: 2 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -2220.368459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.368459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.266094 (E_RNA) where: Base-Base interactions energy: -1579.377 where: short stacking energy: -702.254 Base-Backbone interact. energy: -4.368 local terms energy: -717.520984 where: bonds (distance) C4'-P energy: -142.648 bonds (distance) P-C4' energy: -129.826 flat angles C4'-P-C4' energy: -152.421 flat angles P-C4'-P energy: -93.187 tors. eta vs tors. theta energy: -199.439 Dist. restrs. and SS energy: 80.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -2176.836343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.836343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.462045 (E_RNA) where: Base-Base interactions energy: -1472.416 where: short stacking energy: -622.569 Base-Backbone interact. energy: -0.294 local terms energy: -757.751845 where: bonds (distance) C4'-P energy: -147.449 bonds (distance) P-C4' energy: -156.557 flat angles C4'-P-C4' energy: -170.401 flat angles P-C4'-P energy: -109.203 tors. eta vs tors. theta energy: -174.141 Dist. restrs. and SS energy: 53.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -2096.614284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.614284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.852731 (E_RNA) where: Base-Base interactions energy: -1469.744 where: short stacking energy: -613.403 Base-Backbone interact. energy: 1.658 local terms energy: -677.766795 where: bonds (distance) C4'-P energy: -109.103 bonds (distance) P-C4' energy: -142.879 flat angles C4'-P-C4' energy: -149.395 flat angles P-C4'-P energy: -93.601 tors. eta vs tors. theta energy: -182.789 Dist. restrs. and SS energy: 49.238 (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: 8 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -1946.167156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.167156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.437385 (E_RNA) where: Base-Base interactions energy: -1365.781 where: short stacking energy: -575.185 Base-Backbone interact. energy: 2.313 local terms energy: -647.969461 where: bonds (distance) C4'-P energy: -125.960 bonds (distance) P-C4' energy: -128.287 flat angles C4'-P-C4' energy: -152.838 flat angles P-C4'-P energy: -89.864 tors. eta vs tors. theta energy: -151.020 Dist. restrs. and SS energy: 65.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -1886.078411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.078411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.350763 (E_RNA) where: Base-Base interactions energy: -1269.625 where: short stacking energy: -522.197 Base-Backbone interact. energy: 1.658 local terms energy: -680.383825 where: bonds (distance) C4'-P energy: -140.355 bonds (distance) P-C4' energy: -149.198 flat angles C4'-P-C4' energy: -133.291 flat angles P-C4'-P energy: -104.142 tors. eta vs tors. theta energy: -153.398 Dist. restrs. and SS energy: 62.272 (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: 7 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -1630.096267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.096267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.971693 (E_RNA) where: Base-Base interactions energy: -1115.075 where: short stacking energy: -476.957 Base-Backbone interact. energy: 0.144 local terms energy: -584.040733 where: bonds (distance) C4'-P energy: -128.227 bonds (distance) P-C4' energy: -115.615 flat angles C4'-P-C4' energy: -124.756 flat angles P-C4'-P energy: -78.650 tors. eta vs tors. theta energy: -136.793 Dist. restrs. and SS energy: 68.875 (S_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: 13 Temperature: 1.350000 Total energy: -1371.546691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.546691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.243635 (E_RNA) where: Base-Base interactions energy: -939.776 where: short stacking energy: -360.028 Base-Backbone interact. energy: 10.057 local terms energy: -527.525069 where: bonds (distance) C4'-P energy: -99.516 bonds (distance) P-C4' energy: -139.300 flat angles C4'-P-C4' energy: -135.853 flat angles P-C4'-P energy: -77.203 tors. eta vs tors. theta energy: -75.653 Dist. restrs. and SS energy: 85.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -2513.722720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2513.722720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2573.491313 (E_RNA) where: Base-Base interactions energy: -1747.217 where: short stacking energy: -737.807 Base-Backbone interact. energy: -6.137 local terms energy: -820.136994 where: bonds (distance) C4'-P energy: -158.666 bonds (distance) P-C4' energy: -166.115 flat angles C4'-P-C4' energy: -177.093 flat angles P-C4'-P energy: -120.085 tors. eta vs tors. theta energy: -198.178 Dist. restrs. and SS energy: 59.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -2483.509736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2483.509736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2536.726711 (E_RNA) where: Base-Base interactions energy: -1739.515 where: short stacking energy: -749.189 Base-Backbone interact. energy: -4.123 local terms energy: -793.088400 where: bonds (distance) C4'-P energy: -149.445 bonds (distance) P-C4' energy: -149.118 flat angles C4'-P-C4' energy: -171.994 flat angles P-C4'-P energy: -116.124 tors. eta vs tors. theta energy: -206.407 Dist. restrs. and SS energy: 53.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -2360.166143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2360.166143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2409.993217 (E_RNA) where: Base-Base interactions energy: -1627.058 where: short stacking energy: -688.022 Base-Backbone interact. energy: -4.198 local terms energy: -778.737229 where: bonds (distance) C4'-P energy: -141.731 bonds (distance) P-C4' energy: -154.259 flat angles C4'-P-C4' energy: -178.797 flat angles P-C4'-P energy: -100.668 tors. eta vs tors. theta energy: -203.282 Dist. restrs. and SS energy: 49.827 (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: 2 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -2197.856978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.856978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.873509 (E_RNA) where: Base-Base interactions energy: -1536.130 where: short stacking energy: -631.481 Base-Backbone interact. energy: 1.600 local terms energy: -741.342678 where: bonds (distance) C4'-P energy: -154.703 bonds (distance) P-C4' energy: -155.765 flat angles C4'-P-C4' energy: -148.670 flat angles P-C4'-P energy: -105.698 tors. eta vs tors. theta energy: -176.506 Dist. restrs. and SS energy: 78.017 (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: 14 Temperature: 1.100000 Total energy: -2192.520133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.520133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.105920 (E_RNA) where: Base-Base interactions energy: -1508.127 where: short stacking energy: -635.474 Base-Backbone interact. energy: 0.023 local terms energy: -739.002893 where: bonds (distance) C4'-P energy: -139.032 bonds (distance) P-C4' energy: -149.629 flat angles C4'-P-C4' energy: -154.686 flat angles P-C4'-P energy: -105.521 tors. eta vs tors. theta energy: -190.135 Dist. restrs. and SS energy: 54.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -2110.463115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.463115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.108845 (E_RNA) where: Base-Base interactions energy: -1477.726 where: short stacking energy: -597.740 Base-Backbone interact. energy: 5.133 local terms energy: -688.515536 where: bonds (distance) C4'-P energy: -133.880 bonds (distance) P-C4' energy: -144.934 flat angles C4'-P-C4' energy: -154.029 flat angles P-C4'-P energy: -78.487 tors. eta vs tors. theta energy: -177.186 Dist. restrs. and SS energy: 50.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -1969.780312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.780312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.178887 (E_RNA) where: Base-Base interactions energy: -1392.535 where: short stacking energy: -578.630 Base-Backbone interact. energy: 1.184 local terms energy: -643.827397 where: bonds (distance) C4'-P energy: -131.130 bonds (distance) P-C4' energy: -113.499 flat angles C4'-P-C4' energy: -150.797 flat angles P-C4'-P energy: -87.257 tors. eta vs tors. theta energy: -161.145 Dist. restrs. and SS energy: 65.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -1887.168555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.168555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.368362 (E_RNA) where: Base-Base interactions energy: -1313.880 where: short stacking energy: -558.977 Base-Backbone interact. energy: 3.261 local terms energy: -639.749574 where: bonds (distance) C4'-P energy: -126.691 bonds (distance) P-C4' energy: -139.611 flat angles C4'-P-C4' energy: -136.413 flat angles P-C4'-P energy: -85.465 tors. eta vs tors. theta energy: -151.570 Dist. restrs. and SS energy: 63.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -1616.263271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.263271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.624417 (E_RNA) where: Base-Base interactions energy: -1135.123 where: short stacking energy: -482.323 Base-Backbone interact. energy: -1.725 local terms energy: -556.775890 where: bonds (distance) C4'-P energy: -94.516 bonds (distance) P-C4' energy: -116.382 flat angles C4'-P-C4' energy: -142.906 flat angles P-C4'-P energy: -80.172 tors. eta vs tors. theta energy: -122.800 Dist. restrs. and SS energy: 77.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -1430.725489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.725489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.683590 (E_RNA) where: Base-Base interactions energy: -971.104 where: short stacking energy: -401.845 Base-Backbone interact. energy: -0.288 local terms energy: -528.292291 where: bonds (distance) C4'-P energy: -125.451 bonds (distance) P-C4' energy: -127.535 flat angles C4'-P-C4' energy: -107.138 flat angles P-C4'-P energy: -74.857 tors. eta vs tors. theta energy: -93.310 Dist. restrs. and SS energy: 68.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -2512.778248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2512.778248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2578.260700 (E_RNA) where: Base-Base interactions energy: -1782.032 where: short stacking energy: -742.453 Base-Backbone interact. energy: -2.096 local terms energy: -794.132521 where: bonds (distance) C4'-P energy: -154.059 bonds (distance) P-C4' energy: -146.788 flat angles C4'-P-C4' energy: -183.174 flat angles P-C4'-P energy: -107.923 tors. eta vs tors. theta energy: -202.187 Dist. restrs. and SS energy: 65.482 (S_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: 15 Temperature: 0.950000 Total energy: -2484.394280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2484.394280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2540.372015 (E_RNA) where: Base-Base interactions energy: -1723.773 where: short stacking energy: -732.522 Base-Backbone interact. energy: -2.984 local terms energy: -813.614550 where: bonds (distance) C4'-P energy: -150.911 bonds (distance) P-C4' energy: -153.455 flat angles C4'-P-C4' energy: -177.813 flat angles P-C4'-P energy: -116.131 tors. eta vs tors. theta energy: -215.304 Dist. restrs. and SS energy: 55.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -2382.372469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2382.372469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2439.294216 (E_RNA) where: Base-Base interactions energy: -1626.887 where: short stacking energy: -697.372 Base-Backbone interact. energy: -2.497 local terms energy: -809.909729 where: bonds (distance) C4'-P energy: -153.151 bonds (distance) P-C4' energy: -169.854 flat angles C4'-P-C4' energy: -169.373 flat angles P-C4'-P energy: -113.633 tors. eta vs tors. theta energy: -203.898 Dist. restrs. and SS energy: 56.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -2257.866950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.866950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.991749 (E_RNA) where: Base-Base interactions energy: -1566.193 where: short stacking energy: -681.007 Base-Backbone interact. energy: -3.483 local terms energy: -761.316270 where: bonds (distance) C4'-P energy: -154.656 bonds (distance) P-C4' energy: -123.908 flat angles C4'-P-C4' energy: -166.688 flat angles P-C4'-P energy: -118.106 tors. eta vs tors. theta energy: -197.958 Dist. restrs. and SS energy: 73.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -2190.825796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.825796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.651450 (E_RNA) where: Base-Base interactions energy: -1519.748 where: short stacking energy: -639.916 Base-Backbone interact. energy: 0.592 local terms energy: -723.494834 where: bonds (distance) C4'-P energy: -137.087 bonds (distance) P-C4' energy: -146.727 flat angles C4'-P-C4' energy: -162.707 flat angles P-C4'-P energy: -105.542 tors. eta vs tors. theta energy: -171.431 Dist. restrs. and SS energy: 51.826 (S_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: 15 Temperature: 1.150000 Total energy: -2123.785348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.785348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.613454 (E_RNA) where: Base-Base interactions energy: -1484.147 where: short stacking energy: -619.467 Base-Backbone interact. energy: 1.616 local terms energy: -699.082548 where: bonds (distance) C4'-P energy: -137.066 bonds (distance) P-C4' energy: -143.388 flat angles C4'-P-C4' energy: -160.021 flat angles P-C4'-P energy: -84.469 tors. eta vs tors. theta energy: -174.139 Dist. restrs. and SS energy: 57.828 (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: 15 Temperature: 1.200000 Total energy: -2028.442269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.442269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.387747 (E_RNA) where: Base-Base interactions energy: -1429.475 where: short stacking energy: -585.641 Base-Backbone interact. energy: 1.448 local terms energy: -664.361031 where: bonds (distance) C4'-P energy: -129.022 bonds (distance) P-C4' energy: -140.003 flat angles C4'-P-C4' energy: -153.274 flat angles P-C4'-P energy: -84.059 tors. eta vs tors. theta energy: -158.003 Dist. restrs. and SS energy: 63.945 (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: 5 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -1839.103553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.103553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.458379 (E_RNA) where: Base-Base interactions energy: -1291.011 where: short stacking energy: -527.376 Base-Backbone interact. energy: -2.499 local terms energy: -608.949031 where: bonds (distance) C4'-P energy: -137.568 bonds (distance) P-C4' energy: -115.036 flat angles C4'-P-C4' energy: -129.167 flat angles P-C4'-P energy: -75.696 tors. eta vs tors. theta energy: -151.482 Dist. restrs. and SS energy: 63.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -1763.471566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.471566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1816.237456 (E_RNA) where: Base-Base interactions energy: -1229.439 where: short stacking energy: -536.998 Base-Backbone interact. energy: 0.152 local terms energy: -586.949861 where: bonds (distance) C4'-P energy: -126.382 bonds (distance) P-C4' energy: -107.245 flat angles C4'-P-C4' energy: -129.085 flat angles P-C4'-P energy: -93.888 tors. eta vs tors. theta energy: -130.349 Dist. restrs. and SS energy: 52.766 (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: 3 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -1537.572070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.572070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.369935 (E_RNA) where: Base-Base interactions energy: -1080.549 where: short stacking energy: -449.205 Base-Backbone interact. energy: -0.045 local terms energy: -519.775889 where: bonds (distance) C4'-P energy: -112.268 bonds (distance) P-C4' energy: -128.056 flat angles C4'-P-C4' energy: -119.913 flat angles P-C4'-P energy: -58.642 tors. eta vs tors. theta energy: -100.896 Dist. restrs. and SS energy: 62.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -2553.076868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2553.076868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2607.419676 (E_RNA) where: Base-Base interactions energy: -1759.038 where: short stacking energy: -757.644 Base-Backbone interact. energy: -3.910 local terms energy: -844.471895 where: bonds (distance) C4'-P energy: -157.113 bonds (distance) P-C4' energy: -158.715 flat angles C4'-P-C4' energy: -182.345 flat angles P-C4'-P energy: -124.893 tors. eta vs tors. theta energy: -221.405 Dist. restrs. and SS energy: 54.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -2471.251233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2471.251233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2537.121515 (E_RNA) where: Base-Base interactions energy: -1746.330 where: short stacking energy: -709.050 Base-Backbone interact. energy: 3.244 local terms energy: -794.035478 where: bonds (distance) C4'-P energy: -148.660 bonds (distance) P-C4' energy: -160.992 flat angles C4'-P-C4' energy: -191.655 flat angles P-C4'-P energy: -101.295 tors. eta vs tors. theta energy: -191.433 Dist. restrs. and SS energy: 65.870 (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: 1 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -2350.710456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2350.710456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2414.754510 (E_RNA) where: Base-Base interactions energy: -1634.161 where: short stacking energy: -716.784 Base-Backbone interact. energy: -2.731 local terms energy: -777.863159 where: bonds (distance) C4'-P energy: -153.540 bonds (distance) P-C4' energy: -147.872 flat angles C4'-P-C4' energy: -171.557 flat angles P-C4'-P energy: -104.091 tors. eta vs tors. theta energy: -200.803 Dist. restrs. and SS energy: 64.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -2177.269676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.269676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.002118 (E_RNA) where: Base-Base interactions energy: -1552.757 where: short stacking energy: -644.058 Base-Backbone interact. energy: 3.118 local terms energy: -699.362976 where: bonds (distance) C4'-P energy: -139.827 bonds (distance) P-C4' energy: -134.410 flat angles C4'-P-C4' energy: -142.877 flat angles P-C4'-P energy: -94.558 tors. eta vs tors. theta energy: -187.690 Dist. restrs. and SS energy: 71.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -2198.700500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.700500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.985204 (E_RNA) where: Base-Base interactions energy: -1513.363 where: short stacking energy: -644.345 Base-Backbone interact. energy: -3.078 local terms energy: -731.544365 where: bonds (distance) C4'-P energy: -157.647 bonds (distance) P-C4' energy: -145.557 flat angles C4'-P-C4' energy: -156.010 flat angles P-C4'-P energy: -72.384 tors. eta vs tors. theta energy: -199.946 Dist. restrs. and SS energy: 49.285 (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: 10 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -2118.922109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.922109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.539126 (E_RNA) where: Base-Base interactions energy: -1475.987 where: short stacking energy: -615.277 Base-Backbone interact. energy: -0.804 local terms energy: -699.747660 where: bonds (distance) C4'-P energy: -141.974 bonds (distance) P-C4' energy: -127.943 flat angles C4'-P-C4' energy: -161.814 flat angles P-C4'-P energy: -94.723 tors. eta vs tors. theta energy: -173.294 Dist. restrs. and SS energy: 57.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -2030.379851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.379851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.733942 (E_RNA) where: Base-Base interactions energy: -1449.624 where: short stacking energy: -579.061 Base-Backbone interact. energy: -0.446 local terms energy: -642.663229 where: bonds (distance) C4'-P energy: -106.551 bonds (distance) P-C4' energy: -152.311 flat angles C4'-P-C4' energy: -153.858 flat angles P-C4'-P energy: -69.909 tors. eta vs tors. theta energy: -160.033 Dist. restrs. and SS energy: 62.354 (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: 16 Temperature: 1.250000 Total energy: -1826.116749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.116749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.125409 (E_RNA) where: Base-Base interactions energy: -1281.648 where: short stacking energy: -537.257 Base-Backbone interact. energy: -0.208 local terms energy: -606.269592 where: bonds (distance) C4'-P energy: -100.655 bonds (distance) P-C4' energy: -142.109 flat angles C4'-P-C4' energy: -114.738 flat angles P-C4'-P energy: -81.866 tors. eta vs tors. theta energy: -166.901 Dist. restrs. and SS energy: 62.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -1842.159461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.159461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.185888 (E_RNA) where: Base-Base interactions energy: -1327.661 where: short stacking energy: -537.835 Base-Backbone interact. energy: -1.213 local terms energy: -580.310981 where: bonds (distance) C4'-P energy: -102.609 bonds (distance) P-C4' energy: -135.894 flat angles C4'-P-C4' energy: -123.526 flat angles P-C4'-P energy: -76.757 tors. eta vs tors. theta energy: -141.525 Dist. restrs. and SS energy: 67.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -1532.608919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.608919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.177270 (E_RNA) where: Base-Base interactions energy: -1085.908 where: short stacking energy: -441.133 Base-Backbone interact. energy: 1.036 local terms energy: -526.305712 where: bonds (distance) C4'-P energy: -125.005 bonds (distance) P-C4' energy: -109.491 flat angles C4'-P-C4' energy: -118.781 flat angles P-C4'-P energy: -67.856 tors. eta vs tors. theta energy: -105.172 Dist. restrs. and SS energy: 78.568 (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: 9 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -2610.098758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2610.098758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2665.184636 (E_RNA) where: Base-Base interactions energy: -1820.546 where: short stacking energy: -786.242 Base-Backbone interact. energy: -2.329 local terms energy: -842.309429 where: bonds (distance) C4'-P energy: -147.913 bonds (distance) P-C4' energy: -147.752 flat angles C4'-P-C4' energy: -187.254 flat angles P-C4'-P energy: -131.748 tors. eta vs tors. theta energy: -227.643 Dist. restrs. and SS energy: 55.086 (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: 4 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -2450.614888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2450.614888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2521.635787 (E_RNA) where: Base-Base interactions energy: -1721.637 where: short stacking energy: -690.922 Base-Backbone interact. energy: -1.515 local terms energy: -798.483882 where: bonds (distance) C4'-P energy: -154.122 bonds (distance) P-C4' energy: -163.422 flat angles C4'-P-C4' energy: -171.982 flat angles P-C4'-P energy: -112.629 tors. eta vs tors. theta energy: -196.330 Dist. restrs. and SS energy: 71.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -2422.512289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2422.512289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2491.779646 (E_RNA) where: Base-Base interactions energy: -1698.638 where: short stacking energy: -725.510 Base-Backbone interact. energy: -6.921 local terms energy: -786.220962 where: bonds (distance) C4'-P energy: -134.441 bonds (distance) P-C4' energy: -146.493 flat angles C4'-P-C4' energy: -189.127 flat angles P-C4'-P energy: -117.045 tors. eta vs tors. theta energy: -199.115 Dist. restrs. and SS energy: 69.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -2304.909726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.909726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2357.631983 (E_RNA) where: Base-Base interactions energy: -1601.730 where: short stacking energy: -705.284 Base-Backbone interact. energy: 3.526 local terms energy: -759.428735 where: bonds (distance) C4'-P energy: -135.234 bonds (distance) P-C4' energy: -151.966 flat angles C4'-P-C4' energy: -165.270 flat angles P-C4'-P energy: -104.443 tors. eta vs tors. theta energy: -202.517 Dist. restrs. and SS energy: 52.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -2138.317634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.317634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.660826 (E_RNA) where: Base-Base interactions energy: -1458.859 where: short stacking energy: -595.888 Base-Backbone interact. energy: -1.525 local terms energy: -746.276842 where: bonds (distance) C4'-P energy: -141.757 bonds (distance) P-C4' energy: -151.940 flat angles C4'-P-C4' energy: -171.178 flat angles P-C4'-P energy: -114.217 tors. eta vs tors. theta energy: -167.184 Dist. restrs. and SS energy: 68.343 (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: 10 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -2152.204882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.204882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.384654 (E_RNA) where: Base-Base interactions energy: -1509.512 where: short stacking energy: -616.189 Base-Backbone interact. energy: -4.534 local terms energy: -700.338744 where: bonds (distance) C4'-P energy: -132.917 bonds (distance) P-C4' energy: -139.936 flat angles C4'-P-C4' energy: -160.408 flat angles P-C4'-P energy: -94.008 tors. eta vs tors. theta energy: -173.070 Dist. restrs. and SS energy: 62.180 (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: 8 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -2069.159326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.159326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.282793 (E_RNA) where: Base-Base interactions energy: -1463.577 where: short stacking energy: -615.394 Base-Backbone interact. energy: -0.559 local terms energy: -671.147369 where: bonds (distance) C4'-P energy: -129.450 bonds (distance) P-C4' energy: -134.687 flat angles C4'-P-C4' energy: -133.106 flat angles P-C4'-P energy: -99.281 tors. eta vs tors. theta energy: -174.623 Dist. restrs. and SS energy: 66.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -2078.996131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.996131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.574494 (E_RNA) where: Base-Base interactions energy: -1474.425 where: short stacking energy: -635.437 Base-Backbone interact. energy: -1.164 local terms energy: -662.985682 where: bonds (distance) C4'-P energy: -125.658 bonds (distance) P-C4' energy: -117.503 flat angles C4'-P-C4' energy: -154.014 flat angles P-C4'-P energy: -84.390 tors. eta vs tors. theta energy: -181.420 Dist. restrs. and SS energy: 59.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -1833.245709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.245709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.679070 (E_RNA) where: Base-Base interactions energy: -1263.324 where: short stacking energy: -533.337 Base-Backbone interact. energy: -2.658 local terms energy: -618.697130 where: bonds (distance) C4'-P energy: -114.592 bonds (distance) P-C4' energy: -125.432 flat angles C4'-P-C4' energy: -141.646 flat angles P-C4'-P energy: -91.478 tors. eta vs tors. theta energy: -145.549 Dist. restrs. and SS energy: 51.433 (S_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: 17 Temperature: 1.350000 Total energy: -1567.905182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.905182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.205132 (E_RNA) where: Base-Base interactions energy: -1059.787 where: short stacking energy: -440.814 Base-Backbone interact. energy: -3.463 local terms energy: -579.954905 where: bonds (distance) C4'-P energy: -126.586 bonds (distance) P-C4' energy: -124.708 flat angles C4'-P-C4' energy: -133.103 flat angles P-C4'-P energy: -75.677 tors. eta vs tors. theta energy: -119.881 Dist. restrs. and SS energy: 75.300 (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: 9 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -2599.259036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2599.259036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2658.649810 (E_RNA) where: Base-Base interactions energy: -1799.592 where: short stacking energy: -775.549 Base-Backbone interact. energy: -3.025 local terms energy: -856.032465 where: bonds (distance) C4'-P energy: -166.255 bonds (distance) P-C4' energy: -160.823 flat angles C4'-P-C4' energy: -176.040 flat angles P-C4'-P energy: -131.448 tors. eta vs tors. theta energy: -221.466 Dist. restrs. and SS energy: 59.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -2472.235100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2472.235100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2540.269814 (E_RNA) where: Base-Base interactions energy: -1739.841 where: short stacking energy: -744.244 Base-Backbone interact. energy: -2.257 local terms energy: -798.172220 where: bonds (distance) C4'-P energy: -152.888 bonds (distance) P-C4' energy: -154.217 flat angles C4'-P-C4' energy: -179.190 flat angles P-C4'-P energy: -108.414 tors. eta vs tors. theta energy: -203.463 Dist. restrs. and SS energy: 68.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -2420.116730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.116730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2478.876778 (E_RNA) where: Base-Base interactions energy: -1675.031 where: short stacking energy: -723.768 Base-Backbone interact. energy: -1.839 local terms energy: -802.007622 where: bonds (distance) C4'-P energy: -159.704 bonds (distance) P-C4' energy: -150.719 flat angles C4'-P-C4' energy: -169.834 flat angles P-C4'-P energy: -106.847 tors. eta vs tors. theta energy: -214.903 Dist. restrs. and SS energy: 58.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -2342.311877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2342.311877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2388.988008 (E_RNA) where: Base-Base interactions energy: -1609.686 where: short stacking energy: -652.407 Base-Backbone interact. energy: 4.735 local terms energy: -784.036326 where: bonds (distance) C4'-P energy: -151.573 bonds (distance) P-C4' energy: -151.846 flat angles C4'-P-C4' energy: -176.732 flat angles P-C4'-P energy: -112.896 tors. eta vs tors. theta energy: -190.989 Dist. restrs. and SS energy: 46.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -2299.821178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.821178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2355.696809 (E_RNA) where: Base-Base interactions energy: -1595.484 where: short stacking energy: -669.742 Base-Backbone interact. energy: -3.571 local terms energy: -756.641607 where: bonds (distance) C4'-P energy: -142.283 bonds (distance) P-C4' energy: -155.228 flat angles C4'-P-C4' energy: -161.792 flat angles P-C4'-P energy: -96.869 tors. eta vs tors. theta energy: -200.470 Dist. restrs. and SS energy: 55.876 (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: 2 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -2084.254379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.254379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.052593 (E_RNA) where: Base-Base interactions energy: -1450.642 where: short stacking energy: -616.321 Base-Backbone interact. energy: -0.247 local terms energy: -702.163627 where: bonds (distance) C4'-P energy: -138.513 bonds (distance) P-C4' energy: -133.917 flat angles C4'-P-C4' energy: -163.637 flat angles P-C4'-P energy: -92.415 tors. eta vs tors. theta energy: -173.681 Dist. restrs. and SS energy: 68.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -2093.149902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.149902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.647035 (E_RNA) where: Base-Base interactions energy: -1494.531 where: short stacking energy: -610.141 Base-Backbone interact. energy: -0.948 local terms energy: -649.167542 where: bonds (distance) C4'-P energy: -123.670 bonds (distance) P-C4' energy: -116.175 flat angles C4'-P-C4' energy: -156.840 flat angles P-C4'-P energy: -88.830 tors. eta vs tors. theta energy: -163.652 Dist. restrs. and SS energy: 51.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -2010.603233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.603233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.839250 (E_RNA) where: Base-Base interactions energy: -1399.764 where: short stacking energy: -585.960 Base-Backbone interact. energy: -0.659 local terms energy: -659.415828 where: bonds (distance) C4'-P energy: -107.493 bonds (distance) P-C4' energy: -128.748 flat angles C4'-P-C4' energy: -150.079 flat angles P-C4'-P energy: -97.464 tors. eta vs tors. theta energy: -175.632 Dist. restrs. and SS energy: 49.236 (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: 5 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -1772.865157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.865157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.648883 (E_RNA) where: Base-Base interactions energy: -1237.418 where: short stacking energy: -524.645 Base-Backbone interact. energy: -3.577 local terms energy: -602.653936 where: bonds (distance) C4'-P energy: -132.872 bonds (distance) P-C4' energy: -110.517 flat angles C4'-P-C4' energy: -132.195 flat angles P-C4'-P energy: -83.831 tors. eta vs tors. theta energy: -143.239 Dist. restrs. and SS energy: 70.784 (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: 3 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -1564.503204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.503204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.384617 (E_RNA) where: Base-Base interactions energy: -1087.916 where: short stacking energy: -460.289 Base-Backbone interact. energy: 1.093 local terms energy: -553.561365 where: bonds (distance) C4'-P energy: -129.430 bonds (distance) P-C4' energy: -138.704 flat angles C4'-P-C4' energy: -112.850 flat angles P-C4'-P energy: -69.705 tors. eta vs tors. theta energy: -102.872 Dist. restrs. and SS energy: 75.881 (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: 19 Temperature: 0.900000 Total energy: -2594.298602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2594.298602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2647.333318 (E_RNA) where: Base-Base interactions energy: -1776.751 where: short stacking energy: -774.909 Base-Backbone interact. energy: -4.382 local terms energy: -866.200743 where: bonds (distance) C4'-P energy: -168.296 bonds (distance) P-C4' energy: -145.445 flat angles C4'-P-C4' energy: -183.566 flat angles P-C4'-P energy: -132.582 tors. eta vs tors. theta energy: -236.311 Dist. restrs. and SS energy: 53.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -2494.459138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2494.459138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2556.863179 (E_RNA) where: Base-Base interactions energy: -1737.343 where: short stacking energy: -743.597 Base-Backbone interact. energy: -2.781 local terms energy: -816.738754 where: bonds (distance) C4'-P energy: -161.261 bonds (distance) P-C4' energy: -170.662 flat angles C4'-P-C4' energy: -160.950 flat angles P-C4'-P energy: -109.601 tors. eta vs tors. theta energy: -214.265 Dist. restrs. and SS energy: 62.404 (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: 4 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -2401.915922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2401.915922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2460.805072 (E_RNA) where: Base-Base interactions energy: -1689.285 where: short stacking energy: -735.195 Base-Backbone interact. energy: -0.274 local terms energy: -771.245672 where: bonds (distance) C4'-P energy: -148.635 bonds (distance) P-C4' energy: -143.063 flat angles C4'-P-C4' energy: -166.865 flat angles P-C4'-P energy: -114.853 tors. eta vs tors. theta energy: -197.829 Dist. restrs. and SS energy: 58.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -2302.731433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.731433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2356.650038 (E_RNA) where: Base-Base interactions energy: -1591.612 where: short stacking energy: -670.608 Base-Backbone interact. energy: -0.899 local terms energy: -764.139629 where: bonds (distance) C4'-P energy: -152.414 bonds (distance) P-C4' energy: -143.000 flat angles C4'-P-C4' energy: -166.993 flat angles P-C4'-P energy: -109.800 tors. eta vs tors. theta energy: -191.932 Dist. restrs. and SS energy: 53.919 (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: 10 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -2247.355168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.355168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.748923 (E_RNA) where: Base-Base interactions energy: -1529.673 where: short stacking energy: -650.303 Base-Backbone interact. energy: -2.960 local terms energy: -773.116057 where: bonds (distance) C4'-P energy: -147.212 bonds (distance) P-C4' energy: -144.648 flat angles C4'-P-C4' energy: -176.124 flat angles P-C4'-P energy: -119.599 tors. eta vs tors. theta energy: -185.533 Dist. restrs. and SS energy: 58.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -2181.909916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.909916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.304825 (E_RNA) where: Base-Base interactions energy: -1487.231 where: short stacking energy: -628.446 Base-Backbone interact. energy: -3.014 local terms energy: -742.060363 where: bonds (distance) C4'-P energy: -130.635 bonds (distance) P-C4' energy: -147.398 flat angles C4'-P-C4' energy: -177.767 flat angles P-C4'-P energy: -104.977 tors. eta vs tors. theta energy: -181.284 Dist. restrs. and SS energy: 50.395 (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: 2 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -2041.199059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.199059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.011286 (E_RNA) where: Base-Base interactions energy: -1412.833 where: short stacking energy: -614.870 Base-Backbone interact. energy: 1.363 local terms energy: -697.541416 where: bonds (distance) C4'-P energy: -151.306 bonds (distance) P-C4' energy: -132.516 flat angles C4'-P-C4' energy: -141.916 flat angles P-C4'-P energy: -92.092 tors. eta vs tors. theta energy: -179.712 Dist. restrs. and SS energy: 67.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -2020.539806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.539806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.984782 (E_RNA) where: Base-Base interactions energy: -1410.059 where: short stacking energy: -595.629 Base-Backbone interact. energy: -1.930 local terms energy: -663.996002 where: bonds (distance) C4'-P energy: -124.607 bonds (distance) P-C4' energy: -116.920 flat angles C4'-P-C4' energy: -167.207 flat angles P-C4'-P energy: -97.297 tors. eta vs tors. theta energy: -157.965 Dist. restrs. and SS energy: 55.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -1820.450664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.450664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.566816 (E_RNA) where: Base-Base interactions energy: -1291.504 where: short stacking energy: -540.415 Base-Backbone interact. energy: -1.291 local terms energy: -588.771758 where: bonds (distance) C4'-P energy: -111.972 bonds (distance) P-C4' energy: -110.727 flat angles C4'-P-C4' energy: -136.385 flat angles P-C4'-P energy: -77.472 tors. eta vs tors. theta energy: -152.215 Dist. restrs. and SS energy: 61.116 (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: 3 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -1555.888201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.888201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.109442 (E_RNA) where: Base-Base interactions energy: -1075.024 where: short stacking energy: -452.203 Base-Backbone interact. energy: -2.143 local terms energy: -544.942559 where: bonds (distance) C4'-P energy: -133.480 bonds (distance) P-C4' energy: -99.239 flat angles C4'-P-C4' energy: -123.586 flat angles P-C4'-P energy: -73.934 tors. eta vs tors. theta energy: -114.702 Dist. restrs. and SS energy: 66.221 (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: 9 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -2599.076220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2599.076220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2648.502541 (E_RNA) where: Base-Base interactions energy: -1821.426 where: short stacking energy: -770.535 Base-Backbone interact. energy: -3.059 local terms energy: -824.016771 where: bonds (distance) C4'-P energy: -154.635 bonds (distance) P-C4' energy: -176.510 flat angles C4'-P-C4' energy: -179.174 flat angles P-C4'-P energy: -106.107 tors. eta vs tors. theta energy: -207.591 Dist. restrs. and SS energy: 49.426 (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: 1 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -2551.940844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2551.940844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2609.538834 (E_RNA) where: Base-Base interactions energy: -1781.282 where: short stacking energy: -779.578 Base-Backbone interact. energy: -4.367 local terms energy: -823.889673 where: bonds (distance) C4'-P energy: -161.058 bonds (distance) P-C4' energy: -148.819 flat angles C4'-P-C4' energy: -176.895 flat angles P-C4'-P energy: -113.633 tors. eta vs tors. theta energy: -223.485 Dist. restrs. and SS energy: 57.598 (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: 4 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -2383.320980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.320980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2451.474589 (E_RNA) where: Base-Base interactions energy: -1652.904 where: short stacking energy: -694.223 Base-Backbone interact. energy: -4.835 local terms energy: -793.735644 where: bonds (distance) C4'-P energy: -148.709 bonds (distance) P-C4' energy: -160.881 flat angles C4'-P-C4' energy: -167.648 flat angles P-C4'-P energy: -119.155 tors. eta vs tors. theta energy: -197.343 Dist. restrs. and SS energy: 68.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -2303.235949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.235949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2366.885100 (E_RNA) where: Base-Base interactions energy: -1596.498 where: short stacking energy: -674.274 Base-Backbone interact. energy: -2.601 local terms energy: -767.786066 where: bonds (distance) C4'-P energy: -156.542 bonds (distance) P-C4' energy: -148.615 flat angles C4'-P-C4' energy: -164.443 flat angles P-C4'-P energy: -111.869 tors. eta vs tors. theta energy: -186.318 Dist. restrs. and SS energy: 63.649 (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: 10 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -2237.064596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.064596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.836355 (E_RNA) where: Base-Base interactions energy: -1543.302 where: short stacking energy: -660.490 Base-Backbone interact. energy: -0.597 local terms energy: -747.937380 where: bonds (distance) C4'-P energy: -136.973 bonds (distance) P-C4' energy: -150.307 flat angles C4'-P-C4' energy: -170.694 flat angles P-C4'-P energy: -103.685 tors. eta vs tors. theta energy: -186.279 Dist. restrs. and SS energy: 54.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -2156.074970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.074970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.703235 (E_RNA) where: Base-Base interactions energy: -1507.335 where: short stacking energy: -618.227 Base-Backbone interact. energy: -2.223 local terms energy: -701.145177 where: bonds (distance) C4'-P energy: -142.438 bonds (distance) P-C4' energy: -143.792 flat angles C4'-P-C4' energy: -143.353 flat angles P-C4'-P energy: -93.895 tors. eta vs tors. theta energy: -177.668 Dist. restrs. and SS energy: 54.628 (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: 20 Temperature: 1.200000 Total energy: -2108.578740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.578740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.375256 (E_RNA) where: Base-Base interactions energy: -1504.451 where: short stacking energy: -626.884 Base-Backbone interact. energy: 0.126 local terms energy: -673.050705 where: bonds (distance) C4'-P energy: -121.554 bonds (distance) P-C4' energy: -149.311 flat angles C4'-P-C4' energy: -141.541 flat angles P-C4'-P energy: -84.244 tors. eta vs tors. theta energy: -176.401 Dist. restrs. and SS energy: 68.797 (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: 20 Temperature: 1.250000 Total energy: -1952.702535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.702535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.018894 (E_RNA) where: Base-Base interactions energy: -1353.610 where: short stacking energy: -572.784 Base-Backbone interact. energy: 3.830 local terms energy: -670.239608 where: bonds (distance) C4'-P energy: -128.354 bonds (distance) P-C4' energy: -147.235 flat angles C4'-P-C4' energy: -149.092 flat angles P-C4'-P energy: -84.663 tors. eta vs tors. theta energy: -160.897 Dist. restrs. and SS energy: 67.316 (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: 20 Temperature: 1.300000 Total energy: -1860.442865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.442865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.647857 (E_RNA) where: Base-Base interactions energy: -1319.926 where: short stacking energy: -567.317 Base-Backbone interact. energy: -2.659 local terms energy: -611.062551 where: bonds (distance) C4'-P energy: -101.065 bonds (distance) P-C4' energy: -116.197 flat angles C4'-P-C4' energy: -139.572 flat angles P-C4'-P energy: -78.234 tors. eta vs tors. theta energy: -175.994 Dist. restrs. and SS energy: 73.205 (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: 3 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -1577.547079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.547079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.035636 (E_RNA) where: Base-Base interactions energy: -1089.664 where: short stacking energy: -446.594 Base-Backbone interact. energy: -2.637 local terms energy: -544.734619 where: bonds (distance) C4'-P energy: -113.831 bonds (distance) P-C4' energy: -149.060 flat angles C4'-P-C4' energy: -118.958 flat angles P-C4'-P energy: -58.766 tors. eta vs tors. theta energy: -104.120 Dist. restrs. and SS energy: 59.489 (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: 9 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -2617.959408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2617.959408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2670.835763 (E_RNA) where: Base-Base interactions energy: -1831.777 where: short stacking energy: -772.180 Base-Backbone interact. energy: -1.125 local terms energy: -837.933295 where: bonds (distance) C4'-P energy: -163.129 bonds (distance) P-C4' energy: -154.266 flat angles C4'-P-C4' energy: -179.179 flat angles P-C4'-P energy: -116.899 tors. eta vs tors. theta energy: -224.462 Dist. restrs. and SS energy: 52.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -2528.082579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2528.082579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2584.008748 (E_RNA) where: Base-Base interactions energy: -1740.172 where: short stacking energy: -776.709 Base-Backbone interact. energy: -3.905 local terms energy: -839.931446 where: bonds (distance) C4'-P energy: -164.816 bonds (distance) P-C4' energy: -156.337 flat angles C4'-P-C4' energy: -181.226 flat angles P-C4'-P energy: -114.841 tors. eta vs tors. theta energy: -222.712 Dist. restrs. and SS energy: 55.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -2355.209034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2355.209034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2421.614907 (E_RNA) where: Base-Base interactions energy: -1663.557 where: short stacking energy: -691.156 Base-Backbone interact. energy: 0.465 local terms energy: -758.523404 where: bonds (distance) C4'-P energy: -144.992 bonds (distance) P-C4' energy: -140.050 flat angles C4'-P-C4' energy: -174.309 flat angles P-C4'-P energy: -102.768 tors. eta vs tors. theta energy: -196.403 Dist. restrs. and SS energy: 66.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -2312.196683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2312.196683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2363.824532 (E_RNA) where: Base-Base interactions energy: -1603.086 where: short stacking energy: -708.408 Base-Backbone interact. energy: -0.992 local terms energy: -759.746817 where: bonds (distance) C4'-P energy: -136.241 bonds (distance) P-C4' energy: -149.740 flat angles C4'-P-C4' energy: -162.443 flat angles P-C4'-P energy: -103.651 tors. eta vs tors. theta energy: -207.672 Dist. restrs. and SS energy: 51.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -2255.212328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.212328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2313.340636 (E_RNA) where: Base-Base interactions energy: -1583.053 where: short stacking energy: -674.189 Base-Backbone interact. energy: 0.030 local terms energy: -730.318128 where: bonds (distance) C4'-P energy: -123.957 bonds (distance) P-C4' energy: -143.735 flat angles C4'-P-C4' energy: -160.561 flat angles P-C4'-P energy: -104.936 tors. eta vs tors. theta energy: -197.129 Dist. restrs. and SS energy: 58.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -2201.280196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.280196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.952195 (E_RNA) where: Base-Base interactions energy: -1539.547 where: short stacking energy: -623.118 Base-Backbone interact. energy: -4.214 local terms energy: -719.191642 where: bonds (distance) C4'-P energy: -141.192 bonds (distance) P-C4' energy: -134.128 flat angles C4'-P-C4' energy: -157.794 flat angles P-C4'-P energy: -98.075 tors. eta vs tors. theta energy: -188.002 Dist. restrs. and SS energy: 61.672 (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: 7 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -2089.911665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.911665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.316302 (E_RNA) where: Base-Base interactions energy: -1482.824 where: short stacking energy: -622.176 Base-Backbone interact. energy: -0.009 local terms energy: -667.483221 where: bonds (distance) C4'-P energy: -113.627 bonds (distance) P-C4' energy: -135.384 flat angles C4'-P-C4' energy: -152.270 flat angles P-C4'-P energy: -90.362 tors. eta vs tors. theta energy: -175.840 Dist. restrs. and SS energy: 60.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -1965.133357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.133357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.844811 (E_RNA) where: Base-Base interactions energy: -1372.888 where: short stacking energy: -566.781 Base-Backbone interact. energy: -2.839 local terms energy: -655.117470 where: bonds (distance) C4'-P energy: -124.705 bonds (distance) P-C4' energy: -145.946 flat angles C4'-P-C4' energy: -137.354 flat angles P-C4'-P energy: -94.369 tors. eta vs tors. theta energy: -152.743 Dist. restrs. and SS energy: 65.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -1801.198061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.198061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1859.866642 (E_RNA) where: Base-Base interactions energy: -1248.927 where: short stacking energy: -523.853 Base-Backbone interact. energy: -3.355 local terms energy: -607.585007 where: bonds (distance) C4'-P energy: -117.563 bonds (distance) P-C4' energy: -123.069 flat angles C4'-P-C4' energy: -127.501 flat angles P-C4'-P energy: -87.945 tors. eta vs tors. theta energy: -151.507 Dist. restrs. and SS energy: 58.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -1681.466801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.466801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.006310 (E_RNA) where: Base-Base interactions energy: -1175.716 where: short stacking energy: -468.757 Base-Backbone interact. energy: -0.254 local terms energy: -573.036201 where: bonds (distance) C4'-P energy: -126.965 bonds (distance) P-C4' energy: -123.055 flat angles C4'-P-C4' energy: -139.485 flat angles P-C4'-P energy: -86.718 tors. eta vs tors. theta energy: -96.813 Dist. restrs. and SS energy: 67.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -2646.008421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2646.008421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2692.470318 (E_RNA) where: Base-Base interactions energy: -1848.249 where: short stacking energy: -797.029 Base-Backbone interact. energy: -1.609 local terms energy: -842.613156 where: bonds (distance) C4'-P energy: -161.466 bonds (distance) P-C4' energy: -156.970 flat angles C4'-P-C4' energy: -170.104 flat angles P-C4'-P energy: -122.994 tors. eta vs tors. theta energy: -231.079 Dist. restrs. and SS energy: 46.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -2548.093877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2548.093877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2608.130917 (E_RNA) where: Base-Base interactions energy: -1757.262 where: short stacking energy: -772.274 Base-Backbone interact. energy: -0.174 local terms energy: -850.695498 where: bonds (distance) C4'-P energy: -152.505 bonds (distance) P-C4' energy: -158.113 flat angles C4'-P-C4' energy: -188.923 flat angles P-C4'-P energy: -123.632 tors. eta vs tors. theta energy: -227.523 Dist. restrs. and SS energy: 60.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -2407.738069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2407.738069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2466.523535 (E_RNA) where: Base-Base interactions energy: -1704.685 where: short stacking energy: -743.557 Base-Backbone interact. energy: 0.058 local terms energy: -761.896340 where: bonds (distance) C4'-P energy: -148.941 bonds (distance) P-C4' energy: -147.003 flat angles C4'-P-C4' energy: -160.316 flat angles P-C4'-P energy: -100.756 tors. eta vs tors. theta energy: -204.880 Dist. restrs. and SS energy: 58.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -2299.962746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.962746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2353.635755 (E_RNA) where: Base-Base interactions energy: -1612.065 where: short stacking energy: -694.011 Base-Backbone interact. energy: -1.693 local terms energy: -739.877988 where: bonds (distance) C4'-P energy: -131.215 bonds (distance) P-C4' energy: -149.860 flat angles C4'-P-C4' energy: -162.747 flat angles P-C4'-P energy: -106.710 tors. eta vs tors. theta energy: -189.345 Dist. restrs. and SS energy: 53.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -2310.005192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2310.005192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2363.212865 (E_RNA) where: Base-Base interactions energy: -1630.779 where: short stacking energy: -677.084 Base-Backbone interact. energy: -1.790 local terms energy: -730.644614 where: bonds (distance) C4'-P energy: -141.976 bonds (distance) P-C4' energy: -131.273 flat angles C4'-P-C4' energy: -160.840 flat angles P-C4'-P energy: -95.954 tors. eta vs tors. theta energy: -200.601 Dist. restrs. and SS energy: 53.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -2158.021072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.021072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.453758 (E_RNA) where: Base-Base interactions energy: -1498.460 where: short stacking energy: -615.515 Base-Backbone interact. energy: -1.381 local terms energy: -711.612692 where: bonds (distance) C4'-P energy: -134.048 bonds (distance) P-C4' energy: -135.922 flat angles C4'-P-C4' energy: -148.066 flat angles P-C4'-P energy: -108.769 tors. eta vs tors. theta energy: -184.807 Dist. restrs. and SS energy: 53.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -2050.555042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.555042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.264683 (E_RNA) where: Base-Base interactions energy: -1445.604 where: short stacking energy: -622.186 Base-Backbone interact. energy: 4.777 local terms energy: -671.437548 where: bonds (distance) C4'-P energy: -123.095 bonds (distance) P-C4' energy: -138.874 flat angles C4'-P-C4' energy: -134.041 flat angles P-C4'-P energy: -103.122 tors. eta vs tors. theta energy: -172.306 Dist. restrs. and SS energy: 61.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -1968.232976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.232976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.329627 (E_RNA) where: Base-Base interactions energy: -1338.466 where: short stacking energy: -568.701 Base-Backbone interact. energy: -2.564 local terms energy: -683.299417 where: bonds (distance) C4'-P energy: -120.915 bonds (distance) P-C4' energy: -147.045 flat angles C4'-P-C4' energy: -152.096 flat angles P-C4'-P energy: -96.276 tors. eta vs tors. theta energy: -166.967 Dist. restrs. and SS energy: 56.097 (S_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: 22 Temperature: 1.300000 Total energy: -1888.825931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.825931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.772806 (E_RNA) where: Base-Base interactions energy: -1329.847 where: short stacking energy: -567.005 Base-Backbone interact. energy: 0.713 local terms energy: -631.639091 where: bonds (distance) C4'-P energy: -133.715 bonds (distance) P-C4' energy: -135.183 flat angles C4'-P-C4' energy: -139.115 flat angles P-C4'-P energy: -68.578 tors. eta vs tors. theta energy: -155.049 Dist. restrs. and SS energy: 71.947 (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: 3 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -1618.475936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.475936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1691.546692 (E_RNA) where: Base-Base interactions energy: -1117.505 where: short stacking energy: -465.766 Base-Backbone interact. energy: -2.104 local terms energy: -571.937793 where: bonds (distance) C4'-P energy: -116.330 bonds (distance) P-C4' energy: -126.357 flat angles C4'-P-C4' energy: -124.469 flat angles P-C4'-P energy: -88.106 tors. eta vs tors. theta energy: -116.675 Dist. restrs. and SS energy: 73.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -2668.491695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2668.491695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2724.851135 (E_RNA) where: Base-Base interactions energy: -1876.470 where: short stacking energy: -812.322 Base-Backbone interact. energy: -4.576 local terms energy: -843.805433 where: bonds (distance) C4'-P energy: -155.802 bonds (distance) P-C4' energy: -164.871 flat angles C4'-P-C4' energy: -162.353 flat angles P-C4'-P energy: -130.858 tors. eta vs tors. theta energy: -229.921 Dist. restrs. and SS energy: 56.359 (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: 1 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -2503.202272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2503.202272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2555.735682 (E_RNA) where: Base-Base interactions energy: -1726.694 where: short stacking energy: -737.231 Base-Backbone interact. energy: -0.251 local terms energy: -828.790903 where: bonds (distance) C4'-P energy: -155.762 bonds (distance) P-C4' energy: -167.541 flat angles C4'-P-C4' energy: -180.821 flat angles P-C4'-P energy: -105.557 tors. eta vs tors. theta energy: -219.109 Dist. restrs. and SS energy: 52.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -2399.270531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2399.270531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2455.924189 (E_RNA) where: Base-Base interactions energy: -1661.073 where: short stacking energy: -734.431 Base-Backbone interact. energy: -3.582 local terms energy: -791.268607 where: bonds (distance) C4'-P energy: -145.206 bonds (distance) P-C4' energy: -155.460 flat angles C4'-P-C4' energy: -168.858 flat angles P-C4'-P energy: -107.153 tors. eta vs tors. theta energy: -214.591 Dist. restrs. and SS energy: 56.654 (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: 8 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -2399.047882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2399.047882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2469.025765 (E_RNA) where: Base-Base interactions energy: -1700.091 where: short stacking energy: -711.876 Base-Backbone interact. energy: -4.652 local terms energy: -764.282300 where: bonds (distance) C4'-P energy: -139.706 bonds (distance) P-C4' energy: -135.981 flat angles C4'-P-C4' energy: -169.288 flat angles P-C4'-P energy: -115.121 tors. eta vs tors. theta energy: -204.187 Dist. restrs. and SS energy: 69.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -2211.724929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.724929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.619547 (E_RNA) where: Base-Base interactions energy: -1535.090 where: short stacking energy: -656.986 Base-Backbone interact. energy: -3.792 local terms energy: -735.737201 where: bonds (distance) C4'-P energy: -140.145 bonds (distance) P-C4' energy: -141.609 flat angles C4'-P-C4' energy: -160.956 flat angles P-C4'-P energy: -97.087 tors. eta vs tors. theta energy: -195.940 Dist. restrs. and SS energy: 62.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -2159.521466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.521466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.989243 (E_RNA) where: Base-Base interactions energy: -1497.763 where: short stacking energy: -624.244 Base-Backbone interact. energy: 5.711 local terms energy: -728.937633 where: bonds (distance) C4'-P energy: -140.246 bonds (distance) P-C4' energy: -146.854 flat angles C4'-P-C4' energy: -171.951 flat angles P-C4'-P energy: -96.203 tors. eta vs tors. theta energy: -173.684 Dist. restrs. and SS energy: 61.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -2064.360661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.360661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.606769 (E_RNA) where: Base-Base interactions energy: -1449.392 where: short stacking energy: -626.066 Base-Backbone interact. energy: 0.475 local terms energy: -673.689913 where: bonds (distance) C4'-P energy: -125.010 bonds (distance) P-C4' energy: -129.247 flat angles C4'-P-C4' energy: -148.957 flat angles P-C4'-P energy: -100.355 tors. eta vs tors. theta energy: -170.121 Dist. restrs. and SS energy: 58.246 (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: 7 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -1970.252285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.252285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.945268 (E_RNA) where: Base-Base interactions energy: -1375.186 where: short stacking energy: -605.667 Base-Backbone interact. energy: 0.282 local terms energy: -664.040920 where: bonds (distance) C4'-P energy: -115.066 bonds (distance) P-C4' energy: -141.389 flat angles C4'-P-C4' energy: -160.214 flat angles P-C4'-P energy: -77.013 tors. eta vs tors. theta energy: -170.358 Dist. restrs. and SS energy: 68.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -1852.636721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.636721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.084992 (E_RNA) where: Base-Base interactions energy: -1270.248 where: short stacking energy: -534.493 Base-Backbone interact. energy: -0.183 local terms energy: -640.654475 where: bonds (distance) C4'-P energy: -123.262 bonds (distance) P-C4' energy: -143.633 flat angles C4'-P-C4' energy: -154.100 flat angles P-C4'-P energy: -57.677 tors. eta vs tors. theta energy: -161.982 Dist. restrs. and SS energy: 58.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -1648.208998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.208998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.721826 (E_RNA) where: Base-Base interactions energy: -1199.248 where: short stacking energy: -493.694 Base-Backbone interact. energy: 3.611 local terms energy: -527.085188 where: bonds (distance) C4'-P energy: -106.517 bonds (distance) P-C4' energy: -116.821 flat angles C4'-P-C4' energy: -125.143 flat angles P-C4'-P energy: -60.648 tors. eta vs tors. theta energy: -117.956 Dist. restrs. and SS energy: 74.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -2678.357921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2678.357921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2738.537882 (E_RNA) where: Base-Base interactions energy: -1845.564 where: short stacking energy: -774.043 Base-Backbone interact. energy: -3.298 local terms energy: -889.676063 where: bonds (distance) C4'-P energy: -162.931 bonds (distance) P-C4' energy: -184.401 flat angles C4'-P-C4' energy: -173.361 flat angles P-C4'-P energy: -137.342 tors. eta vs tors. theta energy: -231.640 Dist. restrs. and SS energy: 60.180 (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: 1 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -2551.325319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2551.325319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2608.099083 (E_RNA) where: Base-Base interactions energy: -1769.528 where: short stacking energy: -768.516 Base-Backbone interact. energy: -1.236 local terms energy: -837.335547 where: bonds (distance) C4'-P energy: -158.683 bonds (distance) P-C4' energy: -149.926 flat angles C4'-P-C4' energy: -187.606 flat angles P-C4'-P energy: -116.589 tors. eta vs tors. theta energy: -224.531 Dist. restrs. and SS energy: 56.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -2552.070637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2552.070637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2610.288897 (E_RNA) where: Base-Base interactions energy: -1802.639 where: short stacking energy: -742.507 Base-Backbone interact. energy: -1.738 local terms energy: -805.911939 where: bonds (distance) C4'-P energy: -155.296 bonds (distance) P-C4' energy: -141.683 flat angles C4'-P-C4' energy: -176.068 flat angles P-C4'-P energy: -110.944 tors. eta vs tors. theta energy: -221.921 Dist. restrs. and SS energy: 58.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -2352.860954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2352.860954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2406.126512 (E_RNA) where: Base-Base interactions energy: -1622.450 where: short stacking energy: -711.894 Base-Backbone interact. energy: 0.247 local terms energy: -783.924184 where: bonds (distance) C4'-P energy: -154.909 bonds (distance) P-C4' energy: -145.739 flat angles C4'-P-C4' energy: -163.014 flat angles P-C4'-P energy: -108.746 tors. eta vs tors. theta energy: -211.515 Dist. restrs. and SS energy: 53.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -2194.304772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.304772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.946119 (E_RNA) where: Base-Base interactions energy: -1559.922 where: short stacking energy: -673.982 Base-Backbone interact. energy: -1.046 local terms energy: -688.977902 where: bonds (distance) C4'-P energy: -140.269 bonds (distance) P-C4' energy: -127.094 flat angles C4'-P-C4' energy: -160.900 flat angles P-C4'-P energy: -81.425 tors. eta vs tors. theta energy: -179.290 Dist. restrs. and SS energy: 55.641 (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: 10 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -2171.257916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.257916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.280420 (E_RNA) where: Base-Base interactions energy: -1536.514 where: short stacking energy: -648.183 Base-Backbone interact. energy: -6.090 local terms energy: -694.675662 where: bonds (distance) C4'-P energy: -122.328 bonds (distance) P-C4' energy: -121.652 flat angles C4'-P-C4' energy: -160.402 flat angles P-C4'-P energy: -106.200 tors. eta vs tors. theta energy: -184.093 Dist. restrs. and SS energy: 66.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -2093.989693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.989693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.160339 (E_RNA) where: Base-Base interactions energy: -1463.367 where: short stacking energy: -609.204 Base-Backbone interact. energy: -2.698 local terms energy: -685.094746 where: bonds (distance) C4'-P energy: -143.168 bonds (distance) P-C4' energy: -120.236 flat angles C4'-P-C4' energy: -154.391 flat angles P-C4'-P energy: -99.155 tors. eta vs tors. theta energy: -168.145 Dist. restrs. and SS energy: 57.171 (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: 24 Temperature: 1.250000 Total energy: -2033.984668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.984668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.723435 (E_RNA) where: Base-Base interactions energy: -1432.942 where: short stacking energy: -611.808 Base-Backbone interact. energy: -1.038 local terms energy: -655.743132 where: bonds (distance) C4'-P energy: -126.018 bonds (distance) P-C4' energy: -132.116 flat angles C4'-P-C4' energy: -137.634 flat angles P-C4'-P energy: -82.257 tors. eta vs tors. theta energy: -177.718 Dist. restrs. and SS energy: 55.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -1875.384217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.384217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.683595 (E_RNA) where: Base-Base interactions energy: -1318.018 where: short stacking energy: -533.429 Base-Backbone interact. energy: 6.066 local terms energy: -623.731788 where: bonds (distance) C4'-P energy: -113.548 bonds (distance) P-C4' energy: -132.625 flat angles C4'-P-C4' energy: -134.510 flat angles P-C4'-P energy: -84.348 tors. eta vs tors. theta energy: -158.702 Dist. restrs. and SS energy: 60.299 (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: 3 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -1724.109422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.109422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.569435 (E_RNA) where: Base-Base interactions energy: -1207.658 where: short stacking energy: -485.738 Base-Backbone interact. energy: -1.976 local terms energy: -580.935946 where: bonds (distance) C4'-P energy: -104.636 bonds (distance) P-C4' energy: -122.364 flat angles C4'-P-C4' energy: -135.738 flat angles P-C4'-P energy: -79.901 tors. eta vs tors. theta energy: -138.297 Dist. restrs. and SS energy: 66.460 (S_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: 25 Temperature: 0.900000 Total energy: -2659.146242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2659.146242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2718.123933 (E_RNA) where: Base-Base interactions energy: -1851.989 where: short stacking energy: -798.520 Base-Backbone interact. energy: -5.786 local terms energy: -860.348607 where: bonds (distance) C4'-P energy: -155.194 bonds (distance) P-C4' energy: -171.572 flat angles C4'-P-C4' energy: -178.086 flat angles P-C4'-P energy: -118.367 tors. eta vs tors. theta energy: -237.130 Dist. restrs. and SS energy: 58.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -2639.893693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2639.893693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2698.961658 (E_RNA) where: Base-Base interactions energy: -1834.879 where: short stacking energy: -795.930 Base-Backbone interact. energy: -4.819 local terms energy: -859.263033 where: bonds (distance) C4'-P energy: -166.955 bonds (distance) P-C4' energy: -159.297 flat angles C4'-P-C4' energy: -180.929 flat angles P-C4'-P energy: -117.553 tors. eta vs tors. theta energy: -234.530 Dist. restrs. and SS energy: 59.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -2468.833182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2468.833182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2525.355685 (E_RNA) where: Base-Base interactions energy: -1741.856 where: short stacking energy: -712.338 Base-Backbone interact. energy: -2.829 local terms energy: -780.670292 where: bonds (distance) C4'-P energy: -140.105 bonds (distance) P-C4' energy: -155.168 flat angles C4'-P-C4' energy: -165.467 flat angles P-C4'-P energy: -104.848 tors. eta vs tors. theta energy: -215.083 Dist. restrs. and SS energy: 56.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -2355.644515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2355.644515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2418.212601 (E_RNA) where: Base-Base interactions energy: -1634.629 where: short stacking energy: -704.970 Base-Backbone interact. energy: -0.448 local terms energy: -783.135219 where: bonds (distance) C4'-P energy: -149.442 bonds (distance) P-C4' energy: -146.445 flat angles C4'-P-C4' energy: -162.698 flat angles P-C4'-P energy: -121.623 tors. eta vs tors. theta energy: -202.927 Dist. restrs. and SS energy: 62.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -2254.268045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.268045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2307.116688 (E_RNA) where: Base-Base interactions energy: -1581.790 where: short stacking energy: -673.911 Base-Backbone interact. energy: 1.412 local terms energy: -726.738468 where: bonds (distance) C4'-P energy: -134.981 bonds (distance) P-C4' energy: -156.232 flat angles C4'-P-C4' energy: -153.682 flat angles P-C4'-P energy: -111.503 tors. eta vs tors. theta energy: -170.341 Dist. restrs. and SS energy: 52.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -2208.347338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.347338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2271.218553 (E_RNA) where: Base-Base interactions energy: -1545.566 where: short stacking energy: -661.105 Base-Backbone interact. energy: -5.806 local terms energy: -719.846343 where: bonds (distance) C4'-P energy: -141.093 bonds (distance) P-C4' energy: -142.819 flat angles C4'-P-C4' energy: -155.499 flat angles P-C4'-P energy: -99.155 tors. eta vs tors. theta energy: -181.280 Dist. restrs. and SS energy: 62.871 (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: 10 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -2136.309310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.309310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.867729 (E_RNA) where: Base-Base interactions energy: -1486.912 where: short stacking energy: -643.969 Base-Backbone interact. energy: 4.589 local terms energy: -714.544102 where: bonds (distance) C4'-P energy: -136.153 bonds (distance) P-C4' energy: -140.715 flat angles C4'-P-C4' energy: -152.557 flat angles P-C4'-P energy: -97.871 tors. eta vs tors. theta energy: -187.248 Dist. restrs. and SS energy: 60.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -2086.502381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.502381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.633015 (E_RNA) where: Base-Base interactions energy: -1442.559 where: short stacking energy: -616.050 Base-Backbone interact. energy: 1.949 local terms energy: -717.023603 where: bonds (distance) C4'-P energy: -129.146 bonds (distance) P-C4' energy: -158.498 flat angles C4'-P-C4' energy: -154.432 flat angles P-C4'-P energy: -96.094 tors. eta vs tors. theta energy: -178.854 Dist. restrs. and SS energy: 71.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -1917.421966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.421966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.940146 (E_RNA) where: Base-Base interactions energy: -1357.688 where: short stacking energy: -563.197 Base-Backbone interact. energy: -2.627 local terms energy: -620.625787 where: bonds (distance) C4'-P energy: -115.993 bonds (distance) P-C4' energy: -146.331 flat angles C4'-P-C4' energy: -132.348 flat angles P-C4'-P energy: -77.699 tors. eta vs tors. theta energy: -148.256 Dist. restrs. and SS energy: 63.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -1862.148854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.148854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.068374 (E_RNA) where: Base-Base interactions energy: -1322.191 where: short stacking energy: -549.560 Base-Backbone interact. energy: 0.394 local terms energy: -613.271042 where: bonds (distance) C4'-P energy: -136.919 bonds (distance) P-C4' energy: -111.245 flat angles C4'-P-C4' energy: -136.572 flat angles P-C4'-P energy: -78.519 tors. eta vs tors. theta energy: -150.016 Dist. restrs. and SS energy: 72.920 (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: 9 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -2646.427946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2646.427946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2704.964156 (E_RNA) where: Base-Base interactions energy: -1861.511 where: short stacking energy: -780.437 Base-Backbone interact. energy: 1.411 local terms energy: -844.864004 where: bonds (distance) C4'-P energy: -158.552 bonds (distance) P-C4' energy: -149.280 flat angles C4'-P-C4' energy: -191.111 flat angles P-C4'-P energy: -118.135 tors. eta vs tors. theta energy: -227.786 Dist. restrs. and SS energy: 58.536 (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: 26 Temperature: 0.950000 Total energy: -2632.653217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2632.653217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2685.075686 (E_RNA) where: Base-Base interactions energy: -1840.480 where: short stacking energy: -788.222 Base-Backbone interact. energy: -1.198 local terms energy: -843.397885 where: bonds (distance) C4'-P energy: -169.169 bonds (distance) P-C4' energy: -150.644 flat angles C4'-P-C4' energy: -176.173 flat angles P-C4'-P energy: -110.682 tors. eta vs tors. theta energy: -236.730 Dist. restrs. and SS energy: 52.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -2460.135750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2460.135750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2520.513639 (E_RNA) where: Base-Base interactions energy: -1734.933 where: short stacking energy: -760.405 Base-Backbone interact. energy: -1.626 local terms energy: -783.954654 where: bonds (distance) C4'-P energy: -144.556 bonds (distance) P-C4' energy: -145.339 flat angles C4'-P-C4' energy: -171.342 flat angles P-C4'-P energy: -106.521 tors. eta vs tors. theta energy: -216.195 Dist. restrs. and SS energy: 60.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -2400.293654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2400.293654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2455.636553 (E_RNA) where: Base-Base interactions energy: -1675.714 where: short stacking energy: -699.744 Base-Backbone interact. energy: -2.631 local terms energy: -777.292020 where: bonds (distance) C4'-P energy: -152.024 bonds (distance) P-C4' energy: -143.334 flat angles C4'-P-C4' energy: -169.573 flat angles P-C4'-P energy: -105.384 tors. eta vs tors. theta energy: -206.976 Dist. restrs. and SS energy: 55.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -2213.456094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.456094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2271.535064 (E_RNA) where: Base-Base interactions energy: -1575.846 where: short stacking energy: -664.637 Base-Backbone interact. energy: 3.758 local terms energy: -699.446652 where: bonds (distance) C4'-P energy: -122.301 bonds (distance) P-C4' energy: -150.338 flat angles C4'-P-C4' energy: -159.438 flat angles P-C4'-P energy: -96.773 tors. eta vs tors. theta energy: -170.597 Dist. restrs. and SS energy: 58.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -2216.828359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.828359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.344493 (E_RNA) where: Base-Base interactions energy: -1567.296 where: short stacking energy: -657.419 Base-Backbone interact. energy: -3.011 local terms energy: -704.038202 where: bonds (distance) C4'-P energy: -129.819 bonds (distance) P-C4' energy: -144.409 flat angles C4'-P-C4' energy: -151.201 flat angles P-C4'-P energy: -97.271 tors. eta vs tors. theta energy: -181.338 Dist. restrs. and SS energy: 57.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -2145.889014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.889014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.653377 (E_RNA) where: Base-Base interactions energy: -1487.641 where: short stacking energy: -620.919 Base-Backbone interact. energy: -1.783 local terms energy: -724.229598 where: bonds (distance) C4'-P energy: -123.434 bonds (distance) P-C4' energy: -151.901 flat angles C4'-P-C4' energy: -165.752 flat angles P-C4'-P energy: -92.280 tors. eta vs tors. theta energy: -190.863 Dist. restrs. and SS energy: 67.764 (S_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: -2097.471108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.471108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.695641 (E_RNA) where: Base-Base interactions energy: -1526.032 where: short stacking energy: -635.877 Base-Backbone interact. energy: -2.498 local terms energy: -633.165688 where: bonds (distance) C4'-P energy: -114.626 bonds (distance) P-C4' energy: -116.700 flat angles C4'-P-C4' energy: -140.374 flat angles P-C4'-P energy: -92.200 tors. eta vs tors. theta energy: -169.266 Dist. restrs. and SS energy: 64.225 (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: 5 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -2016.218297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.218297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.849739 (E_RNA) where: Base-Base interactions energy: -1381.509 where: short stacking energy: -567.078 Base-Backbone interact. energy: 0.982 local terms energy: -684.323108 where: bonds (distance) C4'-P energy: -149.182 bonds (distance) P-C4' energy: -117.566 flat angles C4'-P-C4' energy: -131.671 flat angles P-C4'-P energy: -99.280 tors. eta vs tors. theta energy: -186.623 Dist. restrs. and SS energy: 48.631 (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: 3 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -1752.192912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.192912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.657984 (E_RNA) where: Base-Base interactions energy: -1253.845 where: short stacking energy: -524.981 Base-Backbone interact. energy: 1.102 local terms energy: -570.915313 where: bonds (distance) C4'-P energy: -103.062 bonds (distance) P-C4' energy: -110.037 flat angles C4'-P-C4' energy: -149.659 flat angles P-C4'-P energy: -68.716 tors. eta vs tors. theta energy: -139.442 Dist. restrs. and SS energy: 71.465 (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: 9 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -2642.018242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2642.018242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2694.100588 (E_RNA) where: Base-Base interactions energy: -1856.299 where: short stacking energy: -810.666 Base-Backbone interact. energy: -2.195 local terms energy: -835.606241 where: bonds (distance) C4'-P energy: -158.241 bonds (distance) P-C4' energy: -165.126 flat angles C4'-P-C4' energy: -176.963 flat angles P-C4'-P energy: -120.097 tors. eta vs tors. theta energy: -215.181 Dist. restrs. and SS energy: 52.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -2526.089800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2526.089800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2588.368527 (E_RNA) where: Base-Base interactions energy: -1752.686 where: short stacking energy: -782.998 Base-Backbone interact. energy: -1.464 local terms energy: -834.217907 where: bonds (distance) C4'-P energy: -149.009 bonds (distance) P-C4' energy: -170.342 flat angles C4'-P-C4' energy: -178.156 flat angles P-C4'-P energy: -111.448 tors. eta vs tors. theta energy: -225.263 Dist. restrs. and SS energy: 62.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -2543.318162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2543.318162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2598.735149 (E_RNA) where: Base-Base interactions energy: -1767.406 where: short stacking energy: -759.992 Base-Backbone interact. energy: -3.863 local terms energy: -827.465878 where: bonds (distance) C4'-P energy: -158.668 bonds (distance) P-C4' energy: -165.065 flat angles C4'-P-C4' energy: -170.330 flat angles P-C4'-P energy: -105.744 tors. eta vs tors. theta energy: -227.659 Dist. restrs. and SS energy: 55.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -2433.269732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2433.269732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2497.373168 (E_RNA) where: Base-Base interactions energy: -1716.864 where: short stacking energy: -752.482 Base-Backbone interact. energy: -0.800 local terms energy: -779.709324 where: bonds (distance) C4'-P energy: -159.588 bonds (distance) P-C4' energy: -128.896 flat angles C4'-P-C4' energy: -163.024 flat angles P-C4'-P energy: -106.867 tors. eta vs tors. theta energy: -221.334 Dist. restrs. and SS energy: 64.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -2238.210642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.210642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.916677 (E_RNA) where: Base-Base interactions energy: -1548.927 where: short stacking energy: -664.942 Base-Backbone interact. energy: 0.002 local terms energy: -741.991871 where: bonds (distance) C4'-P energy: -141.060 bonds (distance) P-C4' energy: -158.254 flat angles C4'-P-C4' energy: -144.368 flat angles P-C4'-P energy: -114.018 tors. eta vs tors. theta energy: -184.292 Dist. restrs. and SS energy: 52.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -2211.359938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.359938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.432424 (E_RNA) where: Base-Base interactions energy: -1555.409 where: short stacking energy: -636.388 Base-Backbone interact. energy: 2.901 local terms energy: -706.924446 where: bonds (distance) C4'-P energy: -132.725 bonds (distance) P-C4' energy: -120.142 flat angles C4'-P-C4' energy: -160.193 flat angles P-C4'-P energy: -102.749 tors. eta vs tors. theta energy: -191.115 Dist. restrs. and SS energy: 48.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -2119.698102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.698102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.383671 (E_RNA) where: Base-Base interactions energy: -1465.019 where: short stacking energy: -630.251 Base-Backbone interact. energy: 1.285 local terms energy: -717.649619 where: bonds (distance) C4'-P energy: -127.361 bonds (distance) P-C4' energy: -140.379 flat angles C4'-P-C4' energy: -149.931 flat angles P-C4'-P energy: -108.256 tors. eta vs tors. theta energy: -191.723 Dist. restrs. and SS energy: 61.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -2046.218356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.218356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.800385 (E_RNA) where: Base-Base interactions energy: -1421.499 where: short stacking energy: -583.263 Base-Backbone interact. energy: -2.442 local terms energy: -677.859817 where: bonds (distance) C4'-P energy: -126.629 bonds (distance) P-C4' energy: -142.250 flat angles C4'-P-C4' energy: -151.661 flat angles P-C4'-P energy: -88.622 tors. eta vs tors. theta energy: -168.698 Dist. restrs. and SS energy: 55.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -1984.008170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.008170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.275797 (E_RNA) where: Base-Base interactions energy: -1388.945 where: short stacking energy: -576.863 Base-Backbone interact. energy: -0.481 local terms energy: -652.850188 where: bonds (distance) C4'-P energy: -123.626 bonds (distance) P-C4' energy: -129.362 flat angles C4'-P-C4' energy: -149.869 flat angles P-C4'-P energy: -77.521 tors. eta vs tors. theta energy: -172.472 Dist. restrs. and SS energy: 58.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -1682.783415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.783415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1741.759682 (E_RNA) where: Base-Base interactions energy: -1174.309 where: short stacking energy: -496.873 Base-Backbone interact. energy: 2.230 local terms energy: -569.679904 where: bonds (distance) C4'-P energy: -113.645 bonds (distance) P-C4' energy: -121.274 flat angles C4'-P-C4' energy: -126.441 flat angles P-C4'-P energy: -83.409 tors. eta vs tors. theta energy: -124.912 Dist. restrs. and SS energy: 58.976 (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: 9 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -2657.487955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2657.487955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2709.047781 (E_RNA) where: Base-Base interactions energy: -1876.316 where: short stacking energy: -828.608 Base-Backbone interact. energy: -7.104 local terms energy: -825.627856 where: bonds (distance) C4'-P energy: -151.947 bonds (distance) P-C4' energy: -158.708 flat angles C4'-P-C4' energy: -175.279 flat angles P-C4'-P energy: -114.268 tors. eta vs tors. theta energy: -225.427 Dist. restrs. and SS energy: 51.560 (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: 1 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -2548.884811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2548.884811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2604.595261 (E_RNA) where: Base-Base interactions energy: -1752.814 where: short stacking energy: -762.668 Base-Backbone interact. energy: -8.125 local terms energy: -843.655732 where: bonds (distance) C4'-P energy: -165.779 bonds (distance) P-C4' energy: -155.039 flat angles C4'-P-C4' energy: -175.748 flat angles P-C4'-P energy: -108.609 tors. eta vs tors. theta energy: -238.481 Dist. restrs. and SS energy: 55.710 (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: 8 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -2520.875111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2520.875111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2577.857296 (E_RNA) where: Base-Base interactions energy: -1774.099 where: short stacking energy: -776.334 Base-Backbone interact. energy: -2.305 local terms energy: -801.452917 where: bonds (distance) C4'-P energy: -134.016 bonds (distance) P-C4' energy: -151.623 flat angles C4'-P-C4' energy: -168.128 flat angles P-C4'-P energy: -109.793 tors. eta vs tors. theta energy: -237.892 Dist. restrs. and SS energy: 56.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -2446.375370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2446.375370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2503.921708 (E_RNA) where: Base-Base interactions energy: -1701.999 where: short stacking energy: -728.113 Base-Backbone interact. energy: -1.611 local terms energy: -800.311030 where: bonds (distance) C4'-P energy: -150.037 bonds (distance) P-C4' energy: -157.695 flat angles C4'-P-C4' energy: -168.051 flat angles P-C4'-P energy: -107.514 tors. eta vs tors. theta energy: -217.014 Dist. restrs. and SS energy: 57.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -2247.094178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.094178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2300.032848 (E_RNA) where: Base-Base interactions energy: -1552.588 where: short stacking energy: -645.683 Base-Backbone interact. energy: -1.734 local terms energy: -745.711097 where: bonds (distance) C4'-P energy: -135.968 bonds (distance) P-C4' energy: -130.102 flat angles C4'-P-C4' energy: -158.271 flat angles P-C4'-P energy: -117.190 tors. eta vs tors. theta energy: -204.181 Dist. restrs. and SS energy: 52.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -2250.439805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.439805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.754475 (E_RNA) where: Base-Base interactions energy: -1574.119 where: short stacking energy: -662.532 Base-Backbone interact. energy: -2.272 local terms energy: -723.363310 where: bonds (distance) C4'-P energy: -132.904 bonds (distance) P-C4' energy: -139.339 flat angles C4'-P-C4' energy: -157.184 flat angles P-C4'-P energy: -87.442 tors. eta vs tors. theta energy: -206.495 Dist. restrs. and SS energy: 49.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -2125.196259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.196259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.372445 (E_RNA) where: Base-Base interactions energy: -1488.853 where: short stacking energy: -614.471 Base-Backbone interact. energy: -1.440 local terms energy: -696.079702 where: bonds (distance) C4'-P energy: -118.254 bonds (distance) P-C4' energy: -141.852 flat angles C4'-P-C4' energy: -167.807 flat angles P-C4'-P energy: -94.090 tors. eta vs tors. theta energy: -174.077 Dist. restrs. and SS energy: 61.176 (S_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: 28 Temperature: 1.250000 Total energy: -2106.023326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.023326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.771915 (E_RNA) where: Base-Base interactions energy: -1451.923 where: short stacking energy: -608.643 Base-Backbone interact. energy: -3.821 local terms energy: -705.027885 where: bonds (distance) C4'-P energy: -120.972 bonds (distance) P-C4' energy: -139.385 flat angles C4'-P-C4' energy: -169.647 flat angles P-C4'-P energy: -96.372 tors. eta vs tors. theta energy: -178.652 Dist. restrs. and SS energy: 54.749 (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: 5 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -1989.702902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.702902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.989795 (E_RNA) where: Base-Base interactions energy: -1405.200 where: short stacking energy: -602.224 Base-Backbone interact. energy: 1.496 local terms energy: -647.286332 where: bonds (distance) C4'-P energy: -98.323 bonds (distance) P-C4' energy: -151.638 flat angles C4'-P-C4' energy: -150.756 flat angles P-C4'-P energy: -81.359 tors. eta vs tors. theta energy: -165.211 Dist. restrs. and SS energy: 61.287 (S_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: 28 Temperature: 1.350000 Total energy: -1704.196702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.196702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1771.431815 (E_RNA) where: Base-Base interactions energy: -1178.287 where: short stacking energy: -507.457 Base-Backbone interact. energy: -2.758 local terms energy: -590.386833 where: bonds (distance) C4'-P energy: -125.992 bonds (distance) P-C4' energy: -125.762 flat angles C4'-P-C4' energy: -146.747 flat angles P-C4'-P energy: -57.133 tors. eta vs tors. theta energy: -134.752 Dist. restrs. and SS energy: 67.235 (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: 29 Temperature: 0.900000 Total energy: -2702.175980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2702.175980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2754.454554 (E_RNA) where: Base-Base interactions energy: -1872.734 where: short stacking energy: -791.541 Base-Backbone interact. energy: -2.333 local terms energy: -879.386607 where: bonds (distance) C4'-P energy: -151.417 bonds (distance) P-C4' energy: -175.023 flat angles C4'-P-C4' energy: -184.870 flat angles P-C4'-P energy: -129.804 tors. eta vs tors. theta energy: -238.273 Dist. restrs. and SS energy: 52.279 (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: 8 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -2665.558977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2665.558977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2714.345835 (E_RNA) where: Base-Base interactions energy: -1842.074 where: short stacking energy: -783.343 Base-Backbone interact. energy: -3.137 local terms energy: -869.134162 where: bonds (distance) C4'-P energy: -154.493 bonds (distance) P-C4' energy: -150.085 flat angles C4'-P-C4' energy: -183.923 flat angles P-C4'-P energy: -132.034 tors. eta vs tors. theta energy: -248.601 Dist. restrs. and SS energy: 48.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -2511.095141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2511.095141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2575.692112 (E_RNA) where: Base-Base interactions energy: -1728.799 where: short stacking energy: -783.447 Base-Backbone interact. energy: -0.585 local terms energy: -846.308288 where: bonds (distance) C4'-P energy: -165.867 bonds (distance) P-C4' energy: -152.687 flat angles C4'-P-C4' energy: -178.711 flat angles P-C4'-P energy: -115.059 tors. eta vs tors. theta energy: -233.984 Dist. restrs. and SS energy: 64.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -2424.421576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2424.421576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2481.404341 (E_RNA) where: Base-Base interactions energy: -1681.005 where: short stacking energy: -731.614 Base-Backbone interact. energy: -1.346 local terms energy: -799.053110 where: bonds (distance) C4'-P energy: -133.368 bonds (distance) P-C4' energy: -158.623 flat angles C4'-P-C4' energy: -168.273 flat angles P-C4'-P energy: -116.053 tors. eta vs tors. theta energy: -222.736 Dist. restrs. and SS energy: 56.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -2204.956248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.956248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.617821 (E_RNA) where: Base-Base interactions energy: -1534.156 where: short stacking energy: -659.076 Base-Backbone interact. energy: -2.170 local terms energy: -720.291870 where: bonds (distance) C4'-P energy: -148.424 bonds (distance) P-C4' energy: -146.047 flat angles C4'-P-C4' energy: -141.245 flat angles P-C4'-P energy: -100.563 tors. eta vs tors. theta energy: -184.013 Dist. restrs. and SS energy: 51.662 (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: 29 Temperature: 1.150000 Total energy: -2247.362611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.362611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2303.849212 (E_RNA) where: Base-Base interactions energy: -1553.672 where: short stacking energy: -641.388 Base-Backbone interact. energy: -5.060 local terms energy: -745.117786 where: bonds (distance) C4'-P energy: -132.757 bonds (distance) P-C4' energy: -140.599 flat angles C4'-P-C4' energy: -161.974 flat angles P-C4'-P energy: -120.466 tors. eta vs tors. theta energy: -189.322 Dist. restrs. and SS energy: 56.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -2199.436211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.436211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2263.269444 (E_RNA) where: Base-Base interactions energy: -1543.850 where: short stacking energy: -638.772 Base-Backbone interact. energy: -3.333 local terms energy: -716.086243 where: bonds (distance) C4'-P energy: -120.605 bonds (distance) P-C4' energy: -142.688 flat angles C4'-P-C4' energy: -147.474 flat angles P-C4'-P energy: -110.282 tors. eta vs tors. theta energy: -195.038 Dist. restrs. and SS energy: 63.833 (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: 10 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -2034.046078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.046078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.641038 (E_RNA) where: Base-Base interactions energy: -1466.545 where: short stacking energy: -639.382 Base-Backbone interact. energy: 0.476 local terms energy: -632.571924 where: bonds (distance) C4'-P energy: -108.651 bonds (distance) P-C4' energy: -144.093 flat angles C4'-P-C4' energy: -130.976 flat angles P-C4'-P energy: -76.245 tors. eta vs tors. theta energy: -172.607 Dist. restrs. and SS energy: 64.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -1957.907755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.907755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.256645 (E_RNA) where: Base-Base interactions energy: -1376.784 where: short stacking energy: -571.759 Base-Backbone interact. energy: -4.127 local terms energy: -635.345723 where: bonds (distance) C4'-P energy: -103.115 bonds (distance) P-C4' energy: -128.027 flat angles C4'-P-C4' energy: -155.969 flat angles P-C4'-P energy: -82.410 tors. eta vs tors. theta energy: -165.825 Dist. restrs. and SS energy: 58.349 (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: 3 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -1815.875970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.875970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.863409 (E_RNA) where: Base-Base interactions energy: -1295.007 where: short stacking energy: -548.749 Base-Backbone interact. energy: -3.208 local terms energy: -570.647532 where: bonds (distance) C4'-P energy: -124.404 bonds (distance) P-C4' energy: -101.534 flat angles C4'-P-C4' energy: -131.622 flat angles P-C4'-P energy: -72.931 tors. eta vs tors. theta energy: -140.157 Dist. restrs. and SS energy: 52.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -2665.594569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2665.594569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2713.787631 (E_RNA) where: Base-Base interactions energy: -1846.148 where: short stacking energy: -791.759 Base-Backbone interact. energy: 4.717 local terms energy: -872.356129 where: bonds (distance) C4'-P energy: -157.282 bonds (distance) P-C4' energy: -166.142 flat angles C4'-P-C4' energy: -178.111 flat angles P-C4'-P energy: -132.765 tors. eta vs tors. theta energy: -238.056 Dist. restrs. and SS energy: 48.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -2639.425766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2639.425766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2693.126305 (E_RNA) where: Base-Base interactions energy: -1839.913 where: short stacking energy: -803.282 Base-Backbone interact. energy: -2.804 local terms energy: -850.409861 where: bonds (distance) C4'-P energy: -148.781 bonds (distance) P-C4' energy: -163.415 flat angles C4'-P-C4' energy: -175.747 flat angles P-C4'-P energy: -119.889 tors. eta vs tors. theta energy: -242.578 Dist. restrs. and SS energy: 53.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -2499.488910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2499.488910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2555.925578 (E_RNA) where: Base-Base interactions energy: -1739.322 where: short stacking energy: -762.760 Base-Backbone interact. energy: -1.243 local terms energy: -815.360840 where: bonds (distance) C4'-P energy: -149.677 bonds (distance) P-C4' energy: -170.242 flat angles C4'-P-C4' energy: -177.296 flat angles P-C4'-P energy: -114.364 tors. eta vs tors. theta energy: -203.783 Dist. restrs. and SS energy: 56.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -2413.765875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.765875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2469.579139 (E_RNA) where: Base-Base interactions energy: -1698.748 where: short stacking energy: -703.896 Base-Backbone interact. energy: -0.731 local terms energy: -770.100092 where: bonds (distance) C4'-P energy: -144.618 bonds (distance) P-C4' energy: -148.249 flat angles C4'-P-C4' energy: -165.281 flat angles P-C4'-P energy: -105.342 tors. eta vs tors. theta energy: -206.609 Dist. restrs. and SS energy: 55.813 (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: 4 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -2237.265402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.265402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.210435 (E_RNA) where: Base-Base interactions energy: -1573.477 where: short stacking energy: -666.156 Base-Backbone interact. energy: -0.160 local terms energy: -715.573524 where: bonds (distance) C4'-P energy: -126.840 bonds (distance) P-C4' energy: -129.813 flat angles C4'-P-C4' energy: -169.282 flat angles P-C4'-P energy: -96.975 tors. eta vs tors. theta energy: -192.663 Dist. restrs. and SS energy: 51.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -2327.341055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2327.341055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2379.281858 (E_RNA) where: Base-Base interactions energy: -1617.052 where: short stacking energy: -675.489 Base-Backbone interact. energy: 2.743 local terms energy: -764.972509 where: bonds (distance) C4'-P energy: -142.410 bonds (distance) P-C4' energy: -145.569 flat angles C4'-P-C4' energy: -156.046 flat angles P-C4'-P energy: -117.858 tors. eta vs tors. theta energy: -203.089 Dist. restrs. and SS energy: 51.941 (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: 10 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -2174.309061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.309061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.336325 (E_RNA) where: Base-Base interactions energy: -1545.079 where: short stacking energy: -658.396 Base-Backbone interact. energy: 4.337 local terms energy: -686.594132 where: bonds (distance) C4'-P energy: -132.010 bonds (distance) P-C4' energy: -141.155 flat angles C4'-P-C4' energy: -143.644 flat angles P-C4'-P energy: -90.239 tors. eta vs tors. theta energy: -179.547 Dist. restrs. and SS energy: 53.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -2115.483805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.483805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.848255 (E_RNA) where: Base-Base interactions energy: -1495.883 where: short stacking energy: -619.722 Base-Backbone interact. energy: -1.466 local terms energy: -689.498545 where: bonds (distance) C4'-P energy: -125.011 bonds (distance) P-C4' energy: -123.790 flat angles C4'-P-C4' energy: -148.285 flat angles P-C4'-P energy: -94.396 tors. eta vs tors. theta energy: -198.016 Dist. restrs. and SS energy: 71.364 (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: 5 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -2039.187147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.187147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.468067 (E_RNA) where: Base-Base interactions energy: -1416.996 where: short stacking energy: -588.087 Base-Backbone interact. energy: 1.266 local terms energy: -678.738821 where: bonds (distance) C4'-P energy: -123.309 bonds (distance) P-C4' energy: -154.880 flat angles C4'-P-C4' energy: -141.162 flat angles P-C4'-P energy: -87.864 tors. eta vs tors. theta energy: -171.524 Dist. restrs. and SS energy: 55.281 (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: 3 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -1779.411021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.411021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.922135 (E_RNA) where: Base-Base interactions energy: -1248.442 where: short stacking energy: -545.281 Base-Backbone interact. energy: -1.650 local terms energy: -588.830682 where: bonds (distance) C4'-P energy: -127.622 bonds (distance) P-C4' energy: -108.590 flat angles C4'-P-C4' energy: -137.216 flat angles P-C4'-P energy: -67.714 tors. eta vs tors. theta energy: -147.688 Dist. restrs. and SS energy: 59.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -2725.239360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2725.239360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2773.828544 (E_RNA) where: Base-Base interactions energy: -1917.238 where: short stacking energy: -793.814 Base-Backbone interact. energy: -1.872 local terms energy: -854.718169 where: bonds (distance) C4'-P energy: -147.724 bonds (distance) P-C4' energy: -176.320 flat angles C4'-P-C4' energy: -181.709 flat angles P-C4'-P energy: -124.430 tors. eta vs tors. theta energy: -224.534 Dist. restrs. and SS energy: 48.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -2663.900486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2663.900486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2721.325090 (E_RNA) where: Base-Base interactions energy: -1905.950 where: short stacking energy: -793.021 Base-Backbone interact. energy: -2.124 local terms energy: -813.251762 where: bonds (distance) C4'-P energy: -140.519 bonds (distance) P-C4' energy: -160.226 flat angles C4'-P-C4' energy: -173.070 flat angles P-C4'-P energy: -112.136 tors. eta vs tors. theta energy: -227.301 Dist. restrs. and SS energy: 57.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -2486.949302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2486.949302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2544.539647 (E_RNA) where: Base-Base interactions energy: -1731.557 where: short stacking energy: -734.284 Base-Backbone interact. energy: -2.413 local terms energy: -810.569624 where: bonds (distance) C4'-P energy: -150.273 bonds (distance) P-C4' energy: -153.262 flat angles C4'-P-C4' energy: -171.767 flat angles P-C4'-P energy: -126.359 tors. eta vs tors. theta energy: -208.909 Dist. restrs. and SS energy: 57.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -2481.123926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2481.123926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2526.761518 (E_RNA) where: Base-Base interactions energy: -1751.778 where: short stacking energy: -774.565 Base-Backbone interact. energy: 0.206 local terms energy: -775.190214 where: bonds (distance) C4'-P energy: -128.120 bonds (distance) P-C4' energy: -135.920 flat angles C4'-P-C4' energy: -177.112 flat angles P-C4'-P energy: -122.804 tors. eta vs tors. theta energy: -211.234 Dist. restrs. and SS energy: 45.638 (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: 4 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -2179.063109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.063109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.593961 (E_RNA) where: Base-Base interactions energy: -1490.675 where: short stacking energy: -652.857 Base-Backbone interact. energy: 1.797 local terms energy: -754.716303 where: bonds (distance) C4'-P energy: -155.587 bonds (distance) P-C4' energy: -139.238 flat angles C4'-P-C4' energy: -155.567 flat angles P-C4'-P energy: -114.411 tors. eta vs tors. theta energy: -189.914 Dist. restrs. and SS energy: 64.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -2304.610159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.610159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2358.335398 (E_RNA) where: Base-Base interactions energy: -1639.719 where: short stacking energy: -699.280 Base-Backbone interact. energy: -3.091 local terms energy: -715.525573 where: bonds (distance) C4'-P energy: -113.508 bonds (distance) P-C4' energy: -135.574 flat angles C4'-P-C4' energy: -155.143 flat angles P-C4'-P energy: -97.153 tors. eta vs tors. theta energy: -214.148 Dist. restrs. and SS energy: 53.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -2149.615869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.615869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.276791 (E_RNA) where: Base-Base interactions energy: -1475.670 where: short stacking energy: -622.050 Base-Backbone interact. energy: -0.223 local terms energy: -734.383584 where: bonds (distance) C4'-P energy: -140.449 bonds (distance) P-C4' energy: -129.833 flat angles C4'-P-C4' energy: -170.567 flat angles P-C4'-P energy: -90.257 tors. eta vs tors. theta energy: -203.278 Dist. restrs. and SS energy: 60.661 (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: 7 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -2110.890452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.890452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.810033 (E_RNA) where: Base-Base interactions energy: -1475.875 where: short stacking energy: -610.805 Base-Backbone interact. energy: -1.119 local terms energy: -694.816205 where: bonds (distance) C4'-P energy: -123.174 bonds (distance) P-C4' energy: -138.988 flat angles C4'-P-C4' energy: -139.722 flat angles P-C4'-P energy: -102.281 tors. eta vs tors. theta energy: -190.652 Dist. restrs. and SS energy: 60.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -2018.429962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.429962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.039350 (E_RNA) where: Base-Base interactions energy: -1471.045 where: short stacking energy: -614.680 Base-Backbone interact. energy: 4.326 local terms energy: -614.320480 where: bonds (distance) C4'-P energy: -117.949 bonds (distance) P-C4' energy: -132.056 flat angles C4'-P-C4' energy: -137.192 flat angles P-C4'-P energy: -59.896 tors. eta vs tors. theta energy: -167.228 Dist. restrs. and SS energy: 62.609 (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: 3 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -1728.000174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.000174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.631533 (E_RNA) where: Base-Base interactions energy: -1219.481 where: short stacking energy: -506.535 Base-Backbone interact. energy: 0.206 local terms energy: -564.356093 where: bonds (distance) C4'-P energy: -94.075 bonds (distance) P-C4' energy: -130.850 flat angles C4'-P-C4' energy: -120.348 flat angles P-C4'-P energy: -85.287 tors. eta vs tors. theta energy: -133.796 Dist. restrs. and SS energy: 55.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -2711.637768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2711.637768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2759.917165 (E_RNA) where: Base-Base interactions energy: -1895.933 where: short stacking energy: -805.742 Base-Backbone interact. energy: -2.287 local terms energy: -861.696851 where: bonds (distance) C4'-P energy: -150.452 bonds (distance) P-C4' energy: -163.851 flat angles C4'-P-C4' energy: -176.684 flat angles P-C4'-P energy: -136.058 tors. eta vs tors. theta energy: -234.653 Dist. restrs. and SS energy: 48.279 (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: 8 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -2669.136381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2669.136381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2721.406183 (E_RNA) where: Base-Base interactions energy: -1859.751 where: short stacking energy: -773.096 Base-Backbone interact. energy: -1.356 local terms energy: -860.298922 where: bonds (distance) C4'-P energy: -150.199 bonds (distance) P-C4' energy: -166.859 flat angles C4'-P-C4' energy: -180.014 flat angles P-C4'-P energy: -123.742 tors. eta vs tors. theta energy: -239.486 Dist. restrs. and SS energy: 52.270 (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: 1 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -2503.258851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2503.258851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2562.888438 (E_RNA) where: Base-Base interactions energy: -1731.410 where: short stacking energy: -751.340 Base-Backbone interact. energy: -3.501 local terms energy: -827.977860 where: bonds (distance) C4'-P energy: -146.196 bonds (distance) P-C4' energy: -158.648 flat angles C4'-P-C4' energy: -167.303 flat angles P-C4'-P energy: -127.750 tors. eta vs tors. theta energy: -228.081 Dist. restrs. and SS energy: 59.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -2431.671719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2431.671719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2481.691612 (E_RNA) where: Base-Base interactions energy: -1714.689 where: short stacking energy: -764.130 Base-Backbone interact. energy: -2.234 local terms energy: -764.768429 where: bonds (distance) C4'-P energy: -142.524 bonds (distance) P-C4' energy: -127.314 flat angles C4'-P-C4' energy: -167.786 flat angles P-C4'-P energy: -107.841 tors. eta vs tors. theta energy: -219.304 Dist. restrs. and SS energy: 50.020 (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: 2 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -2360.307467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2360.307467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2418.240409 (E_RNA) where: Base-Base interactions energy: -1667.120 where: short stacking energy: -722.891 Base-Backbone interact. energy: 0.533 local terms energy: -751.653355 where: bonds (distance) C4'-P energy: -142.662 bonds (distance) P-C4' energy: -114.077 flat angles C4'-P-C4' energy: -175.821 flat angles P-C4'-P energy: -105.475 tors. eta vs tors. theta energy: -213.619 Dist. restrs. and SS energy: 57.933 (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: 4 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -2096.795569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.795569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.599026 (E_RNA) where: Base-Base interactions energy: -1444.965 where: short stacking energy: -603.920 Base-Backbone interact. energy: -2.267 local terms energy: -716.367619 where: bonds (distance) C4'-P energy: -131.860 bonds (distance) P-C4' energy: -150.600 flat angles C4'-P-C4' energy: -148.301 flat angles P-C4'-P energy: -101.736 tors. eta vs tors. theta energy: -183.870 Dist. restrs. and SS energy: 66.803 (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: 10 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -2182.783332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.783332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.078487 (E_RNA) where: Base-Base interactions energy: -1563.700 where: short stacking energy: -654.877 Base-Backbone interact. energy: 3.962 local terms energy: -678.340537 where: bonds (distance) C4'-P energy: -127.257 bonds (distance) P-C4' energy: -125.104 flat angles C4'-P-C4' energy: -153.558 flat angles P-C4'-P energy: -91.987 tors. eta vs tors. theta energy: -180.433 Dist. restrs. and SS energy: 55.295 (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: 32 Temperature: 1.250000 Total energy: -2039.583195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.583195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.635010 (E_RNA) where: Base-Base interactions energy: -1436.491 where: short stacking energy: -623.302 Base-Backbone interact. energy: 2.237 local terms energy: -669.381853 where: bonds (distance) C4'-P energy: -127.299 bonds (distance) P-C4' energy: -135.654 flat angles C4'-P-C4' energy: -137.409 flat angles P-C4'-P energy: -88.869 tors. eta vs tors. theta energy: -180.150 Dist. restrs. and SS energy: 64.052 (S_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: 32 Temperature: 1.300000 Total energy: -2061.762022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.762022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.463780 (E_RNA) where: Base-Base interactions energy: -1454.038 where: short stacking energy: -611.340 Base-Backbone interact. energy: -0.336 local terms energy: -664.089142 where: bonds (distance) C4'-P energy: -128.159 bonds (distance) P-C4' energy: -150.167 flat angles C4'-P-C4' energy: -132.184 flat angles P-C4'-P energy: -85.032 tors. eta vs tors. theta energy: -168.548 Dist. restrs. and SS energy: 56.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -1759.661090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.661090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.549947 (E_RNA) where: Base-Base interactions energy: -1240.373 where: short stacking energy: -533.568 Base-Backbone interact. energy: 6.515 local terms energy: -593.691386 where: bonds (distance) C4'-P energy: -122.926 bonds (distance) P-C4' energy: -133.244 flat angles C4'-P-C4' energy: -131.695 flat angles P-C4'-P energy: -82.765 tors. eta vs tors. theta energy: -123.061 Dist. restrs. and SS energy: 67.889 (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: 9 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -2725.585019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2725.585019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2774.898944 (E_RNA) where: Base-Base interactions energy: -1916.127 where: short stacking energy: -823.044 Base-Backbone interact. energy: -0.531 local terms energy: -858.241043 where: bonds (distance) C4'-P energy: -153.780 bonds (distance) P-C4' energy: -159.962 flat angles C4'-P-C4' energy: -188.718 flat angles P-C4'-P energy: -118.275 tors. eta vs tors. theta energy: -237.507 Dist. restrs. and SS energy: 49.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -2670.984950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2670.984950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2723.427747 (E_RNA) where: Base-Base interactions energy: -1885.394 where: short stacking energy: -794.964 Base-Backbone interact. energy: -5.126 local terms energy: -832.907697 where: bonds (distance) C4'-P energy: -148.208 bonds (distance) P-C4' energy: -163.414 flat angles C4'-P-C4' energy: -169.088 flat angles P-C4'-P energy: -112.236 tors. eta vs tors. theta energy: -239.962 Dist. restrs. and SS energy: 52.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -2487.198622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2487.198622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2538.401757 (E_RNA) where: Base-Base interactions energy: -1731.842 where: short stacking energy: -738.065 Base-Backbone interact. energy: -3.867 local terms energy: -802.692702 where: bonds (distance) C4'-P energy: -143.248 bonds (distance) P-C4' energy: -162.682 flat angles C4'-P-C4' energy: -165.048 flat angles P-C4'-P energy: -111.742 tors. eta vs tors. theta energy: -219.973 Dist. restrs. and SS energy: 51.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -2419.124685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2419.124685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2468.897985 (E_RNA) where: Base-Base interactions energy: -1701.955 where: short stacking energy: -743.122 Base-Backbone interact. energy: -0.781 local terms energy: -766.161807 where: bonds (distance) C4'-P energy: -143.901 bonds (distance) P-C4' energy: -154.780 flat angles C4'-P-C4' energy: -154.686 flat angles P-C4'-P energy: -101.910 tors. eta vs tors. theta energy: -210.885 Dist. restrs. and SS energy: 49.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -2365.905356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2365.905356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2408.910413 (E_RNA) where: Base-Base interactions energy: -1657.457 where: short stacking energy: -715.767 Base-Backbone interact. energy: -1.163 local terms energy: -750.290659 where: bonds (distance) C4'-P energy: -153.739 bonds (distance) P-C4' energy: -134.448 flat angles C4'-P-C4' energy: -154.509 flat angles P-C4'-P energy: -111.875 tors. eta vs tors. theta energy: -195.720 Dist. restrs. and SS energy: 43.005 (S_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: 33 Temperature: 1.150000 Total energy: -2257.967186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.967186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.427856 (E_RNA) where: Base-Base interactions energy: -1586.999 where: short stacking energy: -703.312 Base-Backbone interact. energy: -2.298 local terms energy: -717.130816 where: bonds (distance) C4'-P energy: -126.635 bonds (distance) P-C4' energy: -140.369 flat angles C4'-P-C4' energy: -136.644 flat angles P-C4'-P energy: -111.644 tors. eta vs tors. theta energy: -201.839 Dist. restrs. and SS energy: 48.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -1981.953053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.953053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.167529 (E_RNA) where: Base-Base interactions energy: -1408.001 where: short stacking energy: -597.333 Base-Backbone interact. energy: -2.064 local terms energy: -631.102327 where: bonds (distance) C4'-P energy: -112.841 bonds (distance) P-C4' energy: -146.188 flat angles C4'-P-C4' energy: -142.357 flat angles P-C4'-P energy: -89.175 tors. eta vs tors. theta energy: -140.541 Dist. restrs. and SS energy: 59.214 (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: 33 Temperature: 1.250000 Total energy: -2038.609909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.609909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.721404 (E_RNA) where: Base-Base interactions energy: -1427.265 where: short stacking energy: -592.207 Base-Backbone interact. energy: 5.443 local terms energy: -670.898756 where: bonds (distance) C4'-P energy: -122.208 bonds (distance) P-C4' energy: -135.257 flat angles C4'-P-C4' energy: -149.855 flat angles P-C4'-P energy: -98.968 tors. eta vs tors. theta energy: -164.611 Dist. restrs. and SS energy: 54.111 (S_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: 33 Temperature: 1.300000 Total energy: -2039.896071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.896071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.125835 (E_RNA) where: Base-Base interactions energy: -1412.352 where: short stacking energy: -603.653 Base-Backbone interact. energy: 2.522 local terms energy: -698.295632 where: bonds (distance) C4'-P energy: -121.534 bonds (distance) P-C4' energy: -142.861 flat angles C4'-P-C4' energy: -157.294 flat angles P-C4'-P energy: -95.456 tors. eta vs tors. theta energy: -181.151 Dist. restrs. and SS energy: 68.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -1818.002143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.002143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.189870 (E_RNA) where: Base-Base interactions energy: -1299.921 where: short stacking energy: -537.533 Base-Backbone interact. energy: -1.939 local terms energy: -580.329397 where: bonds (distance) C4'-P energy: -106.931 bonds (distance) P-C4' energy: -114.371 flat angles C4'-P-C4' energy: -134.114 flat angles P-C4'-P energy: -87.024 tors. eta vs tors. theta energy: -137.890 Dist. restrs. and SS energy: 64.188 (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: 9 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -2709.067622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2709.067622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2760.760220 (E_RNA) where: Base-Base interactions energy: -1898.461 where: short stacking energy: -813.180 Base-Backbone interact. energy: 0.946 local terms energy: -863.245862 where: bonds (distance) C4'-P energy: -164.662 bonds (distance) P-C4' energy: -156.910 flat angles C4'-P-C4' energy: -183.880 flat angles P-C4'-P energy: -117.167 tors. eta vs tors. theta energy: -240.626 Dist. restrs. and SS energy: 51.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -2633.698707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2633.698707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2686.522353 (E_RNA) where: Base-Base interactions energy: -1816.912 where: short stacking energy: -789.246 Base-Backbone interact. energy: -3.981 local terms energy: -865.628871 where: bonds (distance) C4'-P energy: -169.953 bonds (distance) P-C4' energy: -148.112 flat angles C4'-P-C4' energy: -175.673 flat angles P-C4'-P energy: -129.435 tors. eta vs tors. theta energy: -242.456 Dist. restrs. and SS energy: 52.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -2535.730897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2535.730897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2585.336517 (E_RNA) where: Base-Base interactions energy: -1786.112 where: short stacking energy: -750.034 Base-Backbone interact. energy: 1.095 local terms energy: -800.319595 where: bonds (distance) C4'-P energy: -135.578 bonds (distance) P-C4' energy: -157.347 flat angles C4'-P-C4' energy: -174.344 flat angles P-C4'-P energy: -123.607 tors. eta vs tors. theta energy: -209.443 Dist. restrs. and SS energy: 49.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -2383.632957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.632957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.360908 (E_RNA) where: Base-Base interactions energy: -1614.550 where: short stacking energy: -685.008 Base-Backbone interact. energy: -2.169 local terms energy: -816.642332 where: bonds (distance) C4'-P energy: -161.610 bonds (distance) P-C4' energy: -161.895 flat angles C4'-P-C4' energy: -178.091 flat angles P-C4'-P energy: -118.863 tors. eta vs tors. theta energy: -196.184 Dist. restrs. and SS energy: 49.728 (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: 10 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -2313.043775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.043775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2366.076040 (E_RNA) where: Base-Base interactions energy: -1626.806 where: short stacking energy: -689.490 Base-Backbone interact. energy: 1.652 local terms energy: -740.921538 where: bonds (distance) C4'-P energy: -145.783 bonds (distance) P-C4' energy: -144.145 flat angles C4'-P-C4' energy: -167.569 flat angles P-C4'-P energy: -79.705 tors. eta vs tors. theta energy: -203.719 Dist. restrs. and SS energy: 53.032 (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: 2 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -2296.891100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2296.891100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2345.829103 (E_RNA) where: Base-Base interactions energy: -1615.512 where: short stacking energy: -712.746 Base-Backbone interact. energy: -2.164 local terms energy: -728.152649 where: bonds (distance) C4'-P energy: -139.678 bonds (distance) P-C4' energy: -141.140 flat angles C4'-P-C4' energy: -156.954 flat angles P-C4'-P energy: -104.439 tors. eta vs tors. theta energy: -185.942 Dist. restrs. and SS energy: 48.938 (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: 34 Temperature: 1.200000 Total energy: -2149.106487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.106487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.394409 (E_RNA) where: Base-Base interactions energy: -1482.048 where: short stacking energy: -624.633 Base-Backbone interact. energy: -0.940 local terms energy: -732.405617 where: bonds (distance) C4'-P energy: -138.074 bonds (distance) P-C4' energy: -156.077 flat angles C4'-P-C4' energy: -156.698 flat angles P-C4'-P energy: -99.418 tors. eta vs tors. theta energy: -182.139 Dist. restrs. and SS energy: 66.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -1974.939946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.939946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.544926 (E_RNA) where: Base-Base interactions energy: -1385.161 where: short stacking energy: -589.063 Base-Backbone interact. energy: -1.782 local terms energy: -656.601281 where: bonds (distance) C4'-P energy: -111.616 bonds (distance) P-C4' energy: -149.591 flat angles C4'-P-C4' energy: -143.370 flat angles P-C4'-P energy: -104.228 tors. eta vs tors. theta energy: -147.798 Dist. restrs. and SS energy: 68.605 (S_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: 34 Temperature: 1.300000 Total energy: -1973.748533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.748533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.300831 (E_RNA) where: Base-Base interactions energy: -1405.734 where: short stacking energy: -592.367 Base-Backbone interact. energy: -2.741 local terms energy: -622.825847 where: bonds (distance) C4'-P energy: -105.758 bonds (distance) P-C4' energy: -134.346 flat angles C4'-P-C4' energy: -132.972 flat angles P-C4'-P energy: -92.874 tors. eta vs tors. theta energy: -156.875 Dist. restrs. and SS energy: 57.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -1868.557270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.557270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.257041 (E_RNA) where: Base-Base interactions energy: -1337.021 where: short stacking energy: -555.672 Base-Backbone interact. energy: 1.285 local terms energy: -599.520963 where: bonds (distance) C4'-P energy: -110.076 bonds (distance) P-C4' energy: -132.259 flat angles C4'-P-C4' energy: -140.161 flat angles P-C4'-P energy: -75.485 tors. eta vs tors. theta energy: -141.539 Dist. restrs. and SS energy: 66.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -2721.267256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2721.267256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2773.878853 (E_RNA) where: Base-Base interactions energy: -1887.516 where: short stacking energy: -822.722 Base-Backbone interact. energy: -3.545 local terms energy: -882.817790 where: bonds (distance) C4'-P energy: -163.431 bonds (distance) P-C4' energy: -170.055 flat angles C4'-P-C4' energy: -183.097 flat angles P-C4'-P energy: -123.002 tors. eta vs tors. theta energy: -243.233 Dist. restrs. and SS energy: 52.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -2679.151210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2679.151210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2735.094255 (E_RNA) where: Base-Base interactions energy: -1864.529 where: short stacking energy: -830.709 Base-Backbone interact. energy: -3.052 local terms energy: -867.513618 where: bonds (distance) C4'-P energy: -162.656 bonds (distance) P-C4' energy: -149.328 flat angles C4'-P-C4' energy: -182.765 flat angles P-C4'-P energy: -118.252 tors. eta vs tors. theta energy: -254.514 Dist. restrs. and SS energy: 55.943 (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: 1 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -2515.247350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2515.247350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2567.317748 (E_RNA) where: Base-Base interactions energy: -1742.664 where: short stacking energy: -749.369 Base-Backbone interact. energy: -1.969 local terms energy: -822.685142 where: bonds (distance) C4'-P energy: -151.516 bonds (distance) P-C4' energy: -147.909 flat angles C4'-P-C4' energy: -171.593 flat angles P-C4'-P energy: -121.394 tors. eta vs tors. theta energy: -230.272 Dist. restrs. and SS energy: 52.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -2391.272663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2391.272663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2444.377047 (E_RNA) where: Base-Base interactions energy: -1672.663 where: short stacking energy: -689.982 Base-Backbone interact. energy: -1.315 local terms energy: -770.398701 where: bonds (distance) C4'-P energy: -139.579 bonds (distance) P-C4' energy: -126.132 flat angles C4'-P-C4' energy: -170.561 flat angles P-C4'-P energy: -117.539 tors. eta vs tors. theta energy: -216.588 Dist. restrs. and SS energy: 53.104 (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: 10 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -2344.369753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2344.369753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2396.843281 (E_RNA) where: Base-Base interactions energy: -1618.415 where: short stacking energy: -689.937 Base-Backbone interact. energy: -1.728 local terms energy: -776.700675 where: bonds (distance) C4'-P energy: -136.651 bonds (distance) P-C4' energy: -137.990 flat angles C4'-P-C4' energy: -171.583 flat angles P-C4'-P energy: -114.005 tors. eta vs tors. theta energy: -216.471 Dist. restrs. and SS energy: 52.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -2254.942834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.942834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.424351 (E_RNA) where: Base-Base interactions energy: -1593.022 where: short stacking energy: -668.245 Base-Backbone interact. energy: 0.726 local terms energy: -714.128819 where: bonds (distance) C4'-P energy: -126.556 bonds (distance) P-C4' energy: -139.658 flat angles C4'-P-C4' energy: -154.982 flat angles P-C4'-P energy: -90.868 tors. eta vs tors. theta energy: -202.065 Dist. restrs. and SS energy: 51.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -2142.509683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.509683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.810707 (E_RNA) where: Base-Base interactions energy: -1488.749 where: short stacking energy: -604.480 Base-Backbone interact. energy: -1.102 local terms energy: -713.959750 where: bonds (distance) C4'-P energy: -128.167 bonds (distance) P-C4' energy: -151.805 flat angles C4'-P-C4' energy: -155.012 flat angles P-C4'-P energy: -99.043 tors. eta vs tors. theta energy: -179.933 Dist. restrs. and SS energy: 61.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -1970.869118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.869118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.440281 (E_RNA) where: Base-Base interactions energy: -1384.715 where: short stacking energy: -562.169 Base-Backbone interact. energy: -4.734 local terms energy: -642.991001 where: bonds (distance) C4'-P energy: -135.513 bonds (distance) P-C4' energy: -140.941 flat angles C4'-P-C4' energy: -122.512 flat angles P-C4'-P energy: -91.770 tors. eta vs tors. theta energy: -152.255 Dist. restrs. and SS energy: 61.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -1962.118931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.118931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.878088 (E_RNA) where: Base-Base interactions energy: -1365.139 where: short stacking energy: -557.412 Base-Backbone interact. energy: -3.755 local terms energy: -647.984127 where: bonds (distance) C4'-P energy: -128.455 bonds (distance) P-C4' energy: -135.454 flat angles C4'-P-C4' energy: -143.471 flat angles P-C4'-P energy: -77.700 tors. eta vs tors. theta energy: -162.905 Dist. restrs. and SS energy: 54.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -1889.777240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.777240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.533671 (E_RNA) where: Base-Base interactions energy: -1335.199 where: short stacking energy: -544.773 Base-Backbone interact. energy: -3.486 local terms energy: -616.848910 where: bonds (distance) C4'-P energy: -97.813 bonds (distance) P-C4' energy: -129.498 flat angles C4'-P-C4' energy: -149.731 flat angles P-C4'-P energy: -90.416 tors. eta vs tors. theta energy: -149.390 Dist. restrs. and SS energy: 65.756 (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: 9 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -2705.184999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2705.184999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2759.853979 (E_RNA) where: Base-Base interactions energy: -1888.004 where: short stacking energy: -817.010 Base-Backbone interact. energy: 2.605 local terms energy: -874.454954 where: bonds (distance) C4'-P energy: -155.110 bonds (distance) P-C4' energy: -162.667 flat angles C4'-P-C4' energy: -192.014 flat angles P-C4'-P energy: -126.375 tors. eta vs tors. theta energy: -238.289 Dist. restrs. and SS energy: 54.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -2673.191147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2673.191147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2728.592493 (E_RNA) where: Base-Base interactions energy: -1882.038 where: short stacking energy: -811.767 Base-Backbone interact. energy: -2.116 local terms energy: -844.438941 where: bonds (distance) C4'-P energy: -158.890 bonds (distance) P-C4' energy: -166.419 flat angles C4'-P-C4' energy: -172.844 flat angles P-C4'-P energy: -108.432 tors. eta vs tors. theta energy: -237.853 Dist. restrs. and SS energy: 55.401 (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: 1 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -2527.618254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2527.618254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2576.665192 (E_RNA) where: Base-Base interactions energy: -1761.428 where: short stacking energy: -746.494 Base-Backbone interact. energy: -4.356 local terms energy: -810.881145 where: bonds (distance) C4'-P energy: -149.342 bonds (distance) P-C4' energy: -158.560 flat angles C4'-P-C4' energy: -172.213 flat angles P-C4'-P energy: -109.687 tors. eta vs tors. theta energy: -221.079 Dist. restrs. and SS energy: 49.047 (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: 6 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -2463.429966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2463.429966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2513.900544 (E_RNA) where: Base-Base interactions energy: -1705.420 where: short stacking energy: -737.986 Base-Backbone interact. energy: -1.022 local terms energy: -807.457957 where: bonds (distance) C4'-P energy: -136.972 bonds (distance) P-C4' energy: -161.749 flat angles C4'-P-C4' energy: -179.508 flat angles P-C4'-P energy: -112.931 tors. eta vs tors. theta energy: -216.298 Dist. restrs. and SS energy: 50.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -2383.273294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.273294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.958057 (E_RNA) where: Base-Base interactions energy: -1671.383 where: short stacking energy: -705.881 Base-Backbone interact. energy: -3.747 local terms energy: -758.827623 where: bonds (distance) C4'-P energy: -145.587 bonds (distance) P-C4' energy: -137.866 flat angles C4'-P-C4' energy: -174.670 flat angles P-C4'-P energy: -98.766 tors. eta vs tors. theta energy: -201.938 Dist. restrs. and SS energy: 50.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -2242.509841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.509841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.283166 (E_RNA) where: Base-Base interactions energy: -1571.374 where: short stacking energy: -650.050 Base-Backbone interact. energy: -0.550 local terms energy: -719.359685 where: bonds (distance) C4'-P energy: -145.396 bonds (distance) P-C4' energy: -147.956 flat angles C4'-P-C4' energy: -129.492 flat angles P-C4'-P energy: -106.106 tors. eta vs tors. theta energy: -190.409 Dist. restrs. and SS energy: 48.773 (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: 7 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -2137.936624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.936624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.324348 (E_RNA) where: Base-Base interactions energy: -1525.168 where: short stacking energy: -635.036 Base-Backbone interact. energy: -1.031 local terms energy: -682.124863 where: bonds (distance) C4'-P energy: -118.275 bonds (distance) P-C4' energy: -146.958 flat angles C4'-P-C4' energy: -147.160 flat angles P-C4'-P energy: -83.912 tors. eta vs tors. theta energy: -185.820 Dist. restrs. and SS energy: 70.388 (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: 4 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -1995.545493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.545493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.713357 (E_RNA) where: Base-Base interactions energy: -1389.219 where: short stacking energy: -584.822 Base-Backbone interact. energy: 1.348 local terms energy: -668.842653 where: bonds (distance) C4'-P energy: -148.076 bonds (distance) P-C4' energy: -132.503 flat angles C4'-P-C4' energy: -131.433 flat angles P-C4'-P energy: -99.529 tors. eta vs tors. theta energy: -157.302 Dist. restrs. and SS energy: 61.168 (S_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: 36 Temperature: 1.300000 Total energy: -1928.802976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.802976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.693408 (E_RNA) where: Base-Base interactions energy: -1352.434 where: short stacking energy: -560.673 Base-Backbone interact. energy: 1.451 local terms energy: -647.710043 where: bonds (distance) C4'-P energy: -115.932 bonds (distance) P-C4' energy: -130.437 flat angles C4'-P-C4' energy: -143.447 flat angles P-C4'-P energy: -92.195 tors. eta vs tors. theta energy: -165.699 Dist. restrs. and SS energy: 69.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -1830.421772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.421772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.344275 (E_RNA) where: Base-Base interactions energy: -1273.226 where: short stacking energy: -530.297 Base-Backbone interact. energy: 0.805 local terms energy: -615.923408 where: bonds (distance) C4'-P energy: -117.794 bonds (distance) P-C4' energy: -145.376 flat angles C4'-P-C4' energy: -143.366 flat angles P-C4'-P energy: -60.342 tors. eta vs tors. theta energy: -149.046 Dist. restrs. and SS energy: 57.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -2695.819794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2695.819794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2749.374968 (E_RNA) where: Base-Base interactions energy: -1850.710 where: short stacking energy: -821.361 Base-Backbone interact. energy: -1.987 local terms energy: -896.678389 where: bonds (distance) C4'-P energy: -162.917 bonds (distance) P-C4' energy: -158.261 flat angles C4'-P-C4' energy: -190.937 flat angles P-C4'-P energy: -139.977 tors. eta vs tors. theta energy: -244.587 Dist. restrs. and SS energy: 53.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -2630.905066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2630.905066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2683.526580 (E_RNA) where: Base-Base interactions energy: -1836.492 where: short stacking energy: -794.091 Base-Backbone interact. energy: -0.948 local terms energy: -846.086460 where: bonds (distance) C4'-P energy: -147.279 bonds (distance) P-C4' energy: -151.138 flat angles C4'-P-C4' energy: -184.242 flat angles P-C4'-P energy: -126.058 tors. eta vs tors. theta energy: -237.369 Dist. restrs. and SS energy: 52.622 (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: 1 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -2510.657937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2510.657937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2563.724656 (E_RNA) where: Base-Base interactions energy: -1732.653 where: short stacking energy: -752.897 Base-Backbone interact. energy: -4.894 local terms energy: -826.177020 where: bonds (distance) C4'-P energy: -143.047 bonds (distance) P-C4' energy: -163.795 flat angles C4'-P-C4' energy: -177.815 flat angles P-C4'-P energy: -129.388 tors. eta vs tors. theta energy: -212.133 Dist. restrs. and SS energy: 53.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -2413.084542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.084542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2464.476315 (E_RNA) where: Base-Base interactions energy: -1711.304 where: short stacking energy: -750.620 Base-Backbone interact. energy: -3.405 local terms energy: -749.767065 where: bonds (distance) C4'-P energy: -123.815 bonds (distance) P-C4' energy: -122.794 flat angles C4'-P-C4' energy: -172.589 flat angles P-C4'-P energy: -112.494 tors. eta vs tors. theta energy: -218.076 Dist. restrs. and SS energy: 51.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -2377.872707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2377.872707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2435.699283 (E_RNA) where: Base-Base interactions energy: -1700.550 where: short stacking energy: -731.101 Base-Backbone interact. energy: -2.661 local terms energy: -732.488077 where: bonds (distance) C4'-P energy: -135.139 bonds (distance) P-C4' energy: -110.930 flat angles C4'-P-C4' energy: -166.853 flat angles P-C4'-P energy: -109.650 tors. eta vs tors. theta energy: -209.916 Dist. restrs. and SS energy: 57.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -2270.907524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.907524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2317.528848 (E_RNA) where: Base-Base interactions energy: -1573.259 where: short stacking energy: -676.382 Base-Backbone interact. energy: 0.217 local terms energy: -744.487446 where: bonds (distance) C4'-P energy: -129.653 bonds (distance) P-C4' energy: -155.881 flat angles C4'-P-C4' energy: -169.736 flat angles P-C4'-P energy: -102.332 tors. eta vs tors. theta energy: -186.886 Dist. restrs. and SS energy: 46.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -2124.812565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.812565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.110486 (E_RNA) where: Base-Base interactions energy: -1509.373 where: short stacking energy: -651.670 Base-Backbone interact. energy: 0.829 local terms energy: -679.567170 where: bonds (distance) C4'-P energy: -123.770 bonds (distance) P-C4' energy: -118.353 flat angles C4'-P-C4' energy: -151.376 flat angles P-C4'-P energy: -88.259 tors. eta vs tors. theta energy: -197.808 Dist. restrs. and SS energy: 63.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -1956.332647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.332647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.995922 (E_RNA) where: Base-Base interactions energy: -1410.393 where: short stacking energy: -602.054 Base-Backbone interact. energy: -1.771 local terms energy: -604.831625 where: bonds (distance) C4'-P energy: -92.449 bonds (distance) P-C4' energy: -105.864 flat angles C4'-P-C4' energy: -158.864 flat angles P-C4'-P energy: -82.692 tors. eta vs tors. theta energy: -164.963 Dist. restrs. and SS energy: 60.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -1901.899959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.899959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.879567 (E_RNA) where: Base-Base interactions energy: -1318.819 where: short stacking energy: -521.502 Base-Backbone interact. energy: -2.375 local terms energy: -640.685916 where: bonds (distance) C4'-P energy: -119.538 bonds (distance) P-C4' energy: -141.184 flat angles C4'-P-C4' energy: -144.381 flat angles P-C4'-P energy: -96.671 tors. eta vs tors. theta energy: -138.912 Dist. restrs. and SS energy: 59.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -1826.246886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.246886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.443036 (E_RNA) where: Base-Base interactions energy: -1302.115 where: short stacking energy: -513.405 Base-Backbone interact. energy: -3.291 local terms energy: -583.037691 where: bonds (distance) C4'-P energy: -119.928 bonds (distance) P-C4' energy: -130.165 flat angles C4'-P-C4' energy: -122.926 flat angles P-C4'-P energy: -71.278 tors. eta vs tors. theta energy: -138.741 Dist. restrs. and SS energy: 62.196 (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: 38 Temperature: 0.900000 Total energy: -2714.512183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2714.512183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2762.122970 (E_RNA) where: Base-Base interactions energy: -1912.016 where: short stacking energy: -799.325 Base-Backbone interact. energy: -1.893 local terms energy: -848.213673 where: bonds (distance) C4'-P energy: -163.210 bonds (distance) P-C4' energy: -149.914 flat angles C4'-P-C4' energy: -190.544 flat angles P-C4'-P energy: -120.382 tors. eta vs tors. theta energy: -224.164 Dist. restrs. and SS energy: 47.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -2652.130660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2652.130660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2706.832228 (E_RNA) where: Base-Base interactions energy: -1853.009 where: short stacking energy: -810.510 Base-Backbone interact. energy: 3.676 local terms energy: -857.499958 where: bonds (distance) C4'-P energy: -167.156 bonds (distance) P-C4' energy: -154.580 flat angles C4'-P-C4' energy: -179.612 flat angles P-C4'-P energy: -125.389 tors. eta vs tors. theta energy: -230.762 Dist. restrs. and SS energy: 54.702 (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: 38 Temperature: 1.000000 Total energy: -2542.195674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2542.195674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2590.987645 (E_RNA) where: Base-Base interactions energy: -1763.462 where: short stacking energy: -753.495 Base-Backbone interact. energy: -0.462 local terms energy: -827.063064 where: bonds (distance) C4'-P energy: -136.155 bonds (distance) P-C4' energy: -170.483 flat angles C4'-P-C4' energy: -174.373 flat angles P-C4'-P energy: -118.581 tors. eta vs tors. theta energy: -227.470 Dist. restrs. and SS energy: 48.792 (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: 6 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -2445.437527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2445.437527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2499.542985 (E_RNA) where: Base-Base interactions energy: -1699.598 where: short stacking energy: -717.639 Base-Backbone interact. energy: 0.421 local terms energy: -800.365562 where: bonds (distance) C4'-P energy: -156.178 bonds (distance) P-C4' energy: -147.698 flat angles C4'-P-C4' energy: -181.253 flat angles P-C4'-P energy: -97.846 tors. eta vs tors. theta energy: -217.391 Dist. restrs. and SS energy: 54.105 (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: 10 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -2419.402370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2419.402370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2475.689855 (E_RNA) where: Base-Base interactions energy: -1664.089 where: short stacking energy: -717.432 Base-Backbone interact. energy: -0.551 local terms energy: -811.049635 where: bonds (distance) C4'-P energy: -155.003 bonds (distance) P-C4' energy: -149.067 flat angles C4'-P-C4' energy: -163.011 flat angles P-C4'-P energy: -110.148 tors. eta vs tors. theta energy: -233.821 Dist. restrs. and SS energy: 56.287 (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: 38 Temperature: 1.150000 Total energy: -2243.944898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.944898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.974650 (E_RNA) where: Base-Base interactions energy: -1573.091 where: short stacking energy: -671.116 Base-Backbone interact. energy: -0.583 local terms energy: -733.300255 where: bonds (distance) C4'-P energy: -118.994 bonds (distance) P-C4' energy: -154.419 flat angles C4'-P-C4' energy: -157.561 flat angles P-C4'-P energy: -110.313 tors. eta vs tors. theta energy: -192.013 Dist. restrs. and SS energy: 63.030 (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: 38 Temperature: 1.200000 Total energy: -2145.122266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.122266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.486060 (E_RNA) where: Base-Base interactions energy: -1554.570 where: short stacking energy: -663.255 Base-Backbone interact. energy: -1.361 local terms energy: -646.554849 where: bonds (distance) C4'-P energy: -129.408 bonds (distance) P-C4' energy: -108.291 flat angles C4'-P-C4' energy: -128.116 flat angles P-C4'-P energy: -85.928 tors. eta vs tors. theta energy: -194.812 Dist. restrs. and SS energy: 57.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -1982.075227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.075227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.056309 (E_RNA) where: Base-Base interactions energy: -1383.911 where: short stacking energy: -580.422 Base-Backbone interact. energy: 1.751 local terms energy: -656.895897 where: bonds (distance) C4'-P energy: -119.265 bonds (distance) P-C4' energy: -141.867 flat angles C4'-P-C4' energy: -153.910 flat angles P-C4'-P energy: -84.966 tors. eta vs tors. theta energy: -156.888 Dist. restrs. and SS energy: 56.981 (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: 5 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -1952.177947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.177947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.733900 (E_RNA) where: Base-Base interactions energy: -1369.601 where: short stacking energy: -580.484 Base-Backbone interact. energy: -0.168 local terms energy: -640.964354 where: bonds (distance) C4'-P energy: -133.005 bonds (distance) P-C4' energy: -134.013 flat angles C4'-P-C4' energy: -129.875 flat angles P-C4'-P energy: -70.715 tors. eta vs tors. theta energy: -173.356 Dist. restrs. and SS energy: 58.556 (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: 3 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -1797.156444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.156444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.956075 (E_RNA) where: Base-Base interactions energy: -1269.092 where: short stacking energy: -504.317 Base-Backbone interact. energy: 2.209 local terms energy: -587.073294 where: bonds (distance) C4'-P energy: -112.903 bonds (distance) P-C4' energy: -135.526 flat angles C4'-P-C4' energy: -117.386 flat angles P-C4'-P energy: -92.207 tors. eta vs tors. theta energy: -129.051 Dist. restrs. and SS energy: 56.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -2722.531020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2722.531020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2771.405624 (E_RNA) where: Base-Base interactions energy: -1897.053 where: short stacking energy: -832.331 Base-Backbone interact. energy: -1.154 local terms energy: -873.198880 where: bonds (distance) C4'-P energy: -155.109 bonds (distance) P-C4' energy: -164.599 flat angles C4'-P-C4' energy: -195.613 flat angles P-C4'-P energy: -123.851 tors. eta vs tors. theta energy: -234.027 Dist. restrs. and SS energy: 48.875 (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: 8 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -2628.161938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2628.161938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2681.148695 (E_RNA) where: Base-Base interactions energy: -1832.474 where: short stacking energy: -793.742 Base-Backbone interact. energy: -0.797 local terms energy: -847.877599 where: bonds (distance) C4'-P energy: -161.390 bonds (distance) P-C4' energy: -143.102 flat angles C4'-P-C4' energy: -177.338 flat angles P-C4'-P energy: -130.883 tors. eta vs tors. theta energy: -235.165 Dist. restrs. and SS energy: 52.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -2507.557156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2507.557156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2559.944778 (E_RNA) where: Base-Base interactions energy: -1756.620 where: short stacking energy: -725.221 Base-Backbone interact. energy: -3.153 local terms energy: -800.171914 where: bonds (distance) C4'-P energy: -156.657 bonds (distance) P-C4' energy: -140.623 flat angles C4'-P-C4' energy: -177.527 flat angles P-C4'-P energy: -104.960 tors. eta vs tors. theta energy: -220.405 Dist. restrs. and SS energy: 52.388 (S_DIST_RNA) chem. 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: -2437.046529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2437.046529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2488.735030 (E_RNA) where: Base-Base interactions energy: -1689.074 where: short stacking energy: -723.189 Base-Backbone interact. energy: 0.706 local terms energy: -800.367403 where: bonds (distance) C4'-P energy: -142.097 bonds (distance) P-C4' energy: -141.932 flat angles C4'-P-C4' energy: -173.853 flat angles P-C4'-P energy: -114.002 tors. eta vs tors. theta energy: -228.482 Dist. restrs. and SS energy: 51.689 (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: 10 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -2378.432549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2378.432549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2427.642973 (E_RNA) where: Base-Base interactions energy: -1659.342 where: short stacking energy: -718.152 Base-Backbone interact. energy: -1.252 local terms energy: -767.048398 where: bonds (distance) C4'-P energy: -138.575 bonds (distance) P-C4' energy: -164.343 flat angles C4'-P-C4' energy: -154.792 flat angles P-C4'-P energy: -99.085 tors. eta vs tors. theta energy: -210.254 Dist. restrs. and SS energy: 49.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -2296.184063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2296.184063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2358.993932 (E_RNA) where: Base-Base interactions energy: -1584.671 where: short stacking energy: -682.703 Base-Backbone interact. energy: 2.389 local terms energy: -776.711073 where: bonds (distance) C4'-P energy: -152.103 bonds (distance) P-C4' energy: -136.501 flat angles C4'-P-C4' energy: -166.432 flat angles P-C4'-P energy: -99.419 tors. eta vs tors. theta energy: -222.255 Dist. restrs. and SS energy: 62.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -2164.869594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.869594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.160778 (E_RNA) where: Base-Base interactions energy: -1494.248 where: short stacking energy: -609.658 Base-Backbone interact. energy: -1.947 local terms energy: -726.965092 where: bonds (distance) C4'-P energy: -150.294 bonds (distance) P-C4' energy: -136.663 flat angles C4'-P-C4' energy: -155.206 flat angles P-C4'-P energy: -107.340 tors. eta vs tors. theta energy: -177.461 Dist. restrs. and SS energy: 58.291 (S_DIST_RNA) chem. 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: -2064.724647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.724647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.079402 (E_RNA) where: Base-Base interactions energy: -1448.392 where: short stacking energy: -576.718 Base-Backbone interact. energy: -0.410 local terms energy: -670.277373 where: bonds (distance) C4'-P energy: -126.292 bonds (distance) P-C4' energy: -134.803 flat angles C4'-P-C4' energy: -147.705 flat angles P-C4'-P energy: -97.249 tors. eta vs tors. theta energy: -164.228 Dist. restrs. and SS energy: 54.355 (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: 39 Temperature: 1.300000 Total energy: -1857.544961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.544961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.760483 (E_RNA) where: Base-Base interactions energy: -1261.376 where: short stacking energy: -535.040 Base-Backbone interact. energy: 9.618 local terms energy: -670.002475 where: bonds (distance) C4'-P energy: -136.139 bonds (distance) P-C4' energy: -152.247 flat angles C4'-P-C4' energy: -141.952 flat angles P-C4'-P energy: -68.490 tors. eta vs tors. theta energy: -171.175 Dist. restrs. and SS energy: 64.216 (S_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: 39 Temperature: 1.350000 Total energy: -1823.337280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.337280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.937642 (E_RNA) where: Base-Base interactions energy: -1328.193 where: short stacking energy: -562.429 Base-Backbone interact. energy: -2.357 local terms energy: -575.387407 where: bonds (distance) C4'-P energy: -136.679 bonds (distance) P-C4' energy: -124.162 flat angles C4'-P-C4' energy: -107.760 flat angles P-C4'-P energy: -65.842 tors. eta vs tors. theta energy: -140.945 Dist. restrs. and SS energy: 82.600 (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: 40 Temperature: 0.900000 Total energy: -2726.577774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2726.577774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2776.863591 (E_RNA) where: Base-Base interactions energy: -1902.535 where: short stacking energy: -812.603 Base-Backbone interact. energy: -1.097 local terms energy: -873.231218 where: bonds (distance) C4'-P energy: -151.602 bonds (distance) P-C4' energy: -176.545 flat angles C4'-P-C4' energy: -183.293 flat angles P-C4'-P energy: -127.755 tors. eta vs tors. theta energy: -234.036 Dist. restrs. and SS energy: 50.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -2626.930865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2626.930865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2676.429089 (E_RNA) where: Base-Base interactions energy: -1853.125 where: short stacking energy: -799.242 Base-Backbone interact. energy: 3.717 local terms energy: -827.020236 where: bonds (distance) C4'-P energy: -154.891 bonds (distance) P-C4' energy: -158.047 flat angles C4'-P-C4' energy: -173.882 flat angles P-C4'-P energy: -121.033 tors. eta vs tors. theta energy: -219.167 Dist. restrs. and SS energy: 49.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -2517.173786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2517.173786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2575.866798 (E_RNA) where: Base-Base interactions energy: -1751.580 where: short stacking energy: -751.722 Base-Backbone interact. energy: -2.880 local terms energy: -821.406719 where: bonds (distance) C4'-P energy: -135.922 bonds (distance) P-C4' energy: -153.251 flat angles C4'-P-C4' energy: -178.130 flat angles P-C4'-P energy: -128.542 tors. eta vs tors. theta energy: -225.562 Dist. restrs. and SS energy: 58.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -2485.213079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2485.213079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2545.285090 (E_RNA) where: Base-Base interactions energy: -1767.683 where: short stacking energy: -764.571 Base-Backbone interact. energy: -1.876 local terms energy: -775.726392 where: bonds (distance) C4'-P energy: -128.601 bonds (distance) P-C4' energy: -130.822 flat angles C4'-P-C4' energy: -170.598 flat angles P-C4'-P energy: -122.735 tors. eta vs tors. theta energy: -222.970 Dist. restrs. and SS energy: 60.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -2398.575100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2398.575100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2454.089929 (E_RNA) where: Base-Base interactions energy: -1681.556 where: short stacking energy: -727.817 Base-Backbone interact. energy: -4.340 local terms energy: -768.194140 where: bonds (distance) C4'-P energy: -114.972 bonds (distance) P-C4' energy: -150.556 flat angles C4'-P-C4' energy: -174.837 flat angles P-C4'-P energy: -102.017 tors. eta vs tors. theta energy: -225.813 Dist. restrs. and SS energy: 55.515 (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: 10 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -2347.635521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2347.635521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2402.869874 (E_RNA) where: Base-Base interactions energy: -1662.596 where: short stacking energy: -718.486 Base-Backbone interact. energy: 6.706 local terms energy: -746.979950 where: bonds (distance) C4'-P energy: -140.025 bonds (distance) P-C4' energy: -135.140 flat angles C4'-P-C4' energy: -161.189 flat angles P-C4'-P energy: -102.033 tors. eta vs tors. theta energy: -208.593 Dist. restrs. and SS energy: 55.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -2109.091506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.091506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.859786 (E_RNA) where: Base-Base interactions energy: -1466.454 where: short stacking energy: -607.781 Base-Backbone interact. energy: -2.132 local terms energy: -708.274429 where: bonds (distance) C4'-P energy: -122.507 bonds (distance) P-C4' energy: -137.951 flat angles C4'-P-C4' energy: -159.131 flat angles P-C4'-P energy: -99.368 tors. eta vs tors. theta energy: -189.317 Dist. restrs. and SS energy: 67.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -2114.531444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.531444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.684929 (E_RNA) where: Base-Base interactions energy: -1486.525 where: short stacking energy: -636.495 Base-Backbone interact. energy: -1.596 local terms energy: -692.563747 where: bonds (distance) C4'-P energy: -133.531 bonds (distance) P-C4' energy: -136.057 flat angles C4'-P-C4' energy: -144.494 flat angles P-C4'-P energy: -92.709 tors. eta vs tors. theta energy: -185.772 Dist. restrs. and SS energy: 66.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -1868.958094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.958094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.348451 (E_RNA) where: Base-Base interactions energy: -1302.780 where: short stacking energy: -534.209 Base-Backbone interact. energy: -0.999 local terms energy: -623.569000 where: bonds (distance) C4'-P energy: -109.779 bonds (distance) P-C4' energy: -138.433 flat angles C4'-P-C4' energy: -131.524 flat angles P-C4'-P energy: -98.350 tors. eta vs tors. theta energy: -145.484 Dist. restrs. and SS energy: 58.390 (S_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: 40 Temperature: 1.350000 Total energy: -1753.394864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.394864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1820.854323 (E_RNA) where: Base-Base interactions energy: -1224.940 where: short stacking energy: -521.536 Base-Backbone interact. energy: -3.101 local terms energy: -592.813393 where: bonds (distance) C4'-P energy: -116.498 bonds (distance) P-C4' energy: -117.999 flat angles C4'-P-C4' energy: -144.526 flat angles P-C4'-P energy: -72.892 tors. eta vs tors. theta energy: -140.899 Dist. restrs. and SS energy: 67.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -2709.231695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2709.231695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2762.313804 (E_RNA) where: Base-Base interactions energy: -1899.540 where: short stacking energy: -819.480 Base-Backbone interact. energy: 3.402 local terms energy: -866.175068 where: bonds (distance) C4'-P energy: -150.824 bonds (distance) P-C4' energy: -161.514 flat angles C4'-P-C4' energy: -183.442 flat angles P-C4'-P energy: -135.421 tors. eta vs tors. theta energy: -234.974 Dist. restrs. and SS energy: 53.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -2670.920514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2670.920514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2726.899031 (E_RNA) where: Base-Base interactions energy: -1867.450 where: short stacking energy: -814.271 Base-Backbone interact. energy: -3.601 local terms energy: -855.847550 where: bonds (distance) C4'-P energy: -148.452 bonds (distance) P-C4' energy: -155.252 flat angles C4'-P-C4' energy: -188.696 flat angles P-C4'-P energy: -120.155 tors. eta vs tors. theta energy: -243.293 Dist. restrs. and SS energy: 55.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -2477.427232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2477.427232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2530.291031 (E_RNA) where: Base-Base interactions energy: -1737.293 where: short stacking energy: -742.289 Base-Backbone interact. energy: 1.134 local terms energy: -794.132282 where: bonds (distance) C4'-P energy: -138.593 bonds (distance) P-C4' energy: -154.216 flat angles C4'-P-C4' energy: -164.369 flat angles P-C4'-P energy: -115.290 tors. eta vs tors. theta energy: -221.665 Dist. restrs. and SS energy: 52.864 (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: 1 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -2488.053671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2488.053671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2549.945018 (E_RNA) where: Base-Base interactions energy: -1755.497 where: short stacking energy: -751.845 Base-Backbone interact. energy: -0.956 local terms energy: -793.491607 where: bonds (distance) C4'-P energy: -149.614 bonds (distance) P-C4' energy: -142.492 flat angles C4'-P-C4' energy: -168.714 flat angles P-C4'-P energy: -114.606 tors. eta vs tors. theta energy: -218.066 Dist. restrs. and SS energy: 61.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -2396.644828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2396.644828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2453.157102 (E_RNA) where: Base-Base interactions energy: -1646.895 where: short stacking energy: -703.941 Base-Backbone interact. energy: -4.207 local terms energy: -802.054558 where: bonds (distance) C4'-P energy: -146.125 bonds (distance) P-C4' energy: -157.210 flat angles C4'-P-C4' energy: -178.358 flat angles P-C4'-P energy: -113.055 tors. eta vs tors. theta energy: -207.307 Dist. restrs. and SS energy: 56.512 (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: 10 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -2316.388662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.388662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2368.818459 (E_RNA) where: Base-Base interactions energy: -1637.658 where: short stacking energy: -678.331 Base-Backbone interact. energy: -4.469 local terms energy: -726.690978 where: bonds (distance) C4'-P energy: -133.331 bonds (distance) P-C4' energy: -134.833 flat angles C4'-P-C4' energy: -161.784 flat angles P-C4'-P energy: -94.523 tors. eta vs tors. theta energy: -202.220 Dist. restrs. and SS energy: 52.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -2129.564350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.564350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.979430 (E_RNA) where: Base-Base interactions energy: -1511.800 where: short stacking energy: -635.879 Base-Backbone interact. energy: -1.066 local terms energy: -678.113836 where: bonds (distance) C4'-P energy: -132.673 bonds (distance) P-C4' energy: -131.830 flat angles C4'-P-C4' energy: -155.285 flat angles P-C4'-P energy: -88.640 tors. eta vs tors. theta energy: -169.685 Dist. restrs. and SS energy: 61.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -2191.201636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.201636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.546865 (E_RNA) where: Base-Base interactions energy: -1545.281 where: short stacking energy: -649.760 Base-Backbone interact. energy: -0.155 local terms energy: -703.110664 where: bonds (distance) C4'-P energy: -116.197 bonds (distance) P-C4' energy: -138.998 flat angles C4'-P-C4' energy: -155.281 flat angles P-C4'-P energy: -101.006 tors. eta vs tors. theta energy: -191.628 Dist. restrs. and SS energy: 57.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -1890.074907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.074907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.978807 (E_RNA) where: Base-Base interactions energy: -1324.554 where: short stacking energy: -560.916 Base-Backbone interact. energy: -2.901 local terms energy: -632.523894 where: bonds (distance) C4'-P energy: -123.798 bonds (distance) P-C4' energy: -139.757 flat angles C4'-P-C4' energy: -135.913 flat angles P-C4'-P energy: -73.261 tors. eta vs tors. theta energy: -159.795 Dist. restrs. and SS energy: 69.904 (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: 3 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -1747.025842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.025842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.083451 (E_RNA) where: Base-Base interactions energy: -1258.385 where: short stacking energy: -497.411 Base-Backbone interact. energy: -0.196 local terms energy: -556.502498 where: bonds (distance) C4'-P energy: -116.620 bonds (distance) P-C4' energy: -131.409 flat angles C4'-P-C4' energy: -119.656 flat angles P-C4'-P energy: -73.027 tors. eta vs tors. theta energy: -115.791 Dist. restrs. and SS energy: 68.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -2720.830792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2720.830792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2772.050928 (E_RNA) where: Base-Base interactions energy: -1933.230 where: short stacking energy: -815.945 Base-Backbone interact. energy: 1.341 local terms energy: -840.161907 where: bonds (distance) C4'-P energy: -153.079 bonds (distance) P-C4' energy: -158.605 flat angles C4'-P-C4' energy: -182.485 flat angles P-C4'-P energy: -108.851 tors. eta vs tors. theta energy: -237.141 Dist. restrs. and SS energy: 51.220 (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: 42 Temperature: 0.950000 Total energy: -2686.386472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2686.386472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2740.091664 (E_RNA) where: Base-Base interactions energy: -1885.416 where: short stacking energy: -815.624 Base-Backbone interact. energy: -2.982 local terms energy: -851.693596 where: bonds (distance) C4'-P energy: -159.972 bonds (distance) P-C4' energy: -139.159 flat angles C4'-P-C4' energy: -178.923 flat angles P-C4'-P energy: -131.948 tors. eta vs tors. theta energy: -241.692 Dist. restrs. and SS energy: 53.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -2539.154518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2539.154518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2589.466689 (E_RNA) where: Base-Base interactions energy: -1739.370 where: short stacking energy: -736.514 Base-Backbone interact. energy: -3.575 local terms energy: -846.521903 where: bonds (distance) C4'-P energy: -153.046 bonds (distance) P-C4' energy: -168.633 flat angles C4'-P-C4' energy: -178.169 flat angles P-C4'-P energy: -121.979 tors. eta vs tors. theta energy: -224.696 Dist. restrs. and SS energy: 50.312 (S_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: 42 Temperature: 1.050000 Total energy: -2452.704916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2452.704916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2505.635106 (E_RNA) where: Base-Base interactions energy: -1711.143 where: short stacking energy: -743.587 Base-Backbone interact. energy: -4.970 local terms energy: -789.521802 where: bonds (distance) C4'-P energy: -131.168 bonds (distance) P-C4' energy: -144.652 flat angles C4'-P-C4' energy: -177.054 flat angles P-C4'-P energy: -118.993 tors. eta vs tors. theta energy: -217.655 Dist. restrs. and SS energy: 52.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -2373.667271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2373.667271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2429.602495 (E_RNA) where: Base-Base interactions energy: -1675.932 where: short stacking energy: -720.873 Base-Backbone interact. energy: -5.246 local terms energy: -748.424428 where: bonds (distance) C4'-P energy: -124.084 bonds (distance) P-C4' energy: -133.407 flat angles C4'-P-C4' energy: -171.783 flat angles P-C4'-P energy: -110.242 tors. eta vs tors. theta energy: -208.908 Dist. restrs. and SS energy: 55.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -2253.519073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.519073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2309.679564 (E_RNA) where: Base-Base interactions energy: -1580.696 where: short stacking energy: -675.365 Base-Backbone interact. energy: -0.588 local terms energy: -728.395200 where: bonds (distance) C4'-P energy: -149.606 bonds (distance) P-C4' energy: -122.667 flat angles C4'-P-C4' energy: -163.833 flat angles P-C4'-P energy: -83.947 tors. eta vs tors. theta energy: -208.342 Dist. restrs. and SS energy: 56.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -2243.386166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.386166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.073437 (E_RNA) where: Base-Base interactions energy: -1535.145 where: short stacking energy: -658.370 Base-Backbone interact. energy: -2.061 local terms energy: -760.867436 where: bonds (distance) C4'-P energy: -139.291 bonds (distance) P-C4' energy: -148.579 flat angles C4'-P-C4' energy: -170.137 flat angles P-C4'-P energy: -93.624 tors. eta vs tors. theta energy: -209.236 Dist. restrs. and SS energy: 54.687 (S_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: 42 Temperature: 1.250000 Total energy: -2085.308001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.308001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.787615 (E_RNA) where: Base-Base interactions energy: -1483.094 where: short stacking energy: -599.920 Base-Backbone interact. energy: 0.296 local terms energy: -662.989505 where: bonds (distance) C4'-P energy: -132.093 bonds (distance) P-C4' energy: -113.546 flat angles C4'-P-C4' energy: -146.440 flat angles P-C4'-P energy: -90.324 tors. eta vs tors. theta energy: -180.587 Dist. restrs. and SS energy: 60.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -1911.972121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.972121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.500699 (E_RNA) where: Base-Base interactions energy: -1367.607 where: short stacking energy: -563.974 Base-Backbone interact. energy: 0.842 local terms energy: -604.735722 where: bonds (distance) C4'-P energy: -104.232 bonds (distance) P-C4' energy: -113.222 flat angles C4'-P-C4' energy: -135.754 flat angles P-C4'-P energy: -84.795 tors. eta vs tors. theta energy: -166.733 Dist. restrs. and SS energy: 59.529 (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: 3 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -1784.185633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.185633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.637515 (E_RNA) where: Base-Base interactions energy: -1272.118 where: short stacking energy: -493.295 Base-Backbone interact. energy: 0.379 local terms energy: -582.898780 where: bonds (distance) C4'-P energy: -116.478 bonds (distance) P-C4' energy: -121.968 flat angles C4'-P-C4' energy: -130.003 flat angles P-C4'-P energy: -86.254 tors. eta vs tors. theta energy: -128.196 Dist. restrs. and SS energy: 70.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -2687.030342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2687.030342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2739.303447 (E_RNA) where: Base-Base interactions energy: -1872.607 where: short stacking energy: -795.102 Base-Backbone interact. energy: -3.148 local terms energy: -863.548289 where: bonds (distance) C4'-P energy: -159.180 bonds (distance) P-C4' energy: -181.733 flat angles C4'-P-C4' energy: -178.679 flat angles P-C4'-P energy: -112.852 tors. eta vs tors. theta energy: -231.104 Dist. restrs. and SS energy: 52.273 (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: 8 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -2673.479711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2673.479711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2728.324628 (E_RNA) where: Base-Base interactions energy: -1871.324 where: short stacking energy: -796.395 Base-Backbone interact. energy: -4.190 local terms energy: -852.811168 where: bonds (distance) C4'-P energy: -146.843 bonds (distance) P-C4' energy: -152.307 flat angles C4'-P-C4' energy: -182.088 flat angles P-C4'-P energy: -128.114 tors. eta vs tors. theta energy: -243.459 Dist. restrs. and SS energy: 54.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -2493.833019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2493.833019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2546.155900 (E_RNA) where: Base-Base interactions energy: -1728.979 where: short stacking energy: -729.106 Base-Backbone interact. energy: -2.608 local terms energy: -814.568482 where: bonds (distance) C4'-P energy: -150.224 bonds (distance) P-C4' energy: -159.614 flat angles C4'-P-C4' energy: -181.660 flat angles P-C4'-P energy: -94.021 tors. eta vs tors. theta energy: -229.050 Dist. restrs. and SS energy: 52.323 (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: 1 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -2471.600616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2471.600616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2529.444627 (E_RNA) where: Base-Base interactions energy: -1730.372 where: short stacking energy: -738.608 Base-Backbone interact. energy: -2.835 local terms energy: -796.238057 where: bonds (distance) C4'-P energy: -135.532 bonds (distance) P-C4' energy: -158.765 flat angles C4'-P-C4' energy: -176.064 flat angles P-C4'-P energy: -120.900 tors. eta vs tors. theta energy: -204.977 Dist. restrs. and SS energy: 57.844 (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: 10 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -2378.168949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2378.168949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.067250 (E_RNA) where: Base-Base interactions energy: -1646.625 where: short stacking energy: -707.716 Base-Backbone interact. energy: -2.865 local terms energy: -783.576880 where: bonds (distance) C4'-P energy: -149.679 bonds (distance) P-C4' energy: -160.219 flat angles C4'-P-C4' energy: -156.464 flat angles P-C4'-P energy: -108.062 tors. eta vs tors. theta energy: -209.153 Dist. restrs. and SS energy: 54.898 (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: 2 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -2293.438748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.438748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2350.816901 (E_RNA) where: Base-Base interactions energy: -1628.847 where: short stacking energy: -671.155 Base-Backbone interact. energy: -1.746 local terms energy: -720.223249 where: bonds (distance) C4'-P energy: -137.932 bonds (distance) P-C4' energy: -136.308 flat angles C4'-P-C4' energy: -157.551 flat angles P-C4'-P energy: -101.426 tors. eta vs tors. theta energy: -187.007 Dist. restrs. and SS energy: 57.378 (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: 5 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -2191.133693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.133693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.101741 (E_RNA) where: Base-Base interactions energy: -1569.473 where: short stacking energy: -677.252 Base-Backbone interact. energy: 1.047 local terms energy: -687.676224 where: bonds (distance) C4'-P energy: -109.668 bonds (distance) P-C4' energy: -147.139 flat angles C4'-P-C4' energy: -141.441 flat angles P-C4'-P energy: -91.212 tors. eta vs tors. theta energy: -198.216 Dist. restrs. and SS energy: 64.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -2068.069767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.069767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.157559 (E_RNA) where: Base-Base interactions energy: -1462.012 where: short stacking energy: -624.277 Base-Backbone interact. energy: -1.065 local terms energy: -669.080489 where: bonds (distance) C4'-P energy: -118.284 bonds (distance) P-C4' energy: -125.283 flat angles C4'-P-C4' energy: -149.864 flat angles P-C4'-P energy: -97.266 tors. eta vs tors. theta energy: -178.383 Dist. restrs. and SS energy: 64.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -1887.589966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.589966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.495021 (E_RNA) where: Base-Base interactions energy: -1332.551 where: short stacking energy: -552.273 Base-Backbone interact. energy: 0.939 local terms energy: -618.883298 where: bonds (distance) C4'-P energy: -125.669 bonds (distance) P-C4' energy: -121.417 flat angles C4'-P-C4' energy: -151.634 flat angles P-C4'-P energy: -71.017 tors. eta vs tors. theta energy: -149.146 Dist. restrs. and SS energy: 62.905 (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: 3 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -1817.176430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.176430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.317791 (E_RNA) where: Base-Base interactions energy: -1273.408 where: short stacking energy: -521.513 Base-Backbone interact. energy: -6.390 local terms energy: -607.519327 where: bonds (distance) C4'-P energy: -118.223 bonds (distance) P-C4' energy: -139.376 flat angles C4'-P-C4' energy: -138.324 flat angles P-C4'-P energy: -73.939 tors. eta vs tors. theta energy: -137.657 Dist. restrs. and SS energy: 70.141 (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: 8 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -2753.812130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2753.812130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2806.912851 (E_RNA) where: Base-Base interactions energy: -1903.882 where: short stacking energy: -795.204 Base-Backbone interact. energy: -3.587 local terms energy: -899.444461 where: bonds (distance) C4'-P energy: -163.780 bonds (distance) P-C4' energy: -174.170 flat angles C4'-P-C4' energy: -193.992 flat angles P-C4'-P energy: -124.661 tors. eta vs tors. theta energy: -242.842 Dist. restrs. and SS energy: 53.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -2629.843548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2629.843548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2684.482971 (E_RNA) where: Base-Base interactions energy: -1846.593 where: short stacking energy: -779.906 Base-Backbone interact. energy: 2.914 local terms energy: -840.803436 where: bonds (distance) C4'-P energy: -174.813 bonds (distance) P-C4' energy: -155.512 flat angles C4'-P-C4' energy: -171.510 flat angles P-C4'-P energy: -109.075 tors. eta vs tors. theta energy: -229.893 Dist. restrs. and SS energy: 54.639 (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: 6 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -2519.223805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2519.223805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2565.251217 (E_RNA) where: Base-Base interactions energy: -1737.724 where: short stacking energy: -764.423 Base-Backbone interact. energy: -4.279 local terms energy: -823.248474 where: bonds (distance) C4'-P energy: -144.878 bonds (distance) P-C4' energy: -151.726 flat angles C4'-P-C4' energy: -178.074 flat angles P-C4'-P energy: -115.938 tors. eta vs tors. theta energy: -232.633 Dist. restrs. and SS energy: 46.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -2498.222559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2498.222559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2557.296366 (E_RNA) where: Base-Base interactions energy: -1751.695 where: short stacking energy: -732.909 Base-Backbone interact. energy: 2.214 local terms energy: -807.815802 where: bonds (distance) C4'-P energy: -152.637 bonds (distance) P-C4' energy: -157.317 flat angles C4'-P-C4' energy: -163.193 flat angles P-C4'-P energy: -108.768 tors. eta vs tors. theta energy: -225.902 Dist. restrs. and SS energy: 59.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -2388.727163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2388.727163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2448.423974 (E_RNA) where: Base-Base interactions energy: -1681.598 where: short stacking energy: -705.106 Base-Backbone interact. energy: -4.771 local terms energy: -762.055146 where: bonds (distance) C4'-P energy: -142.442 bonds (distance) P-C4' energy: -149.979 flat angles C4'-P-C4' energy: -174.879 flat angles P-C4'-P energy: -92.091 tors. eta vs tors. theta energy: -202.664 Dist. restrs. and SS energy: 59.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -2247.988247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.988247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.556428 (E_RNA) where: Base-Base interactions energy: -1618.991 where: short stacking energy: -717.171 Base-Backbone interact. energy: -2.555 local terms energy: -684.010402 where: bonds (distance) C4'-P energy: -136.356 bonds (distance) P-C4' energy: -108.247 flat angles C4'-P-C4' energy: -149.929 flat angles P-C4'-P energy: -77.165 tors. eta vs tors. theta energy: -212.314 Dist. restrs. and SS energy: 57.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -2174.012204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.012204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.819288 (E_RNA) where: Base-Base interactions energy: -1538.488 where: short stacking energy: -663.260 Base-Backbone interact. energy: -3.100 local terms energy: -682.231120 where: bonds (distance) C4'-P energy: -138.373 bonds (distance) P-C4' energy: -102.776 flat angles C4'-P-C4' energy: -159.612 flat angles P-C4'-P energy: -88.883 tors. eta vs tors. theta energy: -192.586 Dist. restrs. and SS energy: 49.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -2112.602756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.602756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.172358 (E_RNA) where: Base-Base interactions energy: -1500.559 where: short stacking energy: -644.613 Base-Backbone interact. energy: -1.299 local terms energy: -679.314420 where: bonds (distance) C4'-P energy: -130.205 bonds (distance) P-C4' energy: -126.649 flat angles C4'-P-C4' energy: -151.989 flat angles P-C4'-P energy: -84.778 tors. eta vs tors. theta energy: -185.693 Dist. restrs. and SS energy: 68.570 (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: 44 Temperature: 1.300000 Total energy: -1883.738447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.738447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.328637 (E_RNA) where: Base-Base interactions energy: -1320.073 where: short stacking energy: -558.211 Base-Backbone interact. energy: 0.067 local terms energy: -625.323205 where: bonds (distance) C4'-P energy: -121.725 bonds (distance) P-C4' energy: -144.011 flat angles C4'-P-C4' energy: -123.989 flat angles P-C4'-P energy: -81.040 tors. eta vs tors. theta energy: -154.558 Dist. restrs. and SS energy: 61.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -1832.890646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.890646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.345804 (E_RNA) where: Base-Base interactions energy: -1291.264 where: short stacking energy: -534.390 Base-Backbone interact. energy: -2.408 local terms energy: -600.674034 where: bonds (distance) C4'-P energy: -124.498 bonds (distance) P-C4' energy: -130.572 flat angles C4'-P-C4' energy: -139.434 flat angles P-C4'-P energy: -71.930 tors. eta vs tors. theta energy: -134.240 Dist. restrs. and SS energy: 61.455 (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: 8 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -2720.059664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2720.059664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2771.118031 (E_RNA) where: Base-Base interactions energy: -1905.531 where: short stacking energy: -822.057 Base-Backbone interact. energy: -3.306 local terms energy: -862.281310 where: bonds (distance) C4'-P energy: -148.053 bonds (distance) P-C4' energy: -171.183 flat angles C4'-P-C4' energy: -181.050 flat angles P-C4'-P energy: -123.828 tors. eta vs tors. theta energy: -238.168 Dist. restrs. and SS energy: 51.058 (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: 45 Temperature: 0.950000 Total energy: -2682.837415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2682.837415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2737.802106 (E_RNA) where: Base-Base interactions energy: -1879.665 where: short stacking energy: -818.365 Base-Backbone interact. energy: 0.334 local terms energy: -858.471338 where: bonds (distance) C4'-P energy: -153.354 bonds (distance) P-C4' energy: -161.279 flat angles C4'-P-C4' energy: -184.403 flat angles P-C4'-P energy: -116.340 tors. eta vs tors. theta energy: -243.095 Dist. restrs. and SS energy: 54.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -2506.548018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2506.548018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2560.112545 (E_RNA) where: Base-Base interactions energy: -1711.196 where: short stacking energy: -743.544 Base-Backbone interact. energy: -2.493 local terms energy: -846.423806 where: bonds (distance) C4'-P energy: -150.539 bonds (distance) P-C4' energy: -154.796 flat angles C4'-P-C4' energy: -195.375 flat angles P-C4'-P energy: -117.934 tors. eta vs tors. theta energy: -227.779 Dist. restrs. and SS energy: 53.565 (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: 1 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -2524.035935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2524.035935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2580.937711 (E_RNA) where: Base-Base interactions energy: -1798.598 where: short stacking energy: -790.462 Base-Backbone interact. energy: -0.913 local terms energy: -781.426597 where: bonds (distance) C4'-P energy: -140.847 bonds (distance) P-C4' energy: -143.286 flat angles C4'-P-C4' energy: -175.761 flat angles P-C4'-P energy: -92.358 tors. eta vs tors. theta energy: -229.174 Dist. restrs. and SS energy: 56.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -2408.135104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2408.135104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2463.740417 (E_RNA) where: Base-Base interactions energy: -1720.732 where: short stacking energy: -750.755 Base-Backbone interact. energy: -1.464 local terms energy: -741.543897 where: bonds (distance) C4'-P energy: -125.960 bonds (distance) P-C4' energy: -125.888 flat angles C4'-P-C4' energy: -175.620 flat angles P-C4'-P energy: -99.002 tors. eta vs tors. theta energy: -215.074 Dist. restrs. and SS energy: 55.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -2236.769211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.769211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.940825 (E_RNA) where: Base-Base interactions energy: -1579.618 where: short stacking energy: -649.720 Base-Backbone interact. energy: -2.816 local terms energy: -702.507342 where: bonds (distance) C4'-P energy: -127.049 bonds (distance) P-C4' energy: -139.954 flat angles C4'-P-C4' energy: -152.759 flat angles P-C4'-P energy: -94.481 tors. eta vs tors. theta energy: -188.264 Dist. restrs. and SS energy: 48.172 (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: 5 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -2209.803682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.803682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.041705 (E_RNA) where: Base-Base interactions energy: -1533.112 where: short stacking energy: -662.430 Base-Backbone interact. energy: -0.270 local terms energy: -740.659667 where: bonds (distance) C4'-P energy: -153.632 bonds (distance) P-C4' energy: -139.798 flat angles C4'-P-C4' energy: -159.315 flat angles P-C4'-P energy: -80.908 tors. eta vs tors. theta energy: -207.007 Dist. restrs. and SS energy: 64.238 (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: 7 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -2073.197847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.197847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.238091 (E_RNA) where: Base-Base interactions energy: -1461.001 where: short stacking energy: -620.720 Base-Backbone interact. energy: -2.158 local terms energy: -679.078676 where: bonds (distance) C4'-P energy: -125.285 bonds (distance) P-C4' energy: -134.087 flat angles C4'-P-C4' energy: -145.577 flat angles P-C4'-P energy: -101.061 tors. eta vs tors. theta energy: -173.069 Dist. restrs. and SS energy: 69.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -1946.401764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.401764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.533183 (E_RNA) where: Base-Base interactions energy: -1355.525 where: short stacking energy: -584.208 Base-Backbone interact. energy: 4.103 local terms energy: -660.111426 where: bonds (distance) C4'-P energy: -136.489 bonds (distance) P-C4' energy: -132.073 flat angles C4'-P-C4' energy: -125.159 flat angles P-C4'-P energy: -91.770 tors. eta vs tors. theta energy: -174.620 Dist. restrs. and SS energy: 65.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -1838.208925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.208925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.146537 (E_RNA) where: Base-Base interactions energy: -1312.105 where: short stacking energy: -522.436 Base-Backbone interact. energy: -0.169 local terms energy: -589.872539 where: bonds (distance) C4'-P energy: -113.337 bonds (distance) P-C4' energy: -128.410 flat angles C4'-P-C4' energy: -127.912 flat angles P-C4'-P energy: -80.311 tors. eta vs tors. theta energy: -139.903 Dist. restrs. and SS energy: 63.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -2721.923969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2721.923969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2770.741773 (E_RNA) where: Base-Base interactions energy: -1920.085 where: short stacking energy: -808.704 Base-Backbone interact. energy: -3.105 local terms energy: -847.551371 where: bonds (distance) C4'-P energy: -152.761 bonds (distance) P-C4' energy: -151.684 flat angles C4'-P-C4' energy: -186.429 flat angles P-C4'-P energy: -128.380 tors. eta vs tors. theta energy: -228.297 Dist. restrs. and SS energy: 48.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -2660.192571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2660.192571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2715.405863 (E_RNA) where: Base-Base interactions energy: -1887.802 where: short stacking energy: -798.598 Base-Backbone interact. energy: -1.461 local terms energy: -826.142423 where: bonds (distance) C4'-P energy: -143.514 bonds (distance) P-C4' energy: -157.587 flat angles C4'-P-C4' energy: -184.548 flat angles P-C4'-P energy: -119.133 tors. eta vs tors. theta energy: -221.361 Dist. restrs. and SS energy: 55.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -2524.345883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2524.345883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2577.774507 (E_RNA) where: Base-Base interactions energy: -1752.130 where: short stacking energy: -797.225 Base-Backbone interact. energy: -1.648 local terms energy: -823.996372 where: bonds (distance) C4'-P energy: -140.544 bonds (distance) P-C4' energy: -137.164 flat angles C4'-P-C4' energy: -181.380 flat angles P-C4'-P energy: -121.854 tors. eta vs tors. theta energy: -243.055 Dist. restrs. and SS energy: 53.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -2504.775014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2504.775014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2559.703862 (E_RNA) where: Base-Base interactions energy: -1753.143 where: short stacking energy: -736.915 Base-Backbone interact. energy: -1.606 local terms energy: -804.955131 where: bonds (distance) C4'-P energy: -153.413 bonds (distance) P-C4' energy: -152.846 flat angles C4'-P-C4' energy: -170.078 flat angles P-C4'-P energy: -110.078 tors. eta vs tors. theta energy: -218.540 Dist. restrs. and SS energy: 54.929 (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: 10 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -2392.892678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2392.892678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2453.780547 (E_RNA) where: Base-Base interactions energy: -1685.004 where: short stacking energy: -717.143 Base-Backbone interact. energy: 2.039 local terms energy: -770.815414 where: bonds (distance) C4'-P energy: -152.276 bonds (distance) P-C4' energy: -117.627 flat angles C4'-P-C4' energy: -167.030 flat angles P-C4'-P energy: -108.997 tors. eta vs tors. theta energy: -224.885 Dist. restrs. and SS energy: 60.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -2285.229036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.229036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.316514 (E_RNA) where: Base-Base interactions energy: -1607.261 where: short stacking energy: -680.314 Base-Backbone interact. energy: -5.176 local terms energy: -730.879057 where: bonds (distance) C4'-P energy: -134.437 bonds (distance) P-C4' energy: -141.814 flat angles C4'-P-C4' energy: -149.230 flat angles P-C4'-P energy: -109.231 tors. eta vs tors. theta energy: -196.167 Dist. restrs. and SS energy: 58.087 (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: 5 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -2241.667194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.667194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2296.229799 (E_RNA) where: Base-Base interactions energy: -1570.274 where: short stacking energy: -673.202 Base-Backbone interact. energy: -2.706 local terms energy: -723.249502 where: bonds (distance) C4'-P energy: -120.239 bonds (distance) P-C4' energy: -133.354 flat angles C4'-P-C4' energy: -154.073 flat angles P-C4'-P energy: -114.104 tors. eta vs tors. theta energy: -201.480 Dist. restrs. and SS energy: 54.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -1991.868876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.868876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.522304 (E_RNA) where: Base-Base interactions energy: -1399.423 where: short stacking energy: -587.066 Base-Backbone interact. energy: -2.227 local terms energy: -648.872735 where: bonds (distance) C4'-P energy: -124.235 bonds (distance) P-C4' energy: -136.445 flat angles C4'-P-C4' energy: -139.124 flat angles P-C4'-P energy: -75.752 tors. eta vs tors. theta energy: -173.316 Dist. restrs. and SS energy: 58.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -1923.055459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.055459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.847468 (E_RNA) where: Base-Base interactions energy: -1345.983 where: short stacking energy: -531.448 Base-Backbone interact. energy: 1.739 local terms energy: -632.603486 where: bonds (distance) C4'-P energy: -128.843 bonds (distance) P-C4' energy: -129.692 flat angles C4'-P-C4' energy: -145.127 flat angles P-C4'-P energy: -77.818 tors. eta vs tors. theta energy: -151.122 Dist. restrs. and SS energy: 53.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -1832.725542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.725542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.155538 (E_RNA) where: Base-Base interactions energy: -1286.720 where: short stacking energy: -547.165 Base-Backbone interact. energy: 0.561 local terms energy: -596.996035 where: bonds (distance) C4'-P energy: -120.364 bonds (distance) P-C4' energy: -113.962 flat angles C4'-P-C4' energy: -149.378 flat angles P-C4'-P energy: -57.681 tors. eta vs tors. theta energy: -155.612 Dist. restrs. and SS energy: 50.430 (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: 47 Temperature: 0.900000 Total energy: -2749.798615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2749.798615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2800.213240 (E_RNA) where: Base-Base interactions energy: -1930.276 where: short stacking energy: -796.174 Base-Backbone interact. energy: -1.300 local terms energy: -868.636777 where: bonds (distance) C4'-P energy: -161.933 bonds (distance) P-C4' energy: -157.510 flat angles C4'-P-C4' energy: -183.744 flat angles P-C4'-P energy: -129.965 tors. eta vs tors. theta energy: -235.484 Dist. restrs. and SS energy: 50.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -2642.941803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2642.941803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2694.177934 (E_RNA) where: Base-Base interactions energy: -1865.615 where: short stacking energy: -771.844 Base-Backbone interact. energy: -2.252 local terms energy: -826.310705 where: bonds (distance) C4'-P energy: -147.788 bonds (distance) P-C4' energy: -165.946 flat angles C4'-P-C4' energy: -173.253 flat angles P-C4'-P energy: -104.650 tors. eta vs tors. theta energy: -234.673 Dist. restrs. and SS energy: 51.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -2466.646049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2466.646049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2526.047094 (E_RNA) where: Base-Base interactions energy: -1705.646 where: short stacking energy: -718.626 Base-Backbone interact. energy: -3.664 local terms energy: -816.737184 where: bonds (distance) C4'-P energy: -144.497 bonds (distance) P-C4' energy: -149.301 flat angles C4'-P-C4' energy: -179.479 flat angles P-C4'-P energy: -115.977 tors. eta vs tors. theta energy: -227.482 Dist. restrs. and SS energy: 59.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -2515.403361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2515.403361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2571.623555 (E_RNA) where: Base-Base interactions energy: -1802.185 where: short stacking energy: -776.619 Base-Backbone interact. energy: -2.309 local terms energy: -767.129531 where: bonds (distance) C4'-P energy: -126.031 bonds (distance) P-C4' energy: -147.320 flat angles C4'-P-C4' energy: -158.748 flat angles P-C4'-P energy: -112.556 tors. eta vs tors. theta energy: -222.474 Dist. restrs. and SS energy: 56.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -2359.293537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2359.293537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2412.744348 (E_RNA) where: Base-Base interactions energy: -1671.461 where: short stacking energy: -715.340 Base-Backbone interact. energy: -0.985 local terms energy: -740.298226 where: bonds (distance) C4'-P energy: -127.918 bonds (distance) P-C4' energy: -140.791 flat angles C4'-P-C4' energy: -165.000 flat angles P-C4'-P energy: -97.696 tors. eta vs tors. theta energy: -208.894 Dist. restrs. and SS energy: 53.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -2335.661271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.661271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.747684 (E_RNA) where: Base-Base interactions energy: -1626.794 where: short stacking energy: -687.865 Base-Backbone interact. energy: -3.144 local terms energy: -751.809966 where: bonds (distance) C4'-P energy: -116.453 bonds (distance) P-C4' energy: -147.585 flat angles C4'-P-C4' energy: -161.048 flat angles P-C4'-P energy: -102.361 tors. eta vs tors. theta energy: -224.363 Dist. restrs. and SS energy: 46.086 (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: 2 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -2230.605709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.605709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.310997 (E_RNA) where: Base-Base interactions energy: -1580.687 where: short stacking energy: -673.888 Base-Backbone interact. energy: -0.451 local terms energy: -706.172025 where: bonds (distance) C4'-P energy: -116.533 bonds (distance) P-C4' energy: -129.338 flat angles C4'-P-C4' energy: -169.270 flat angles P-C4'-P energy: -90.952 tors. eta vs tors. theta energy: -200.079 Dist. restrs. and SS energy: 56.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -2052.709297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.709297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.159805 (E_RNA) where: Base-Base interactions energy: -1506.855 where: short stacking energy: -612.450 Base-Backbone interact. energy: -3.409 local terms energy: -606.895972 where: bonds (distance) C4'-P energy: -114.993 bonds (distance) P-C4' energy: -124.780 flat angles C4'-P-C4' energy: -138.367 flat angles P-C4'-P energy: -71.954 tors. eta vs tors. theta energy: -156.802 Dist. restrs. and SS energy: 64.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -1918.474865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.474865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.066023 (E_RNA) where: Base-Base interactions energy: -1334.521 where: short stacking energy: -570.167 Base-Backbone interact. energy: 0.479 local terms energy: -641.024181 where: bonds (distance) C4'-P energy: -125.265 bonds (distance) P-C4' energy: -134.136 flat angles C4'-P-C4' energy: -132.242 flat angles P-C4'-P energy: -83.397 tors. eta vs tors. theta energy: -165.984 Dist. restrs. and SS energy: 56.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -1754.287178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.287178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.316115 (E_RNA) where: Base-Base interactions energy: -1214.052 where: short stacking energy: -499.813 Base-Backbone interact. energy: -1.443 local terms energy: -611.821147 where: bonds (distance) C4'-P energy: -128.156 bonds (distance) P-C4' energy: -126.143 flat angles C4'-P-C4' energy: -145.953 flat angles P-C4'-P energy: -78.262 tors. eta vs tors. theta energy: -133.306 Dist. restrs. and SS energy: 73.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -2767.637654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2767.637654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2815.466430 (E_RNA) where: Base-Base interactions energy: -1950.835 where: short stacking energy: -806.978 Base-Backbone interact. energy: -2.977 local terms energy: -861.654587 where: bonds (distance) C4'-P energy: -162.747 bonds (distance) P-C4' energy: -151.262 flat angles C4'-P-C4' energy: -190.754 flat angles P-C4'-P energy: -124.532 tors. eta vs tors. theta energy: -232.360 Dist. restrs. and SS energy: 47.829 (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: 8 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -2637.685672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2637.685672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2685.036275 (E_RNA) where: Base-Base interactions energy: -1849.209 where: short stacking energy: -777.163 Base-Backbone interact. energy: 1.728 local terms energy: -837.555100 where: bonds (distance) C4'-P energy: -152.421 bonds (distance) P-C4' energy: -142.905 flat angles C4'-P-C4' energy: -187.515 flat angles P-C4'-P energy: -128.434 tors. eta vs tors. theta energy: -226.280 Dist. restrs. and SS energy: 47.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -2452.950807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2452.950807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2507.940770 (E_RNA) where: Base-Base interactions energy: -1716.491 where: short stacking energy: -727.777 Base-Backbone interact. energy: 0.352 local terms energy: -791.801338 where: bonds (distance) C4'-P energy: -136.532 bonds (distance) P-C4' energy: -143.674 flat angles C4'-P-C4' energy: -178.557 flat angles P-C4'-P energy: -109.093 tors. eta vs tors. theta energy: -223.945 Dist. restrs. and SS energy: 54.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -2502.352855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2502.352855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2554.949808 (E_RNA) where: Base-Base interactions energy: -1742.894 where: short stacking energy: -756.197 Base-Backbone interact. energy: 2.634 local terms energy: -814.690425 where: bonds (distance) C4'-P energy: -149.029 bonds (distance) P-C4' energy: -142.712 flat angles C4'-P-C4' energy: -171.486 flat angles P-C4'-P energy: -125.469 tors. eta vs tors. theta energy: -225.994 Dist. restrs. and SS energy: 52.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -2432.053938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2432.053938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2488.185772 (E_RNA) where: Base-Base interactions energy: -1704.533 where: short stacking energy: -750.329 Base-Backbone interact. energy: -1.439 local terms energy: -782.213487 where: bonds (distance) C4'-P energy: -129.453 bonds (distance) P-C4' energy: -147.409 flat angles C4'-P-C4' energy: -176.925 flat angles P-C4'-P energy: -98.086 tors. eta vs tors. theta energy: -230.340 Dist. restrs. and SS energy: 56.132 (S_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: 48 Temperature: 1.150000 Total energy: -2313.937025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.937025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2371.520233 (E_RNA) where: Base-Base interactions energy: -1653.939 where: short stacking energy: -704.405 Base-Backbone interact. energy: -1.158 local terms energy: -716.423952 where: bonds (distance) C4'-P energy: -132.405 bonds (distance) P-C4' energy: -147.576 flat angles C4'-P-C4' energy: -139.353 flat angles P-C4'-P energy: -114.717 tors. eta vs tors. theta energy: -182.373 Dist. restrs. and SS energy: 57.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -2155.688866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.688866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.889649 (E_RNA) where: Base-Base interactions energy: -1512.900 where: short stacking energy: -643.901 Base-Backbone interact. energy: 3.019 local terms energy: -699.009505 where: bonds (distance) C4'-P energy: -125.365 bonds (distance) P-C4' energy: -131.005 flat angles C4'-P-C4' energy: -154.649 flat angles P-C4'-P energy: -97.258 tors. eta vs tors. theta energy: -190.732 Dist. restrs. and SS energy: 53.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -2097.721375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.721375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.299020 (E_RNA) where: Base-Base interactions energy: -1427.308 where: short stacking energy: -611.325 Base-Backbone interact. energy: -0.483 local terms energy: -728.507715 where: bonds (distance) C4'-P energy: -138.758 bonds (distance) P-C4' energy: -142.266 flat angles C4'-P-C4' energy: -148.203 flat angles P-C4'-P energy: -109.638 tors. eta vs tors. theta energy: -189.643 Dist. restrs. and SS energy: 58.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -1867.604293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.604293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.938405 (E_RNA) where: Base-Base interactions energy: -1317.043 where: short stacking energy: -576.375 Base-Backbone interact. energy: 7.903 local terms energy: -630.798459 where: bonds (distance) C4'-P energy: -118.768 bonds (distance) P-C4' energy: -124.654 flat angles C4'-P-C4' energy: -128.267 flat angles P-C4'-P energy: -91.253 tors. eta vs tors. theta energy: -167.856 Dist. restrs. and SS energy: 72.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -1762.746751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.746751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.873224 (E_RNA) where: Base-Base interactions energy: -1222.172 where: short stacking energy: -505.375 Base-Backbone interact. energy: -3.418 local terms energy: -603.283375 where: bonds (distance) C4'-P energy: -129.102 bonds (distance) P-C4' energy: -123.348 flat angles C4'-P-C4' energy: -126.117 flat angles P-C4'-P energy: -89.019 tors. eta vs tors. theta energy: -135.697 Dist. restrs. and SS energy: 66.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -2755.151767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2755.151767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2801.366938 (E_RNA) where: Base-Base interactions energy: -1928.099 where: short stacking energy: -823.573 Base-Backbone interact. energy: -4.206 local terms energy: -869.061984 where: bonds (distance) C4'-P energy: -153.007 bonds (distance) P-C4' energy: -153.764 flat angles C4'-P-C4' energy: -178.790 flat angles P-C4'-P energy: -142.711 tors. eta vs tors. theta energy: -240.790 Dist. restrs. and SS energy: 46.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -2656.289149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2656.289149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2707.060630 (E_RNA) where: Base-Base interactions energy: -1867.419 where: short stacking energy: -824.507 Base-Backbone interact. energy: -0.575 local terms energy: -839.066346 where: bonds (distance) C4'-P energy: -151.386 bonds (distance) P-C4' energy: -153.287 flat angles C4'-P-C4' energy: -183.706 flat angles P-C4'-P energy: -105.991 tors. eta vs tors. theta energy: -244.696 Dist. restrs. and SS energy: 50.771 (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: 6 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -2507.720608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2507.720608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2558.391574 (E_RNA) where: Base-Base interactions energy: -1728.494 where: short stacking energy: -746.001 Base-Backbone interact. energy: 0.841 local terms energy: -830.738066 where: bonds (distance) C4'-P energy: -144.351 bonds (distance) P-C4' energy: -157.725 flat angles C4'-P-C4' energy: -180.207 flat angles P-C4'-P energy: -123.759 tors. eta vs tors. theta energy: -224.697 Dist. restrs. and SS energy: 50.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -2511.316824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2511.316824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2563.340308 (E_RNA) where: Base-Base interactions energy: -1764.089 where: short stacking energy: -745.406 Base-Backbone interact. energy: 0.764 local terms energy: -800.014974 where: bonds (distance) C4'-P energy: -149.665 bonds (distance) P-C4' energy: -152.509 flat angles C4'-P-C4' energy: -168.573 flat angles P-C4'-P energy: -112.359 tors. eta vs tors. theta energy: -216.909 Dist. restrs. and SS energy: 52.023 (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: 49 Temperature: 1.100000 Total energy: -2412.715527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2412.715527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2469.209759 (E_RNA) where: Base-Base interactions energy: -1678.870 where: short stacking energy: -718.153 Base-Backbone interact. energy: 1.563 local terms energy: -791.903154 where: bonds (distance) C4'-P energy: -131.493 bonds (distance) P-C4' energy: -144.592 flat angles C4'-P-C4' energy: -170.879 flat angles P-C4'-P energy: -110.732 tors. eta vs tors. theta energy: -234.206 Dist. restrs. and SS energy: 56.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -2314.115008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2314.115008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2361.399088 (E_RNA) where: Base-Base interactions energy: -1624.022 where: short stacking energy: -702.717 Base-Backbone interact. energy: -0.452 local terms energy: -736.924957 where: bonds (distance) C4'-P energy: -144.850 bonds (distance) P-C4' energy: -132.764 flat angles C4'-P-C4' energy: -157.166 flat angles P-C4'-P energy: -92.281 tors. eta vs tors. theta energy: -209.865 Dist. restrs. and SS energy: 47.284 (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: 3 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -2162.950201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.950201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.265098 (E_RNA) where: Base-Base interactions energy: -1511.863 where: short stacking energy: -626.833 Base-Backbone interact. energy: -2.525 local terms energy: -705.876642 where: bonds (distance) C4'-P energy: -139.509 bonds (distance) P-C4' energy: -135.883 flat angles C4'-P-C4' energy: -146.023 flat angles P-C4'-P energy: -97.976 tors. eta vs tors. theta energy: -186.487 Dist. restrs. and SS energy: 57.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -2108.352121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.352121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.813897 (E_RNA) where: Base-Base interactions energy: -1462.308 where: short stacking energy: -596.655 Base-Backbone interact. energy: -2.473 local terms energy: -701.032950 where: bonds (distance) C4'-P energy: -122.390 bonds (distance) P-C4' energy: -145.032 flat angles C4'-P-C4' energy: -159.545 flat angles P-C4'-P energy: -78.066 tors. eta vs tors. theta energy: -196.001 Dist. restrs. and SS energy: 57.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -1885.281807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.281807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.475239 (E_RNA) where: Base-Base interactions energy: -1320.991 where: short stacking energy: -557.364 Base-Backbone interact. energy: 3.870 local terms energy: -640.354737 where: bonds (distance) C4'-P energy: -114.030 bonds (distance) P-C4' energy: -148.070 flat angles C4'-P-C4' energy: -131.452 flat angles P-C4'-P energy: -88.453 tors. eta vs tors. theta energy: -158.350 Dist. restrs. and SS energy: 72.193 (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: 49 Temperature: 1.350000 Total energy: -1729.822348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.822348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.913462 (E_RNA) where: Base-Base interactions energy: -1227.795 where: short stacking energy: -530.910 Base-Backbone interact. energy: 4.766 local terms energy: -587.884879 where: bonds (distance) C4'-P energy: -104.441 bonds (distance) P-C4' energy: -124.642 flat angles C4'-P-C4' energy: -148.733 flat angles P-C4'-P energy: -76.347 tors. eta vs tors. theta energy: -133.722 Dist. restrs. and SS energy: 81.091 (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: 50 Temperature: 0.900000 Total energy: -2758.774719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2758.774719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2810.001368 (E_RNA) where: Base-Base interactions energy: -1927.807 where: short stacking energy: -821.775 Base-Backbone interact. energy: -3.318 local terms energy: -878.876191 where: bonds (distance) C4'-P energy: -144.795 bonds (distance) P-C4' energy: -169.279 flat angles C4'-P-C4' energy: -193.033 flat angles P-C4'-P energy: -125.752 tors. eta vs tors. theta energy: -246.017 Dist. restrs. and SS energy: 51.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -2691.450775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2691.450775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2742.840906 (E_RNA) where: Base-Base interactions energy: -1910.868 where: short stacking energy: -803.112 Base-Backbone interact. energy: -0.939 local terms energy: -831.033970 where: bonds (distance) C4'-P energy: -143.766 bonds (distance) P-C4' energy: -158.191 flat angles C4'-P-C4' energy: -183.154 flat angles P-C4'-P energy: -114.190 tors. eta vs tors. theta energy: -231.732 Dist. restrs. and SS energy: 51.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -2553.595910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2553.595910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2610.239050 (E_RNA) where: Base-Base interactions energy: -1774.768 where: short stacking energy: -787.110 Base-Backbone interact. energy: -2.413 local terms energy: -833.057705 where: bonds (distance) C4'-P energy: -149.218 bonds (distance) P-C4' energy: -147.298 flat angles C4'-P-C4' energy: -175.213 flat angles P-C4'-P energy: -126.248 tors. eta vs tors. theta energy: -235.080 Dist. restrs. and SS energy: 56.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -2506.524208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2506.524208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2563.119335 (E_RNA) where: Base-Base interactions energy: -1749.317 where: short stacking energy: -771.869 Base-Backbone interact. energy: -2.585 local terms energy: -811.217582 where: bonds (distance) C4'-P energy: -144.007 bonds (distance) P-C4' energy: -147.500 flat angles C4'-P-C4' energy: -178.944 flat angles P-C4'-P energy: -108.881 tors. eta vs tors. theta energy: -231.886 Dist. restrs. and SS energy: 56.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -2431.234645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2431.234645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2482.713075 (E_RNA) where: Base-Base interactions energy: -1721.418 where: short stacking energy: -734.776 Base-Backbone interact. energy: -1.698 local terms energy: -759.597193 where: bonds (distance) C4'-P energy: -129.323 bonds (distance) P-C4' energy: -132.333 flat angles C4'-P-C4' energy: -166.201 flat angles P-C4'-P energy: -107.583 tors. eta vs tors. theta energy: -224.157 Dist. restrs. and SS energy: 51.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -2283.335800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2283.335800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2338.385188 (E_RNA) where: Base-Base interactions energy: -1625.448 where: short stacking energy: -650.227 Base-Backbone interact. energy: 1.137 local terms energy: -714.074157 where: bonds (distance) C4'-P energy: -129.493 bonds (distance) P-C4' energy: -125.857 flat angles C4'-P-C4' energy: -159.155 flat angles P-C4'-P energy: -109.756 tors. eta vs tors. theta energy: -189.813 Dist. restrs. and SS energy: 55.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -2187.954808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.954808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.081475 (E_RNA) where: Base-Base interactions energy: -1518.721 where: short stacking energy: -650.125 Base-Backbone interact. energy: 0.599 local terms energy: -723.959111 where: bonds (distance) C4'-P energy: -125.828 bonds (distance) P-C4' energy: -149.694 flat angles C4'-P-C4' energy: -164.338 flat angles P-C4'-P energy: -104.351 tors. eta vs tors. theta energy: -179.749 Dist. restrs. and SS energy: 54.127 (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: 3 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -2131.359226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.359226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.842418 (E_RNA) where: Base-Base interactions energy: -1477.999 where: short stacking energy: -627.591 Base-Backbone interact. energy: 6.492 local terms energy: -719.335345 where: bonds (distance) C4'-P energy: -133.295 bonds (distance) P-C4' energy: -133.778 flat angles C4'-P-C4' energy: -149.934 flat angles P-C4'-P energy: -102.728 tors. eta vs tors. theta energy: -199.601 Dist. restrs. and SS energy: 59.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -1932.570859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.570859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.924767 (E_RNA) where: Base-Base interactions energy: -1395.180 where: short stacking energy: -574.487 Base-Backbone interact. energy: -2.260 local terms energy: -604.485054 where: bonds (distance) C4'-P energy: -122.275 bonds (distance) P-C4' energy: -106.550 flat angles C4'-P-C4' energy: -139.794 flat angles P-C4'-P energy: -82.981 tors. eta vs tors. theta energy: -152.884 Dist. restrs. and SS energy: 69.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -1709.387218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.387218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.019488 (E_RNA) where: Base-Base interactions energy: -1151.576 where: short stacking energy: -514.407 Base-Backbone interact. energy: 3.100 local terms energy: -621.543457 where: bonds (distance) C4'-P energy: -135.895 bonds (distance) P-C4' energy: -136.904 flat angles C4'-P-C4' energy: -140.794 flat angles P-C4'-P energy: -81.929 tors. eta vs tors. theta energy: -126.022 Dist. restrs. and SS energy: 60.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -2789.000957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2789.000957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2840.424719 (E_RNA) where: Base-Base interactions energy: -1964.345 where: short stacking energy: -828.203 Base-Backbone interact. energy: 0.717 local terms energy: -876.796408 where: bonds (distance) C4'-P energy: -168.285 bonds (distance) P-C4' energy: -165.716 flat angles C4'-P-C4' energy: -174.839 flat angles P-C4'-P energy: -128.776 tors. eta vs tors. theta energy: -239.181 Dist. restrs. and SS energy: 51.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -2695.169924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2695.169924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2744.840909 (E_RNA) where: Base-Base interactions energy: -1879.450 where: short stacking energy: -791.287 Base-Backbone interact. energy: -1.976 local terms energy: -863.414651 where: bonds (distance) C4'-P energy: -163.075 bonds (distance) P-C4' energy: -170.344 flat angles C4'-P-C4' energy: -173.910 flat angles P-C4'-P energy: -117.275 tors. eta vs tors. theta energy: -238.810 Dist. restrs. and SS energy: 49.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -2570.881474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2570.881474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2623.003425 (E_RNA) where: Base-Base interactions energy: -1778.559 where: short stacking energy: -771.954 Base-Backbone interact. energy: -2.411 local terms energy: -842.033505 where: bonds (distance) C4'-P energy: -158.188 bonds (distance) P-C4' energy: -153.422 flat angles C4'-P-C4' energy: -163.507 flat angles P-C4'-P energy: -124.252 tors. eta vs tors. theta energy: -242.664 Dist. restrs. and SS energy: 52.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -2510.440180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2510.440180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2563.570800 (E_RNA) where: Base-Base interactions energy: -1750.603 where: short stacking energy: -740.538 Base-Backbone interact. energy: -4.988 local terms energy: -807.979950 where: bonds (distance) C4'-P energy: -148.194 bonds (distance) P-C4' energy: -156.444 flat angles C4'-P-C4' energy: -172.657 flat angles P-C4'-P energy: -110.473 tors. eta vs tors. theta energy: -220.212 Dist. restrs. and SS energy: 53.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -2486.444570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2486.444570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2536.164665 (E_RNA) where: Base-Base interactions energy: -1750.651 where: short stacking energy: -735.769 Base-Backbone interact. energy: -2.347 local terms energy: -783.166690 where: bonds (distance) C4'-P energy: -137.912 bonds (distance) P-C4' energy: -148.121 flat angles C4'-P-C4' energy: -171.653 flat angles P-C4'-P energy: -110.114 tors. eta vs tors. theta energy: -215.367 Dist. restrs. and SS energy: 49.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -2303.580905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.580905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2357.280083 (E_RNA) where: Base-Base interactions energy: -1616.814 where: short stacking energy: -683.436 Base-Backbone interact. energy: -2.747 local terms energy: -737.719249 where: bonds (distance) C4'-P energy: -136.610 bonds (distance) P-C4' energy: -134.552 flat angles C4'-P-C4' energy: -161.221 flat angles P-C4'-P energy: -106.443 tors. eta vs tors. theta energy: -198.893 Dist. restrs. and SS energy: 53.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -2186.111143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.111143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.480419 (E_RNA) where: Base-Base interactions energy: -1541.629 where: short stacking energy: -623.299 Base-Backbone interact. energy: 1.325 local terms energy: -706.175492 where: bonds (distance) C4'-P energy: -150.081 bonds (distance) P-C4' energy: -135.525 flat angles C4'-P-C4' energy: -153.409 flat angles P-C4'-P energy: -96.790 tors. eta vs tors. theta energy: -170.370 Dist. restrs. and SS energy: 60.369 (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: 51 Temperature: 1.250000 Total energy: -2096.937729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.937729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.296361 (E_RNA) where: Base-Base interactions energy: -1459.528 where: short stacking energy: -618.943 Base-Backbone interact. energy: 0.504 local terms energy: -692.272731 where: bonds (distance) C4'-P energy: -132.424 bonds (distance) P-C4' energy: -142.651 flat angles C4'-P-C4' energy: -147.661 flat angles P-C4'-P energy: -88.992 tors. eta vs tors. theta energy: -180.544 Dist. restrs. and SS energy: 54.359 (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: 7 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -1967.411540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.411540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.032783 (E_RNA) where: Base-Base interactions energy: -1365.555 where: short stacking energy: -550.729 Base-Backbone interact. energy: -0.433 local terms energy: -661.044851 where: bonds (distance) C4'-P energy: -138.116 bonds (distance) P-C4' energy: -125.431 flat angles C4'-P-C4' energy: -146.000 flat angles P-C4'-P energy: -92.709 tors. eta vs tors. theta energy: -158.788 Dist. restrs. and SS energy: 59.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -1705.007188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.007188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.385806 (E_RNA) where: Base-Base interactions energy: -1227.181 where: short stacking energy: -524.043 Base-Backbone interact. energy: -0.412 local terms energy: -544.793674 where: bonds (distance) C4'-P energy: -110.840 bonds (distance) P-C4' energy: -104.346 flat angles C4'-P-C4' energy: -132.832 flat angles P-C4'-P energy: -69.586 tors. eta vs tors. theta energy: -127.190 Dist. restrs. and SS energy: 67.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -2780.471224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2780.471224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2833.479928 (E_RNA) where: Base-Base interactions energy: -1951.410 where: short stacking energy: -822.134 Base-Backbone interact. energy: -1.163 local terms energy: -880.906359 where: bonds (distance) C4'-P energy: -160.813 bonds (distance) P-C4' energy: -162.114 flat angles C4'-P-C4' energy: -193.534 flat angles P-C4'-P energy: -127.366 tors. eta vs tors. theta energy: -237.080 Dist. restrs. and SS energy: 53.009 (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: 8 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -2673.228721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2673.228721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2726.362393 (E_RNA) where: Base-Base interactions energy: -1878.433 where: short stacking energy: -802.146 Base-Backbone interact. energy: -0.736 local terms energy: -847.193355 where: bonds (distance) C4'-P energy: -141.077 bonds (distance) P-C4' energy: -152.177 flat angles C4'-P-C4' energy: -191.861 flat angles P-C4'-P energy: -124.885 tors. eta vs tors. theta energy: -237.194 Dist. restrs. and SS energy: 53.134 (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: 1 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -2597.241861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2597.241861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2653.083154 (E_RNA) where: Base-Base interactions energy: -1774.278 where: short stacking energy: -786.267 Base-Backbone interact. energy: -2.430 local terms energy: -876.375842 where: bonds (distance) C4'-P energy: -174.242 bonds (distance) P-C4' energy: -171.392 flat angles C4'-P-C4' energy: -175.599 flat angles P-C4'-P energy: -119.215 tors. eta vs tors. theta energy: -235.927 Dist. restrs. and SS energy: 55.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -2477.491137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2477.491137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2529.440958 (E_RNA) where: Base-Base interactions energy: -1746.616 where: short stacking energy: -756.738 Base-Backbone interact. energy: -2.087 local terms energy: -780.737616 where: bonds (distance) C4'-P energy: -133.599 bonds (distance) P-C4' energy: -136.235 flat angles C4'-P-C4' energy: -176.518 flat angles P-C4'-P energy: -111.845 tors. eta vs tors. theta energy: -222.540 Dist. restrs. and SS energy: 51.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -2419.452778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2419.452778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2471.183203 (E_RNA) where: Base-Base interactions energy: -1697.655 where: short stacking energy: -732.373 Base-Backbone interact. energy: -0.943 local terms energy: -772.585713 where: bonds (distance) C4'-P energy: -144.981 bonds (distance) P-C4' energy: -152.567 flat angles C4'-P-C4' energy: -162.458 flat angles P-C4'-P energy: -99.063 tors. eta vs tors. theta energy: -213.517 Dist. restrs. and SS energy: 51.730 (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: 10 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -2266.031065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.031065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.071706 (E_RNA) where: Base-Base interactions energy: -1572.022 where: short stacking energy: -663.936 Base-Backbone interact. energy: -0.085 local terms energy: -750.964309 where: bonds (distance) C4'-P energy: -150.009 bonds (distance) P-C4' energy: -144.390 flat angles C4'-P-C4' energy: -167.801 flat angles P-C4'-P energy: -96.868 tors. eta vs tors. theta energy: -191.896 Dist. restrs. and SS energy: 57.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -2187.426568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.426568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.961446 (E_RNA) where: Base-Base interactions energy: -1527.355 where: short stacking energy: -659.758 Base-Backbone interact. energy: -1.301 local terms energy: -710.305361 where: bonds (distance) C4'-P energy: -133.925 bonds (distance) P-C4' energy: -136.627 flat angles C4'-P-C4' energy: -154.900 flat angles P-C4'-P energy: -97.889 tors. eta vs tors. theta energy: -186.964 Dist. restrs. and SS energy: 51.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -2137.586405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.586405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.111046 (E_RNA) where: Base-Base interactions energy: -1484.384 where: short stacking energy: -623.130 Base-Backbone interact. energy: -5.469 local terms energy: -712.257273 where: bonds (distance) C4'-P energy: -125.396 bonds (distance) P-C4' energy: -139.616 flat angles C4'-P-C4' energy: -163.969 flat angles P-C4'-P energy: -88.025 tors. eta vs tors. theta energy: -195.252 Dist. restrs. and SS energy: 64.525 (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: 7 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -1919.538385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.538385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.633647 (E_RNA) where: Base-Base interactions energy: -1365.084 where: short stacking energy: -580.447 Base-Backbone interact. energy: 4.548 local terms energy: -623.096957 where: bonds (distance) C4'-P energy: -134.115 bonds (distance) P-C4' energy: -109.649 flat angles C4'-P-C4' energy: -132.504 flat angles P-C4'-P energy: -76.957 tors. eta vs tors. theta energy: -169.872 Dist. restrs. and SS energy: 64.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -1687.518002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.518002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.722887 (E_RNA) where: Base-Base interactions energy: -1165.854 where: short stacking energy: -490.655 Base-Backbone interact. energy: -1.661 local terms energy: -592.207301 where: bonds (distance) C4'-P energy: -104.514 bonds (distance) P-C4' energy: -140.226 flat angles C4'-P-C4' energy: -142.343 flat angles P-C4'-P energy: -80.178 tors. eta vs tors. theta energy: -124.946 Dist. restrs. and SS energy: 72.205 (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: 9 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -2764.593976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2764.593976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2820.439642 (E_RNA) where: Base-Base interactions energy: -1936.586 where: short stacking energy: -798.755 Base-Backbone interact. energy: -5.176 local terms energy: -878.678118 where: bonds (distance) C4'-P energy: -170.149 bonds (distance) P-C4' energy: -165.752 flat angles C4'-P-C4' energy: -189.744 flat angles P-C4'-P energy: -117.066 tors. eta vs tors. theta energy: -235.967 Dist. restrs. and SS energy: 55.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -2682.015310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2682.015310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2729.530713 (E_RNA) where: Base-Base interactions energy: -1861.953 where: short stacking energy: -832.516 Base-Backbone interact. energy: -3.308 local terms energy: -864.269976 where: bonds (distance) C4'-P energy: -135.641 bonds (distance) P-C4' energy: -169.696 flat angles C4'-P-C4' energy: -177.783 flat angles P-C4'-P energy: -127.130 tors. eta vs tors. theta energy: -254.020 Dist. restrs. and SS energy: 47.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -2576.786251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2576.786251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2631.672418 (E_RNA) where: Base-Base interactions energy: -1817.813 where: short stacking energy: -781.910 Base-Backbone interact. energy: -2.956 local terms energy: -810.903241 where: bonds (distance) C4'-P energy: -148.318 bonds (distance) P-C4' energy: -152.821 flat angles C4'-P-C4' energy: -163.774 flat angles P-C4'-P energy: -126.345 tors. eta vs tors. theta energy: -219.646 Dist. restrs. and SS energy: 54.886 (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: 5 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -2487.743005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2487.743005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2535.671702 (E_RNA) where: Base-Base interactions energy: -1746.324 where: short stacking energy: -735.522 Base-Backbone interact. energy: 2.763 local terms energy: -792.111640 where: bonds (distance) C4'-P energy: -137.924 bonds (distance) P-C4' energy: -155.662 flat angles C4'-P-C4' energy: -177.061 flat angles P-C4'-P energy: -105.988 tors. eta vs tors. theta energy: -215.477 Dist. restrs. and SS energy: 47.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -2387.150941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2387.150941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2436.125333 (E_RNA) where: Base-Base interactions energy: -1698.619 where: short stacking energy: -698.825 Base-Backbone interact. energy: 4.513 local terms energy: -742.019816 where: bonds (distance) C4'-P energy: -136.778 bonds (distance) P-C4' energy: -134.553 flat angles C4'-P-C4' energy: -157.131 flat angles P-C4'-P energy: -110.070 tors. eta vs tors. theta energy: -203.488 Dist. restrs. and SS energy: 48.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -2267.528690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2267.528690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.026852 (E_RNA) where: Base-Base interactions energy: -1608.960 where: short stacking energy: -663.670 Base-Backbone interact. energy: -0.072 local terms energy: -713.994729 where: bonds (distance) C4'-P energy: -137.549 bonds (distance) P-C4' energy: -134.098 flat angles C4'-P-C4' energy: -153.567 flat angles P-C4'-P energy: -112.259 tors. eta vs tors. theta energy: -176.523 Dist. restrs. and SS energy: 55.498 (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: 10 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -2225.915873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.915873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.501538 (E_RNA) where: Base-Base interactions energy: -1573.555 where: short stacking energy: -677.987 Base-Backbone interact. energy: -3.259 local terms energy: -709.688270 where: bonds (distance) C4'-P energy: -151.052 bonds (distance) P-C4' energy: -128.539 flat angles C4'-P-C4' energy: -133.888 flat angles P-C4'-P energy: -84.906 tors. eta vs tors. theta energy: -211.302 Dist. restrs. and SS energy: 60.586 (S_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: 53 Temperature: 1.250000 Total energy: -2094.750682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.750682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.521506 (E_RNA) where: Base-Base interactions energy: -1466.374 where: short stacking energy: -628.993 Base-Backbone interact. energy: -3.803 local terms energy: -684.343986 where: bonds (distance) C4'-P energy: -109.996 bonds (distance) P-C4' energy: -130.165 flat angles C4'-P-C4' energy: -153.063 flat angles P-C4'-P energy: -108.338 tors. eta vs tors. theta energy: -182.782 Dist. restrs. and SS energy: 59.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -1961.605072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.605072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.324263 (E_RNA) where: Base-Base interactions energy: -1355.632 where: short stacking energy: -584.947 Base-Backbone interact. energy: 0.076 local terms energy: -668.767890 where: bonds (distance) C4'-P energy: -123.660 bonds (distance) P-C4' energy: -141.711 flat angles C4'-P-C4' energy: -139.376 flat angles P-C4'-P energy: -102.930 tors. eta vs tors. theta energy: -161.091 Dist. restrs. and SS energy: 62.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -1692.449250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.449250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.180817 (E_RNA) where: Base-Base interactions energy: -1200.792 where: short stacking energy: -477.466 Base-Backbone interact. energy: 4.408 local terms energy: -557.797170 where: bonds (distance) C4'-P energy: -127.508 bonds (distance) P-C4' energy: -108.471 flat angles C4'-P-C4' energy: -130.697 flat angles P-C4'-P energy: -65.815 tors. eta vs tors. theta energy: -125.306 Dist. restrs. and SS energy: 61.732 (S_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: 54 Temperature: 0.900000 Total energy: -2770.543235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2770.543235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2820.127538 (E_RNA) where: Base-Base interactions energy: -1940.157 where: short stacking energy: -813.959 Base-Backbone interact. energy: 0.068 local terms energy: -880.039323 where: bonds (distance) C4'-P energy: -161.728 bonds (distance) P-C4' energy: -156.877 flat angles C4'-P-C4' energy: -192.218 flat angles P-C4'-P energy: -129.378 tors. eta vs tors. theta energy: -239.838 Dist. restrs. and SS energy: 49.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -2697.349571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2697.349571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2751.607036 (E_RNA) where: Base-Base interactions energy: -1906.001 where: short stacking energy: -833.700 Base-Backbone interact. energy: 0.576 local terms energy: -846.182324 where: bonds (distance) C4'-P energy: -152.074 bonds (distance) P-C4' energy: -153.252 flat angles C4'-P-C4' energy: -170.399 flat angles P-C4'-P energy: -125.379 tors. eta vs tors. theta energy: -245.079 Dist. restrs. and SS energy: 54.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -2569.349259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2569.349259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2624.234779 (E_RNA) where: Base-Base interactions energy: -1823.075 where: short stacking energy: -792.907 Base-Backbone interact. energy: -0.290 local terms energy: -800.869570 where: bonds (distance) C4'-P energy: -144.684 bonds (distance) P-C4' energy: -138.016 flat angles C4'-P-C4' energy: -175.077 flat angles P-C4'-P energy: -112.405 tors. eta vs tors. theta energy: -230.688 Dist. restrs. and SS energy: 54.886 (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: 5 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -2494.713165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2494.713165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2545.741772 (E_RNA) where: Base-Base interactions energy: -1731.119 where: short stacking energy: -731.654 Base-Backbone interact. energy: -2.359 local terms energy: -812.264693 where: bonds (distance) C4'-P energy: -130.293 bonds (distance) P-C4' energy: -145.471 flat angles C4'-P-C4' energy: -176.757 flat angles P-C4'-P energy: -124.044 tors. eta vs tors. theta energy: -235.699 Dist. restrs. and SS energy: 51.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -2374.819862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2374.819862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2425.120082 (E_RNA) where: Base-Base interactions energy: -1692.607 where: short stacking energy: -716.241 Base-Backbone interact. energy: 0.904 local terms energy: -733.416500 where: bonds (distance) C4'-P energy: -133.060 bonds (distance) P-C4' energy: -134.665 flat angles C4'-P-C4' energy: -156.439 flat angles P-C4'-P energy: -104.948 tors. eta vs tors. theta energy: -204.305 Dist. restrs. and SS energy: 50.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -2314.635176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2314.635176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2360.904333 (E_RNA) where: Base-Base interactions energy: -1618.896 where: short stacking energy: -684.814 Base-Backbone interact. energy: 0.808 local terms energy: -742.816658 where: bonds (distance) C4'-P energy: -125.024 bonds (distance) P-C4' energy: -138.589 flat angles C4'-P-C4' energy: -158.191 flat angles P-C4'-P energy: -121.308 tors. eta vs tors. theta energy: -199.705 Dist. restrs. and SS energy: 46.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -2210.544446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.544446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.590242 (E_RNA) where: Base-Base interactions energy: -1545.751 where: short stacking energy: -675.095 Base-Backbone interact. energy: -1.591 local terms energy: -726.248637 where: bonds (distance) C4'-P energy: -140.885 bonds (distance) P-C4' energy: -142.236 flat angles C4'-P-C4' energy: -148.759 flat angles P-C4'-P energy: -101.111 tors. eta vs tors. theta energy: -193.258 Dist. restrs. and SS energy: 63.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -2136.650302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.650302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.327425 (E_RNA) where: Base-Base interactions energy: -1467.161 where: short stacking energy: -648.640 Base-Backbone interact. energy: -6.278 local terms energy: -717.888306 where: bonds (distance) C4'-P energy: -137.074 bonds (distance) P-C4' energy: -127.235 flat angles C4'-P-C4' energy: -161.621 flat angles P-C4'-P energy: -100.428 tors. eta vs tors. theta energy: -191.530 Dist. restrs. and SS energy: 54.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -1991.970340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.970340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.502039 (E_RNA) where: Base-Base interactions energy: -1386.978 where: short stacking energy: -567.340 Base-Backbone interact. energy: -2.846 local terms energy: -662.678245 where: bonds (distance) C4'-P energy: -125.198 bonds (distance) P-C4' energy: -121.340 flat angles C4'-P-C4' energy: -152.632 flat angles P-C4'-P energy: -96.753 tors. eta vs tors. theta energy: -166.755 Dist. restrs. and SS energy: 60.532 (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: 54 Temperature: 1.350000 Total energy: -1773.852843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.852843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1833.473633 (E_RNA) where: Base-Base interactions energy: -1252.703 where: short stacking energy: -511.820 Base-Backbone interact. energy: -1.309 local terms energy: -579.462510 where: bonds (distance) C4'-P energy: -106.448 bonds (distance) P-C4' energy: -138.920 flat angles C4'-P-C4' energy: -121.279 flat angles P-C4'-P energy: -78.929 tors. eta vs tors. theta energy: -133.887 Dist. restrs. and SS energy: 59.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -2780.990913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2780.990913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2831.267587 (E_RNA) where: Base-Base interactions energy: -1950.435 where: short stacking energy: -818.421 Base-Backbone interact. energy: -4.838 local terms energy: -875.993919 where: bonds (distance) C4'-P energy: -161.521 bonds (distance) P-C4' energy: -169.098 flat angles C4'-P-C4' energy: -187.575 flat angles P-C4'-P energy: -118.837 tors. eta vs tors. theta energy: -238.962 Dist. restrs. and SS energy: 50.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -2654.917831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2654.917831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2707.296270 (E_RNA) where: Base-Base interactions energy: -1856.512 where: short stacking energy: -793.158 Base-Backbone interact. energy: -1.786 local terms energy: -848.998560 where: bonds (distance) C4'-P energy: -150.289 bonds (distance) P-C4' energy: -166.169 flat angles C4'-P-C4' energy: -186.784 flat angles P-C4'-P energy: -118.758 tors. eta vs tors. theta energy: -226.999 Dist. restrs. and SS energy: 52.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -2597.063953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2597.063953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2650.350910 (E_RNA) where: Base-Base interactions energy: -1830.907 where: short stacking energy: -773.722 Base-Backbone interact. energy: 0.123 local terms energy: -819.566819 where: bonds (distance) C4'-P energy: -157.676 bonds (distance) P-C4' energy: -145.344 flat angles C4'-P-C4' energy: -172.125 flat angles P-C4'-P energy: -114.356 tors. eta vs tors. theta energy: -230.066 Dist. restrs. and SS energy: 53.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -2469.622790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2469.622790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2525.029958 (E_RNA) where: Base-Base interactions energy: -1718.339 where: short stacking energy: -764.806 Base-Backbone interact. energy: -1.602 local terms energy: -805.089863 where: bonds (distance) C4'-P energy: -146.668 bonds (distance) P-C4' energy: -152.811 flat angles C4'-P-C4' energy: -162.430 flat angles P-C4'-P energy: -120.855 tors. eta vs tors. theta energy: -222.326 Dist. restrs. and SS energy: 55.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -2367.844242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2367.844242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2418.150394 (E_RNA) where: Base-Base interactions energy: -1652.884 where: short stacking energy: -696.474 Base-Backbone interact. energy: -3.373 local terms energy: -761.893423 where: bonds (distance) C4'-P energy: -136.432 bonds (distance) P-C4' energy: -141.279 flat angles C4'-P-C4' energy: -175.900 flat angles P-C4'-P energy: -111.571 tors. eta vs tors. theta energy: -196.712 Dist. restrs. and SS energy: 50.306 (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: 10 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -2285.739138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.739138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2349.656704 (E_RNA) where: Base-Base interactions energy: -1585.940 where: short stacking energy: -684.960 Base-Backbone interact. energy: -1.980 local terms energy: -761.736315 where: bonds (distance) C4'-P energy: -142.704 bonds (distance) P-C4' energy: -144.720 flat angles C4'-P-C4' energy: -168.696 flat angles P-C4'-P energy: -98.462 tors. eta vs tors. theta energy: -207.155 Dist. restrs. and SS energy: 63.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -2276.929708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.929708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2325.847525 (E_RNA) where: Base-Base interactions energy: -1610.894 where: short stacking energy: -697.561 Base-Backbone interact. energy: 2.916 local terms energy: -717.869648 where: bonds (distance) C4'-P energy: -124.590 bonds (distance) P-C4' energy: -144.557 flat angles C4'-P-C4' energy: -151.189 flat angles P-C4'-P energy: -97.947 tors. eta vs tors. theta energy: -199.587 Dist. restrs. and SS energy: 48.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -2083.344899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.344899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.287293 (E_RNA) where: Base-Base interactions energy: -1464.845 where: short stacking energy: -611.136 Base-Backbone interact. energy: 1.316 local terms energy: -669.758246 where: bonds (distance) C4'-P energy: -119.212 bonds (distance) P-C4' energy: -130.058 flat angles C4'-P-C4' energy: -154.148 flat angles P-C4'-P energy: -94.799 tors. eta vs tors. theta energy: -171.541 Dist. restrs. and SS energy: 49.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -1899.370397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.370397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.155237 (E_RNA) where: Base-Base interactions energy: -1328.461 where: short stacking energy: -548.407 Base-Backbone interact. energy: -4.840 local terms energy: -627.854142 where: bonds (distance) C4'-P energy: -135.515 bonds (distance) P-C4' energy: -114.509 flat angles C4'-P-C4' energy: -152.417 flat angles P-C4'-P energy: -80.892 tors. eta vs tors. theta energy: -144.520 Dist. restrs. and SS energy: 61.785 (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: 4 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -1704.741742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.741742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.793356 (E_RNA) where: Base-Base interactions energy: -1179.404 where: short stacking energy: -502.203 Base-Backbone interact. energy: -1.081 local terms energy: -595.308304 where: bonds (distance) C4'-P energy: -100.556 bonds (distance) P-C4' energy: -133.349 flat angles C4'-P-C4' energy: -157.186 flat angles P-C4'-P energy: -69.652 tors. eta vs tors. theta energy: -134.565 Dist. restrs. and SS energy: 71.052 (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: 9 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -2770.295273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2770.295273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2822.249698 (E_RNA) where: Base-Base interactions energy: -1957.587 where: short stacking energy: -831.582 Base-Backbone interact. energy: -2.284 local terms energy: -862.379058 where: bonds (distance) C4'-P energy: -156.068 bonds (distance) P-C4' energy: -168.040 flat angles C4'-P-C4' energy: -179.684 flat angles P-C4'-P energy: -117.351 tors. eta vs tors. theta energy: -241.237 Dist. restrs. and SS energy: 51.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -2621.366962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2621.366962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2670.856962 (E_RNA) where: Base-Base interactions energy: -1830.061 where: short stacking energy: -787.347 Base-Backbone interact. energy: 3.616 local terms energy: -844.412332 where: bonds (distance) C4'-P energy: -144.269 bonds (distance) P-C4' energy: -164.815 flat angles C4'-P-C4' energy: -183.991 flat angles P-C4'-P energy: -119.754 tors. eta vs tors. theta energy: -231.582 Dist. restrs. and SS energy: 49.490 (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: 8 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -2557.680402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2557.680402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2617.531491 (E_RNA) where: Base-Base interactions energy: -1806.270 where: short stacking energy: -779.146 Base-Backbone interact. energy: -3.227 local terms energy: -808.033672 where: bonds (distance) C4'-P energy: -133.170 bonds (distance) P-C4' energy: -147.518 flat angles C4'-P-C4' energy: -169.132 flat angles P-C4'-P energy: -122.466 tors. eta vs tors. theta energy: -235.747 Dist. restrs. and SS energy: 59.851 (S_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: -2476.389935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2476.389935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2529.731973 (E_RNA) where: Base-Base interactions energy: -1734.178 where: short stacking energy: -765.395 Base-Backbone interact. energy: 2.619 local terms energy: -798.173151 where: bonds (distance) C4'-P energy: -152.313 bonds (distance) P-C4' energy: -142.110 flat angles C4'-P-C4' energy: -172.614 flat angles P-C4'-P energy: -120.654 tors. eta vs tors. theta energy: -210.483 Dist. restrs. and SS energy: 53.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -2381.940822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2381.940822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2429.712108 (E_RNA) where: Base-Base interactions energy: -1662.271 where: short stacking energy: -691.981 Base-Backbone interact. energy: 0.247 local terms energy: -767.687368 where: bonds (distance) C4'-P energy: -143.629 bonds (distance) P-C4' energy: -167.508 flat angles C4'-P-C4' energy: -151.813 flat angles P-C4'-P energy: -103.143 tors. eta vs tors. theta energy: -201.594 Dist. restrs. and SS energy: 47.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -2327.372651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2327.372651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2386.856493 (E_RNA) where: Base-Base interactions energy: -1657.948 where: short stacking energy: -696.006 Base-Backbone interact. energy: 3.654 local terms energy: -732.562879 where: bonds (distance) C4'-P energy: -111.737 bonds (distance) P-C4' energy: -148.324 flat angles C4'-P-C4' energy: -155.283 flat angles P-C4'-P energy: -111.448 tors. eta vs tors. theta energy: -205.772 Dist. restrs. and SS energy: 59.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -2188.080316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.080316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.358146 (E_RNA) where: Base-Base interactions energy: -1553.204 where: short stacking energy: -677.458 Base-Backbone interact. energy: -1.279 local terms energy: -686.875534 where: bonds (distance) C4'-P energy: -105.341 bonds (distance) P-C4' energy: -119.985 flat angles C4'-P-C4' energy: -156.954 flat angles P-C4'-P energy: -98.523 tors. eta vs tors. theta energy: -206.073 Dist. restrs. and SS energy: 53.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -2069.214967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.214967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.605441 (E_RNA) where: Base-Base interactions energy: -1452.761 where: short stacking energy: -606.034 Base-Backbone interact. energy: -2.323 local terms energy: -666.521567 where: bonds (distance) C4'-P energy: -95.312 bonds (distance) P-C4' energy: -146.989 flat angles C4'-P-C4' energy: -155.309 flat angles P-C4'-P energy: -86.945 tors. eta vs tors. theta energy: -181.965 Dist. restrs. and SS energy: 52.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -1948.895614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.895614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.524201 (E_RNA) where: Base-Base interactions energy: -1353.527 where: short stacking energy: -566.126 Base-Backbone interact. energy: 1.796 local terms energy: -662.793035 where: bonds (distance) C4'-P energy: -131.371 bonds (distance) P-C4' energy: -151.241 flat angles C4'-P-C4' energy: -132.328 flat angles P-C4'-P energy: -86.937 tors. eta vs tors. theta energy: -160.916 Dist. restrs. and SS energy: 65.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -1642.692582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.692582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.412077 (E_RNA) where: Base-Base interactions energy: -1106.828 where: short stacking energy: -477.072 Base-Backbone interact. energy: -3.859 local terms energy: -605.725296 where: bonds (distance) C4'-P energy: -110.135 bonds (distance) P-C4' energy: -140.366 flat angles C4'-P-C4' energy: -137.382 flat angles P-C4'-P energy: -89.931 tors. eta vs tors. theta energy: -127.912 Dist. restrs. and SS energy: 73.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -2790.641886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2790.641886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2841.949179 (E_RNA) where: Base-Base interactions energy: -1964.934 where: short stacking energy: -818.069 Base-Backbone interact. energy: 2.345 local terms energy: -879.360242 where: bonds (distance) C4'-P energy: -158.312 bonds (distance) P-C4' energy: -158.538 flat angles C4'-P-C4' energy: -189.447 flat angles P-C4'-P energy: -134.108 tors. eta vs tors. theta energy: -238.955 Dist. restrs. and SS energy: 51.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -2616.099387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2616.099387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2665.668457 (E_RNA) where: Base-Base interactions energy: -1824.789 where: short stacking energy: -776.181 Base-Backbone interact. energy: -0.847 local terms energy: -840.032734 where: bonds (distance) C4'-P energy: -152.491 bonds (distance) P-C4' energy: -164.801 flat angles C4'-P-C4' energy: -193.913 flat angles P-C4'-P energy: -101.085 tors. eta vs tors. theta energy: -227.743 Dist. restrs. and SS energy: 49.569 (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: 8 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -2566.834345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2566.834345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2615.388151 (E_RNA) where: Base-Base interactions energy: -1793.871 where: short stacking energy: -778.189 Base-Backbone interact. energy: -3.570 local terms energy: -817.947183 where: bonds (distance) C4'-P energy: -132.899 bonds (distance) P-C4' energy: -144.527 flat angles C4'-P-C4' energy: -186.479 flat angles P-C4'-P energy: -111.625 tors. eta vs tors. theta energy: -242.417 Dist. restrs. and SS energy: 48.554 (S_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: -2466.277573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2466.277573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2522.375787 (E_RNA) where: Base-Base interactions energy: -1714.836 where: short stacking energy: -738.233 Base-Backbone interact. energy: 2.344 local terms energy: -809.883378 where: bonds (distance) C4'-P energy: -139.163 bonds (distance) P-C4' energy: -147.323 flat angles C4'-P-C4' energy: -187.719 flat angles P-C4'-P energy: -114.431 tors. eta vs tors. theta energy: -221.248 Dist. restrs. and SS energy: 56.098 (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: 6 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -2445.173322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2445.173322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2494.981730 (E_RNA) where: Base-Base interactions energy: -1692.712 where: short stacking energy: -717.754 Base-Backbone interact. energy: -2.173 local terms energy: -800.096485 where: bonds (distance) C4'-P energy: -146.806 bonds (distance) P-C4' energy: -149.560 flat angles C4'-P-C4' energy: -169.436 flat angles P-C4'-P energy: -118.522 tors. eta vs tors. theta energy: -215.772 Dist. restrs. and SS energy: 49.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -2313.957049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.957049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2363.925342 (E_RNA) where: Base-Base interactions energy: -1599.535 where: short stacking energy: -679.752 Base-Backbone interact. energy: -2.859 local terms energy: -761.531839 where: bonds (distance) C4'-P energy: -146.531 bonds (distance) P-C4' energy: -145.948 flat angles C4'-P-C4' energy: -179.601 flat angles P-C4'-P energy: -101.660 tors. eta vs tors. theta energy: -187.792 Dist. restrs. and SS energy: 49.968 (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: 2 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -2145.484177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.484177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.188833 (E_RNA) where: Base-Base interactions energy: -1491.179 where: short stacking energy: -624.893 Base-Backbone interact. energy: -2.066 local terms energy: -706.943618 where: bonds (distance) C4'-P energy: -139.070 bonds (distance) P-C4' energy: -150.963 flat angles C4'-P-C4' energy: -139.781 flat angles P-C4'-P energy: -97.953 tors. eta vs tors. theta energy: -179.177 Dist. restrs. and SS energy: 54.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -2136.940485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.940485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.502510 (E_RNA) where: Base-Base interactions energy: -1494.488 where: short stacking energy: -607.047 Base-Backbone interact. energy: 0.232 local terms energy: -702.246505 where: bonds (distance) C4'-P energy: -131.141 bonds (distance) P-C4' energy: -131.986 flat angles C4'-P-C4' energy: -150.561 flat angles P-C4'-P energy: -110.354 tors. eta vs tors. theta energy: -178.204 Dist. restrs. and SS energy: 59.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -1911.671215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.671215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.867541 (E_RNA) where: Base-Base interactions energy: -1359.569 where: short stacking energy: -590.889 Base-Backbone interact. energy: 6.444 local terms energy: -632.742913 where: bonds (distance) C4'-P energy: -106.633 bonds (distance) P-C4' energy: -123.039 flat angles C4'-P-C4' energy: -145.652 flat angles P-C4'-P energy: -92.098 tors. eta vs tors. theta energy: -165.321 Dist. restrs. and SS energy: 74.196 (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: 57 Temperature: 1.350000 Total energy: -1662.343851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.343851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.292727 (E_RNA) where: Base-Base interactions energy: -1187.760 where: short stacking energy: -496.349 Base-Backbone interact. energy: -1.322 local terms energy: -548.210701 where: bonds (distance) C4'-P energy: -108.468 bonds (distance) P-C4' energy: -120.357 flat angles C4'-P-C4' energy: -132.376 flat angles P-C4'-P energy: -68.610 tors. eta vs tors. theta energy: -118.399 Dist. restrs. and SS energy: 74.949 (S_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: 58 Temperature: 0.900000 Total energy: -2802.260807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2802.260807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2852.582195 (E_RNA) where: Base-Base interactions energy: -1995.734 where: short stacking energy: -852.266 Base-Backbone interact. energy: 1.827 local terms energy: -858.675725 where: bonds (distance) C4'-P energy: -156.357 bonds (distance) P-C4' energy: -144.112 flat angles C4'-P-C4' energy: -186.108 flat angles P-C4'-P energy: -130.315 tors. eta vs tors. theta energy: -241.784 Dist. restrs. and SS energy: 50.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -2623.967299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2623.967299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2673.050266 (E_RNA) where: Base-Base interactions energy: -1834.562 where: short stacking energy: -772.126 Base-Backbone interact. energy: -1.901 local terms energy: -836.586738 where: bonds (distance) C4'-P energy: -170.357 bonds (distance) P-C4' energy: -143.315 flat angles C4'-P-C4' energy: -174.269 flat angles P-C4'-P energy: -125.286 tors. eta vs tors. theta energy: -223.359 Dist. restrs. and SS energy: 49.083 (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: 8 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -2563.989191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2563.989191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2621.748877 (E_RNA) where: Base-Base interactions energy: -1781.797 where: short stacking energy: -780.949 Base-Backbone interact. energy: 0.558 local terms energy: -840.510212 where: bonds (distance) C4'-P energy: -148.170 bonds (distance) P-C4' energy: -164.456 flat angles C4'-P-C4' energy: -176.420 flat angles P-C4'-P energy: -112.365 tors. eta vs tors. theta energy: -239.099 Dist. restrs. and SS energy: 57.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -2474.169935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2474.169935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2528.340240 (E_RNA) where: Base-Base interactions energy: -1733.058 where: short stacking energy: -745.503 Base-Backbone interact. energy: -2.007 local terms energy: -793.276054 where: bonds (distance) C4'-P energy: -126.678 bonds (distance) P-C4' energy: -152.648 flat angles C4'-P-C4' energy: -179.312 flat angles P-C4'-P energy: -117.858 tors. eta vs tors. theta energy: -216.781 Dist. restrs. and SS energy: 54.170 (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: 6 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -2371.938272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2371.938272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.077448 (E_RNA) where: Base-Base interactions energy: -1673.153 where: short stacking energy: -685.934 Base-Backbone interact. energy: 1.784 local terms energy: -754.707829 where: bonds (distance) C4'-P energy: -127.463 bonds (distance) P-C4' energy: -132.462 flat angles C4'-P-C4' energy: -165.549 flat angles P-C4'-P energy: -117.099 tors. eta vs tors. theta energy: -212.134 Dist. restrs. and SS energy: 54.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -2342.476389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2342.476389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2391.200995 (E_RNA) where: Base-Base interactions energy: -1645.980 where: short stacking energy: -707.045 Base-Backbone interact. energy: 1.115 local terms energy: -746.335618 where: bonds (distance) C4'-P energy: -134.871 bonds (distance) P-C4' energy: -142.031 flat angles C4'-P-C4' energy: -162.571 flat angles P-C4'-P energy: -110.432 tors. eta vs tors. theta energy: -196.430 Dist. restrs. and SS energy: 48.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -2210.438568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.438568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2263.116968 (E_RNA) where: Base-Base interactions energy: -1571.210 where: short stacking energy: -660.252 Base-Backbone interact. energy: 1.048 local terms energy: -692.955829 where: bonds (distance) C4'-P energy: -110.770 bonds (distance) P-C4' energy: -137.558 flat angles C4'-P-C4' energy: -160.496 flat angles P-C4'-P energy: -95.493 tors. eta vs tors. theta energy: -188.639 Dist. restrs. and SS energy: 52.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -2042.784715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.784715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.017790 (E_RNA) where: Base-Base interactions energy: -1464.567 where: short stacking energy: -633.387 Base-Backbone interact. energy: 3.505 local terms energy: -640.955788 where: bonds (distance) C4'-P energy: -118.393 bonds (distance) P-C4' energy: -124.927 flat angles C4'-P-C4' energy: -126.458 flat angles P-C4'-P energy: -92.345 tors. eta vs tors. theta energy: -178.833 Dist. restrs. and SS energy: 59.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -1895.229464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.229464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.392053 (E_RNA) where: Base-Base interactions energy: -1344.819 where: short stacking energy: -600.656 Base-Backbone interact. energy: -0.822 local terms energy: -609.751328 where: bonds (distance) C4'-P energy: -108.835 bonds (distance) P-C4' energy: -126.600 flat angles C4'-P-C4' energy: -125.429 flat angles P-C4'-P energy: -87.646 tors. eta vs tors. theta energy: -161.242 Dist. restrs. and SS energy: 60.163 (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: 4 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -1625.270588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.270588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.050269 (E_RNA) where: Base-Base interactions energy: -1143.904 where: short stacking energy: -455.020 Base-Backbone interact. energy: 0.717 local terms energy: -546.863530 where: bonds (distance) C4'-P energy: -129.352 bonds (distance) P-C4' energy: -127.529 flat angles C4'-P-C4' energy: -106.076 flat angles P-C4'-P energy: -74.680 tors. eta vs tors. theta energy: -109.227 Dist. restrs. and SS energy: 64.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -2768.128590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2768.128590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2822.532337 (E_RNA) where: Base-Base interactions energy: -1957.887 where: short stacking energy: -831.035 Base-Backbone interact. energy: -3.502 local terms energy: -861.144147 where: bonds (distance) C4'-P energy: -147.837 bonds (distance) P-C4' energy: -156.594 flat angles C4'-P-C4' energy: -188.329 flat angles P-C4'-P energy: -134.030 tors. eta vs tors. theta energy: -234.355 Dist. restrs. and SS energy: 54.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -2588.198810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2588.198810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2637.222865 (E_RNA) where: Base-Base interactions energy: -1802.220 where: short stacking energy: -765.915 Base-Backbone interact. energy: -3.711 local terms energy: -831.292028 where: bonds (distance) C4'-P energy: -150.019 bonds (distance) P-C4' energy: -155.730 flat angles C4'-P-C4' energy: -177.285 flat angles P-C4'-P energy: -129.931 tors. eta vs tors. theta energy: -218.327 Dist. restrs. and SS energy: 49.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -2642.007088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2642.007088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2696.831089 (E_RNA) where: Base-Base interactions energy: -1835.820 where: short stacking energy: -794.951 Base-Backbone interact. energy: -0.980 local terms energy: -860.031409 where: bonds (distance) C4'-P energy: -159.860 bonds (distance) P-C4' energy: -158.936 flat angles C4'-P-C4' energy: -186.675 flat angles P-C4'-P energy: -118.571 tors. eta vs tors. theta energy: -235.990 Dist. restrs. and SS energy: 54.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -2465.490864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2465.490864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2516.290540 (E_RNA) where: Base-Base interactions energy: -1723.228 where: short stacking energy: -748.006 Base-Backbone interact. energy: -4.348 local terms energy: -788.714461 where: bonds (distance) C4'-P energy: -128.932 bonds (distance) P-C4' energy: -146.585 flat angles C4'-P-C4' energy: -177.701 flat angles P-C4'-P energy: -112.586 tors. eta vs tors. theta energy: -222.910 Dist. restrs. and SS energy: 50.800 (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: 6 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -2387.278477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2387.278477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.679404 (E_RNA) where: Base-Base interactions energy: -1674.687 where: short stacking energy: -688.708 Base-Backbone interact. energy: -3.155 local terms energy: -755.837158 where: bonds (distance) C4'-P energy: -146.025 bonds (distance) P-C4' energy: -141.749 flat angles C4'-P-C4' energy: -157.397 flat angles P-C4'-P energy: -111.290 tors. eta vs tors. theta energy: -199.377 Dist. restrs. and SS energy: 46.401 (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: 10 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -2327.769111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2327.769111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.329942 (E_RNA) where: Base-Base interactions energy: -1632.619 where: short stacking energy: -711.373 Base-Backbone interact. energy: -0.812 local terms energy: -747.899149 where: bonds (distance) C4'-P energy: -120.931 bonds (distance) P-C4' energy: -143.328 flat angles C4'-P-C4' energy: -155.543 flat angles P-C4'-P energy: -107.775 tors. eta vs tors. theta energy: -220.322 Dist. restrs. and SS energy: 53.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -2207.539181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.539181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.469487 (E_RNA) where: Base-Base interactions energy: -1553.819 where: short stacking energy: -647.217 Base-Backbone interact. energy: -2.853 local terms energy: -702.796869 where: bonds (distance) C4'-P energy: -136.790 bonds (distance) P-C4' energy: -129.854 flat angles C4'-P-C4' energy: -164.422 flat angles P-C4'-P energy: -91.852 tors. eta vs tors. theta energy: -179.878 Dist. restrs. and SS energy: 51.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -2082.090113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.090113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.266244 (E_RNA) where: Base-Base interactions energy: -1450.542 where: short stacking energy: -596.479 Base-Backbone interact. energy: -3.493 local terms energy: -687.230846 where: bonds (distance) C4'-P energy: -138.677 bonds (distance) P-C4' energy: -132.735 flat angles C4'-P-C4' energy: -151.675 flat angles P-C4'-P energy: -96.120 tors. eta vs tors. theta energy: -168.024 Dist. restrs. and SS energy: 59.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -1914.040986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.040986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.914799 (E_RNA) where: Base-Base interactions energy: -1341.713 where: short stacking energy: -543.801 Base-Backbone interact. energy: -2.628 local terms energy: -634.573879 where: bonds (distance) C4'-P energy: -119.395 bonds (distance) P-C4' energy: -131.550 flat angles C4'-P-C4' energy: -135.417 flat angles P-C4'-P energy: -83.550 tors. eta vs tors. theta energy: -164.663 Dist. restrs. and SS energy: 64.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -1730.570543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.570543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1795.611225 (E_RNA) where: Base-Base interactions energy: -1222.732 where: short stacking energy: -478.872 Base-Backbone interact. energy: 3.331 local terms energy: -576.209970 where: bonds (distance) C4'-P energy: -128.734 bonds (distance) P-C4' energy: -130.568 flat angles C4'-P-C4' energy: -129.239 flat angles P-C4'-P energy: -69.988 tors. eta vs tors. theta energy: -117.681 Dist. restrs. and SS energy: 65.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -2802.440832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2802.440832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2851.424829 (E_RNA) where: Base-Base interactions energy: -1962.743 where: short stacking energy: -840.365 Base-Backbone interact. energy: -0.770 local terms energy: -887.911879 where: bonds (distance) C4'-P energy: -144.659 bonds (distance) P-C4' energy: -174.694 flat angles C4'-P-C4' energy: -186.835 flat angles P-C4'-P energy: -127.335 tors. eta vs tors. theta energy: -254.388 Dist. restrs. and SS energy: 48.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -2610.252653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2610.252653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2661.766282 (E_RNA) where: Base-Base interactions energy: -1825.850 where: short stacking energy: -778.915 Base-Backbone interact. energy: -2.762 local terms energy: -833.154210 where: bonds (distance) C4'-P energy: -136.248 bonds (distance) P-C4' energy: -155.166 flat angles C4'-P-C4' energy: -178.420 flat angles P-C4'-P energy: -135.768 tors. eta vs tors. theta energy: -227.553 Dist. restrs. and SS energy: 51.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -2608.854950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2608.854950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2660.807012 (E_RNA) where: Base-Base interactions energy: -1815.044 where: short stacking energy: -754.411 Base-Backbone interact. energy: -5.731 local terms energy: -840.032074 where: bonds (distance) C4'-P energy: -145.276 bonds (distance) P-C4' energy: -160.536 flat angles C4'-P-C4' energy: -183.293 flat angles P-C4'-P energy: -108.354 tors. eta vs tors. theta energy: -242.573 Dist. restrs. and SS energy: 51.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -2484.884564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2484.884564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2534.570171 (E_RNA) where: Base-Base interactions energy: -1711.834 where: short stacking energy: -742.432 Base-Backbone interact. energy: -4.903 local terms energy: -817.832675 where: bonds (distance) C4'-P energy: -145.926 bonds (distance) P-C4' energy: -145.384 flat angles C4'-P-C4' energy: -177.575 flat angles P-C4'-P energy: -129.871 tors. eta vs tors. theta energy: -219.077 Dist. restrs. and SS energy: 49.686 (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: 6 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -2436.660985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.660985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2492.256364 (E_RNA) where: Base-Base interactions energy: -1704.965 where: short stacking energy: -710.896 Base-Backbone interact. energy: -0.980 local terms energy: -786.311391 where: bonds (distance) C4'-P energy: -141.260 bonds (distance) P-C4' energy: -142.116 flat angles C4'-P-C4' energy: -173.069 flat angles P-C4'-P energy: -120.703 tors. eta vs tors. theta energy: -209.163 Dist. restrs. and SS energy: 55.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -2308.511577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.511577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2360.677351 (E_RNA) where: Base-Base interactions energy: -1618.779 where: short stacking energy: -687.682 Base-Backbone interact. energy: -0.649 local terms energy: -741.249769 where: bonds (distance) C4'-P energy: -145.278 bonds (distance) P-C4' energy: -140.648 flat angles C4'-P-C4' energy: -148.695 flat angles P-C4'-P energy: -105.612 tors. eta vs tors. theta energy: -201.017 Dist. restrs. and SS energy: 52.166 (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: 3 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -2264.042726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2264.042726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2315.992946 (E_RNA) where: Base-Base interactions energy: -1580.204 where: short stacking energy: -670.184 Base-Backbone interact. energy: 1.151 local terms energy: -736.940240 where: bonds (distance) C4'-P energy: -126.821 bonds (distance) P-C4' energy: -144.892 flat angles C4'-P-C4' energy: -158.201 flat angles P-C4'-P energy: -99.586 tors. eta vs tors. theta energy: -207.441 Dist. restrs. and SS energy: 51.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -2072.100916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.100916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.118657 (E_RNA) where: Base-Base interactions energy: -1463.063 where: short stacking energy: -594.169 Base-Backbone interact. energy: 2.629 local terms energy: -671.684621 where: bonds (distance) C4'-P energy: -145.519 bonds (distance) P-C4' energy: -103.138 flat angles C4'-P-C4' energy: -153.622 flat angles P-C4'-P energy: -92.359 tors. eta vs tors. theta energy: -177.047 Dist. restrs. and SS energy: 60.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -1914.846990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.846990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.311619 (E_RNA) where: Base-Base interactions energy: -1355.266 where: short stacking energy: -558.333 Base-Backbone interact. energy: -0.126 local terms energy: -620.920277 where: bonds (distance) C4'-P energy: -113.943 bonds (distance) P-C4' energy: -149.970 flat angles C4'-P-C4' energy: -127.698 flat angles P-C4'-P energy: -76.805 tors. eta vs tors. theta energy: -152.505 Dist. restrs. and SS energy: 61.465 (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: 60 Temperature: 1.350000 Total energy: -1661.116616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.116616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.789038 (E_RNA) where: Base-Base interactions energy: -1178.328 where: short stacking energy: -492.043 Base-Backbone interact. energy: -4.670 local terms energy: -546.791443 where: bonds (distance) C4'-P energy: -122.828 bonds (distance) P-C4' energy: -131.756 flat angles C4'-P-C4' energy: -128.597 flat angles P-C4'-P energy: -58.597 tors. eta vs tors. theta energy: -105.015 Dist. restrs. and SS energy: 68.672 (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: 9 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -2758.767078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2758.767078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2809.043329 (E_RNA) where: Base-Base interactions energy: -1920.864 where: short stacking energy: -815.224 Base-Backbone interact. energy: 0.925 local terms energy: -889.103953 where: bonds (distance) C4'-P energy: -164.096 bonds (distance) P-C4' energy: -174.740 flat angles C4'-P-C4' energy: -185.810 flat angles P-C4'-P energy: -133.892 tors. eta vs tors. theta energy: -230.566 Dist. restrs. and SS energy: 50.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -2688.326024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2688.326024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2741.607398 (E_RNA) where: Base-Base interactions energy: -1883.177 where: short stacking energy: -815.240 Base-Backbone interact. energy: -2.841 local terms energy: -855.589154 where: bonds (distance) C4'-P energy: -145.056 bonds (distance) P-C4' energy: -164.643 flat angles C4'-P-C4' energy: -179.867 flat angles P-C4'-P energy: -124.717 tors. eta vs tors. theta energy: -241.306 Dist. restrs. and SS energy: 53.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -2568.721919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2568.721919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2615.081001 (E_RNA) where: Base-Base interactions energy: -1817.358 where: short stacking energy: -769.496 Base-Backbone interact. energy: -0.931 local terms energy: -796.791389 where: bonds (distance) C4'-P energy: -149.908 bonds (distance) P-C4' energy: -140.400 flat angles C4'-P-C4' energy: -177.567 flat angles P-C4'-P energy: -102.363 tors. eta vs tors. theta energy: -226.553 Dist. restrs. and SS energy: 46.359 (S_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: -2462.825014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2462.825014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2512.515844 (E_RNA) where: Base-Base interactions energy: -1713.308 where: short stacking energy: -754.397 Base-Backbone interact. energy: -3.047 local terms energy: -796.161186 where: bonds (distance) C4'-P energy: -126.867 bonds (distance) P-C4' energy: -150.311 flat angles C4'-P-C4' energy: -161.813 flat angles P-C4'-P energy: -124.416 tors. eta vs tors. theta energy: -232.754 Dist. restrs. and SS energy: 49.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -2411.447115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2411.447115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2462.580010 (E_RNA) where: Base-Base interactions energy: -1667.464 where: short stacking energy: -699.952 Base-Backbone interact. energy: 0.676 local terms energy: -795.792228 where: bonds (distance) C4'-P energy: -150.761 bonds (distance) P-C4' energy: -135.770 flat angles C4'-P-C4' energy: -172.610 flat angles P-C4'-P energy: -107.262 tors. eta vs tors. theta energy: -229.390 Dist. restrs. and SS energy: 51.133 (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: 10 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -2315.525303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2315.525303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2368.527663 (E_RNA) where: Base-Base interactions energy: -1650.924 where: short stacking energy: -687.073 Base-Backbone interact. energy: -1.367 local terms energy: -716.236837 where: bonds (distance) C4'-P energy: -122.526 bonds (distance) P-C4' energy: -127.638 flat angles C4'-P-C4' energy: -158.611 flat angles P-C4'-P energy: -102.864 tors. eta vs tors. theta energy: -204.598 Dist. restrs. and SS energy: 53.002 (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: 3 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -2231.998114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.998114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.700598 (E_RNA) where: Base-Base interactions energy: -1563.163 where: short stacking energy: -665.762 Base-Backbone interact. energy: 3.375 local terms energy: -733.912462 where: bonds (distance) C4'-P energy: -142.519 bonds (distance) P-C4' energy: -153.610 flat angles C4'-P-C4' energy: -152.412 flat angles P-C4'-P energy: -85.891 tors. eta vs tors. theta energy: -199.480 Dist. restrs. and SS energy: 61.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -2054.020601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.020601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.095285 (E_RNA) where: Base-Base interactions energy: -1422.618 where: short stacking energy: -585.850 Base-Backbone interact. energy: -2.295 local terms energy: -691.182862 where: bonds (distance) C4'-P energy: -138.542 bonds (distance) P-C4' energy: -150.646 flat angles C4'-P-C4' energy: -138.396 flat angles P-C4'-P energy: -91.651 tors. eta vs tors. theta energy: -171.947 Dist. restrs. and SS energy: 62.075 (S_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: 61 Temperature: 1.300000 Total energy: -1960.575182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.575182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.190158 (E_RNA) where: Base-Base interactions energy: -1412.026 where: short stacking energy: -555.500 Base-Backbone interact. energy: 8.525 local terms energy: -617.689284 where: bonds (distance) C4'-P energy: -123.450 bonds (distance) P-C4' energy: -125.118 flat angles C4'-P-C4' energy: -146.144 flat angles P-C4'-P energy: -80.659 tors. eta vs tors. theta energy: -142.318 Dist. restrs. and SS energy: 60.615 (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: 4 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -1705.312797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.312797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1778.538378 (E_RNA) where: Base-Base interactions energy: -1203.977 where: short stacking energy: -488.841 Base-Backbone interact. energy: 2.970 local terms energy: -577.531385 where: bonds (distance) C4'-P energy: -112.820 bonds (distance) P-C4' energy: -124.279 flat angles C4'-P-C4' energy: -132.618 flat angles P-C4'-P energy: -75.534 tors. eta vs tors. theta energy: -132.280 Dist. restrs. and SS energy: 73.226 (S_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: 62 Temperature: 0.900000 Total energy: -2745.316863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2745.316863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2794.840099 (E_RNA) where: Base-Base interactions energy: -1910.242 where: short stacking energy: -815.024 Base-Backbone interact. energy: -1.798 local terms energy: -882.800133 where: bonds (distance) C4'-P energy: -158.424 bonds (distance) P-C4' energy: -166.006 flat angles C4'-P-C4' energy: -187.843 flat angles P-C4'-P energy: -123.891 tors. eta vs tors. theta energy: -246.636 Dist. restrs. and SS energy: 49.523 (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: 8 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -2661.788140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2661.788140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2712.428315 (E_RNA) where: Base-Base interactions energy: -1871.302 where: short stacking energy: -803.012 Base-Backbone interact. energy: -2.525 local terms energy: -838.600485 where: bonds (distance) C4'-P energy: -156.597 bonds (distance) P-C4' energy: -149.143 flat angles C4'-P-C4' energy: -165.793 flat angles P-C4'-P energy: -122.565 tors. eta vs tors. theta energy: -244.502 Dist. restrs. and SS energy: 50.640 (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: 62 Temperature: 1.000000 Total energy: -2561.463169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2561.463169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2608.261200 (E_RNA) where: Base-Base interactions energy: -1768.538 where: short stacking energy: -756.974 Base-Backbone interact. energy: -1.808 local terms energy: -837.915323 where: bonds (distance) C4'-P energy: -158.301 bonds (distance) P-C4' energy: -169.179 flat angles C4'-P-C4' energy: -176.950 flat angles P-C4'-P energy: -112.600 tors. eta vs tors. theta energy: -220.886 Dist. restrs. and SS energy: 46.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -2448.993922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2448.993922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2505.792246 (E_RNA) where: Base-Base interactions energy: -1720.235 where: short stacking energy: -743.862 Base-Backbone interact. energy: 0.133 local terms energy: -785.690419 where: bonds (distance) C4'-P energy: -137.974 bonds (distance) P-C4' energy: -148.985 flat angles C4'-P-C4' energy: -179.748 flat angles P-C4'-P energy: -114.055 tors. eta vs tors. theta energy: -204.929 Dist. restrs. and SS energy: 56.798 (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: 62 Temperature: 1.100000 Total energy: -2427.240426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2427.240426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2477.793517 (E_RNA) where: Base-Base interactions energy: -1744.302 where: short stacking energy: -727.119 Base-Backbone interact. energy: 1.125 local terms energy: -734.616096 where: bonds (distance) C4'-P energy: -125.145 bonds (distance) P-C4' energy: -135.788 flat angles C4'-P-C4' energy: -167.974 flat angles P-C4'-P energy: -104.844 tors. eta vs tors. theta energy: -200.866 Dist. restrs. and SS energy: 50.553 (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: 10 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -2292.590935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.590935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.446231 (E_RNA) where: Base-Base interactions energy: -1619.975 where: short stacking energy: -677.698 Base-Backbone interact. energy: 9.239 local terms energy: -732.710353 where: bonds (distance) C4'-P energy: -141.848 bonds (distance) P-C4' energy: -132.696 flat angles C4'-P-C4' energy: -167.488 flat angles P-C4'-P energy: -93.242 tors. eta vs tors. theta energy: -197.437 Dist. restrs. and SS energy: 50.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -2251.277089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.277089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.955288 (E_RNA) where: Base-Base interactions energy: -1580.826 where: short stacking energy: -657.378 Base-Backbone interact. energy: -5.522 local terms energy: -718.607539 where: bonds (distance) C4'-P energy: -102.409 bonds (distance) P-C4' energy: -129.360 flat angles C4'-P-C4' energy: -166.621 flat angles P-C4'-P energy: -115.190 tors. eta vs tors. theta energy: -205.028 Dist. restrs. and SS energy: 53.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -2105.340269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.340269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.603988 (E_RNA) where: Base-Base interactions energy: -1488.568 where: short stacking energy: -630.467 Base-Backbone interact. energy: 1.266 local terms energy: -667.302501 where: bonds (distance) C4'-P energy: -114.927 bonds (distance) P-C4' energy: -132.121 flat angles C4'-P-C4' energy: -150.594 flat angles P-C4'-P energy: -84.429 tors. eta vs tors. theta energy: -185.231 Dist. restrs. and SS energy: 49.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -1921.148722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.148722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.465386 (E_RNA) where: Base-Base interactions energy: -1354.798 where: short stacking energy: -566.183 Base-Backbone interact. energy: -1.870 local terms energy: -640.797741 where: bonds (distance) C4'-P energy: -127.572 bonds (distance) P-C4' energy: -116.873 flat angles C4'-P-C4' energy: -142.360 flat angles P-C4'-P energy: -91.514 tors. eta vs tors. theta energy: -162.479 Dist. restrs. and SS energy: 76.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -1854.614733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.614733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.793590 (E_RNA) where: Base-Base interactions energy: -1350.607 where: short stacking energy: -558.854 Base-Backbone interact. energy: -0.611 local terms energy: -563.575467 where: bonds (distance) C4'-P energy: -98.020 bonds (distance) P-C4' energy: -106.544 flat angles C4'-P-C4' energy: -136.658 flat angles P-C4'-P energy: -67.498 tors. eta vs tors. theta energy: -154.855 Dist. restrs. and SS energy: 60.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -2742.950677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2742.950677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2793.072404 (E_RNA) where: Base-Base interactions energy: -1922.987 where: short stacking energy: -816.468 Base-Backbone interact. energy: -0.077 local terms energy: -870.008257 where: bonds (distance) C4'-P energy: -158.521 bonds (distance) P-C4' energy: -153.673 flat angles C4'-P-C4' energy: -185.858 flat angles P-C4'-P energy: -133.335 tors. eta vs tors. theta energy: -238.621 Dist. restrs. and SS energy: 50.122 (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: 8 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -2685.059284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2685.059284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2735.669306 (E_RNA) where: Base-Base interactions energy: -1863.144 where: short stacking energy: -795.116 Base-Backbone interact. energy: -3.167 local terms energy: -869.358415 where: bonds (distance) C4'-P energy: -147.518 bonds (distance) P-C4' energy: -169.775 flat angles C4'-P-C4' energy: -177.899 flat angles P-C4'-P energy: -123.520 tors. eta vs tors. theta energy: -250.648 Dist. restrs. and SS energy: 50.610 (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: 63 Temperature: 1.000000 Total energy: -2580.492907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2580.492907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2633.202874 (E_RNA) where: Base-Base interactions energy: -1818.424 where: short stacking energy: -770.953 Base-Backbone interact. energy: -4.358 local terms energy: -810.420493 where: bonds (distance) C4'-P energy: -151.936 bonds (distance) P-C4' energy: -140.438 flat angles C4'-P-C4' energy: -187.721 flat angles P-C4'-P energy: -104.922 tors. eta vs tors. theta energy: -225.404 Dist. restrs. and SS energy: 52.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -2497.410165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2497.410165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2547.668115 (E_RNA) where: Base-Base interactions energy: -1743.521 where: short stacking energy: -726.261 Base-Backbone interact. energy: -1.968 local terms energy: -802.179098 where: bonds (distance) C4'-P energy: -144.759 bonds (distance) P-C4' energy: -157.207 flat angles C4'-P-C4' energy: -168.151 flat angles P-C4'-P energy: -112.225 tors. eta vs tors. theta energy: -219.838 Dist. restrs. and SS energy: 50.258 (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: 6 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -2429.093103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2429.093103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2486.029711 (E_RNA) where: Base-Base interactions energy: -1708.744 where: short stacking energy: -707.984 Base-Backbone interact. energy: -0.796 local terms energy: -776.489575 where: bonds (distance) C4'-P energy: -142.501 bonds (distance) P-C4' energy: -143.105 flat angles C4'-P-C4' energy: -178.301 flat angles P-C4'-P energy: -103.822 tors. eta vs tors. theta energy: -208.760 Dist. restrs. and SS energy: 56.937 (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: 10 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -2300.045055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2300.045055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2353.436514 (E_RNA) where: Base-Base interactions energy: -1620.550 where: short stacking energy: -683.344 Base-Backbone interact. energy: -2.358 local terms energy: -730.528788 where: bonds (distance) C4'-P energy: -119.851 bonds (distance) P-C4' energy: -130.588 flat angles C4'-P-C4' energy: -154.158 flat angles P-C4'-P energy: -120.580 tors. eta vs tors. theta energy: -205.351 Dist. restrs. and SS energy: 53.391 (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: 3 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -2200.277144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.277144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.092991 (E_RNA) where: Base-Base interactions energy: -1567.792 where: short stacking energy: -629.892 Base-Backbone interact. energy: -1.317 local terms energy: -686.983366 where: bonds (distance) C4'-P energy: -127.292 bonds (distance) P-C4' energy: -134.554 flat angles C4'-P-C4' energy: -146.020 flat angles P-C4'-P energy: -77.851 tors. eta vs tors. theta energy: -201.266 Dist. restrs. and SS energy: 55.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -1990.085015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.085015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.133285 (E_RNA) where: Base-Base interactions energy: -1419.193 where: short stacking energy: -569.685 Base-Backbone interact. energy: -1.695 local terms energy: -633.245683 where: bonds (distance) C4'-P energy: -134.114 bonds (distance) P-C4' energy: -124.552 flat angles C4'-P-C4' energy: -135.950 flat angles P-C4'-P energy: -82.486 tors. eta vs tors. theta energy: -156.145 Dist. restrs. and SS energy: 64.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -2060.265975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.265975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.873348 (E_RNA) where: Base-Base interactions energy: -1461.358 where: short stacking energy: -617.854 Base-Backbone interact. energy: 1.566 local terms energy: -645.082103 where: bonds (distance) C4'-P energy: -121.670 bonds (distance) P-C4' energy: -131.405 flat angles C4'-P-C4' energy: -146.446 flat angles P-C4'-P energy: -73.793 tors. eta vs tors. theta energy: -171.768 Dist. restrs. and SS energy: 44.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -1791.069707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1791.069707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.747351 (E_RNA) where: Base-Base interactions energy: -1249.630 where: short stacking energy: -530.686 Base-Backbone interact. energy: -0.532 local terms energy: -617.585288 where: bonds (distance) C4'-P energy: -110.548 bonds (distance) P-C4' energy: -145.349 flat angles C4'-P-C4' energy: -143.228 flat angles P-C4'-P energy: -80.837 tors. eta vs tors. theta energy: -137.624 Dist. restrs. and SS energy: 76.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -2774.188254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2774.188254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2824.645339 (E_RNA) where: Base-Base interactions energy: -1943.411 where: short stacking energy: -799.646 Base-Backbone interact. energy: -6.474 local terms energy: -874.760582 where: bonds (distance) C4'-P energy: -167.553 bonds (distance) P-C4' energy: -159.256 flat angles C4'-P-C4' energy: -181.893 flat angles P-C4'-P energy: -126.976 tors. eta vs tors. theta energy: -239.082 Dist. restrs. and SS energy: 50.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -2687.319841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2687.319841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2740.260050 (E_RNA) where: Base-Base interactions energy: -1868.691 where: short stacking energy: -795.896 Base-Backbone interact. energy: -3.490 local terms energy: -868.079745 where: bonds (distance) C4'-P energy: -151.800 bonds (distance) P-C4' energy: -154.113 flat angles C4'-P-C4' energy: -193.259 flat angles P-C4'-P energy: -128.374 tors. eta vs tors. theta energy: -240.533 Dist. restrs. and SS energy: 52.940 (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: 1 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -2584.131567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2584.131567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2637.583861 (E_RNA) where: Base-Base interactions energy: -1794.234 where: short stacking energy: -771.679 Base-Backbone interact. energy: -4.610 local terms energy: -838.739410 where: bonds (distance) C4'-P energy: -147.410 bonds (distance) P-C4' energy: -168.905 flat angles C4'-P-C4' energy: -181.759 flat angles P-C4'-P energy: -114.285 tors. eta vs tors. theta energy: -226.381 Dist. restrs. and SS energy: 53.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -2473.687053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2473.687053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2530.835488 (E_RNA) where: Base-Base interactions energy: -1709.464 where: short stacking energy: -752.085 Base-Backbone interact. energy: -0.465 local terms energy: -820.906491 where: bonds (distance) C4'-P energy: -147.035 bonds (distance) P-C4' energy: -143.306 flat angles C4'-P-C4' energy: -184.925 flat angles P-C4'-P energy: -126.283 tors. eta vs tors. theta energy: -219.358 Dist. restrs. and SS energy: 57.148 (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: 6 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -2433.807095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2433.807095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2491.162070 (E_RNA) where: Base-Base interactions energy: -1734.092 where: short stacking energy: -696.901 Base-Backbone interact. energy: -2.709 local terms energy: -754.360841 where: bonds (distance) C4'-P energy: -138.394 bonds (distance) P-C4' energy: -140.463 flat angles C4'-P-C4' energy: -157.683 flat angles P-C4'-P energy: -105.882 tors. eta vs tors. theta energy: -211.939 Dist. restrs. and SS energy: 57.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -2356.178682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2356.178682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2401.467786 (E_RNA) where: Base-Base interactions energy: -1638.466 where: short stacking energy: -697.094 Base-Backbone interact. energy: -1.207 local terms energy: -761.794546 where: bonds (distance) C4'-P energy: -121.099 bonds (distance) P-C4' energy: -141.882 flat angles C4'-P-C4' energy: -166.673 flat angles P-C4'-P energy: -113.966 tors. eta vs tors. theta energy: -218.174 Dist. restrs. and SS energy: 45.289 (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: 3 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -2189.880937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.880937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.052352 (E_RNA) where: Base-Base interactions energy: -1563.312 where: short stacking energy: -679.271 Base-Backbone interact. energy: -0.498 local terms energy: -683.242296 where: bonds (distance) C4'-P energy: -144.744 bonds (distance) P-C4' energy: -106.037 flat angles C4'-P-C4' energy: -137.643 flat angles P-C4'-P energy: -97.822 tors. eta vs tors. theta energy: -196.996 Dist. restrs. and SS energy: 57.171 (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: 64 Temperature: 1.250000 Total energy: -1976.852315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.852315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.082817 (E_RNA) where: Base-Base interactions energy: -1382.960 where: short stacking energy: -592.888 Base-Backbone interact. energy: -5.297 local terms energy: -644.825532 where: bonds (distance) C4'-P energy: -98.571 bonds (distance) P-C4' energy: -135.205 flat angles C4'-P-C4' energy: -157.998 flat angles P-C4'-P energy: -83.403 tors. eta vs tors. theta energy: -169.649 Dist. restrs. and SS energy: 56.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -2021.071186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.071186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.529008 (E_RNA) where: Base-Base interactions energy: -1412.265 where: short stacking energy: -618.239 Base-Backbone interact. energy: 2.008 local terms energy: -653.272056 where: bonds (distance) C4'-P energy: -126.028 bonds (distance) P-C4' energy: -124.701 flat angles C4'-P-C4' energy: -141.034 flat angles P-C4'-P energy: -87.740 tors. eta vs tors. theta energy: -173.769 Dist. restrs. and SS energy: 42.458 (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: 64 Temperature: 1.350000 Total energy: -1764.893079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.893079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.349091 (E_RNA) where: Base-Base interactions energy: -1207.133 where: short stacking energy: -509.440 Base-Backbone interact. energy: -0.849 local terms energy: -623.367415 where: bonds (distance) C4'-P energy: -135.518 bonds (distance) P-C4' energy: -123.154 flat angles C4'-P-C4' energy: -127.944 flat angles P-C4'-P energy: -92.523 tors. eta vs tors. theta energy: -144.229 Dist. restrs. and SS energy: 66.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -2779.806710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2779.806710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2832.287402 (E_RNA) where: Base-Base interactions energy: -1956.430 where: short stacking energy: -808.435 Base-Backbone interact. energy: -2.377 local terms energy: -873.480406 where: bonds (distance) C4'-P energy: -148.563 bonds (distance) P-C4' energy: -173.788 flat angles C4'-P-C4' energy: -174.720 flat angles P-C4'-P energy: -140.478 tors. eta vs tors. theta energy: -235.931 Dist. restrs. and SS energy: 52.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -2679.692679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2679.692679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2729.621183 (E_RNA) where: Base-Base interactions energy: -1877.811 where: short stacking energy: -813.800 Base-Backbone interact. energy: -1.730 local terms energy: -850.080673 where: bonds (distance) C4'-P energy: -147.248 bonds (distance) P-C4' energy: -160.670 flat angles C4'-P-C4' energy: -185.901 flat angles P-C4'-P energy: -104.930 tors. eta vs tors. theta energy: -251.332 Dist. restrs. and SS energy: 49.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -2590.671703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2590.671703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2641.001629 (E_RNA) where: Base-Base interactions energy: -1812.659 where: short stacking energy: -760.783 Base-Backbone interact. energy: -2.803 local terms energy: -825.538951 where: bonds (distance) C4'-P energy: -151.737 bonds (distance) P-C4' energy: -145.911 flat angles C4'-P-C4' energy: -173.153 flat angles P-C4'-P energy: -127.405 tors. eta vs tors. theta energy: -227.333 Dist. restrs. and SS energy: 50.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -2513.590515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2513.590515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2569.884778 (E_RNA) where: Base-Base interactions energy: -1771.658 where: short stacking energy: -741.817 Base-Backbone interact. energy: -3.061 local terms energy: -795.165885 where: bonds (distance) C4'-P energy: -129.020 bonds (distance) P-C4' energy: -145.904 flat angles C4'-P-C4' energy: -184.946 flat angles P-C4'-P energy: -108.928 tors. eta vs tors. theta energy: -226.368 Dist. restrs. and SS energy: 56.294 (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: 5 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -2466.857645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2466.857645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2520.875455 (E_RNA) where: Base-Base interactions energy: -1706.376 where: short stacking energy: -741.253 Base-Backbone interact. energy: -0.625 local terms energy: -813.874323 where: bonds (distance) C4'-P energy: -137.016 bonds (distance) P-C4' energy: -155.999 flat angles C4'-P-C4' energy: -171.239 flat angles P-C4'-P energy: -118.237 tors. eta vs tors. theta energy: -231.383 Dist. restrs. and SS energy: 54.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -2285.760676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.760676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2337.494314 (E_RNA) where: Base-Base interactions energy: -1607.980 where: short stacking energy: -682.347 Base-Backbone interact. energy: 4.790 local terms energy: -734.303602 where: bonds (distance) C4'-P energy: -138.558 bonds (distance) P-C4' energy: -138.361 flat angles C4'-P-C4' energy: -156.279 flat angles P-C4'-P energy: -109.076 tors. eta vs tors. theta energy: -192.029 Dist. restrs. and SS energy: 51.734 (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: 65 Temperature: 1.200000 Total energy: -2219.186042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.186042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.223916 (E_RNA) where: Base-Base interactions energy: -1538.963 where: short stacking energy: -654.365 Base-Backbone interact. energy: -1.275 local terms energy: -731.986872 where: bonds (distance) C4'-P energy: -128.476 bonds (distance) P-C4' energy: -145.470 flat angles C4'-P-C4' energy: -155.867 flat angles P-C4'-P energy: -90.410 tors. eta vs tors. theta energy: -211.765 Dist. restrs. and SS energy: 53.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -2033.262263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.262263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.460979 (E_RNA) where: Base-Base interactions energy: -1413.056 where: short stacking energy: -622.126 Base-Backbone interact. energy: -1.390 local terms energy: -679.015300 where: bonds (distance) C4'-P energy: -133.563 bonds (distance) P-C4' energy: -137.312 flat angles C4'-P-C4' energy: -146.545 flat angles P-C4'-P energy: -95.976 tors. eta vs tors. theta energy: -165.619 Dist. restrs. and SS energy: 60.199 (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: 7 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -1918.060584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.060584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.053433 (E_RNA) where: Base-Base interactions energy: -1362.467 where: short stacking energy: -579.201 Base-Backbone interact. energy: -2.709 local terms energy: -609.877729 where: bonds (distance) C4'-P energy: -129.859 bonds (distance) P-C4' energy: -115.488 flat angles C4'-P-C4' energy: -128.702 flat angles P-C4'-P energy: -83.636 tors. eta vs tors. theta energy: -152.192 Dist. restrs. and SS energy: 56.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -1811.386652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.386652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.995106 (E_RNA) where: Base-Base interactions energy: -1290.809 where: short stacking energy: -517.062 Base-Backbone interact. energy: 2.966 local terms energy: -576.151971 where: bonds (distance) C4'-P energy: -104.869 bonds (distance) P-C4' energy: -121.613 flat angles C4'-P-C4' energy: -128.209 flat angles P-C4'-P energy: -86.640 tors. eta vs tors. theta energy: -134.819 Dist. restrs. and SS energy: 52.608 (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: 9 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -2766.496526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2766.496526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2819.928232 (E_RNA) where: Base-Base interactions energy: -1933.743 where: short stacking energy: -837.106 Base-Backbone interact. energy: -5.343 local terms energy: -880.841688 where: bonds (distance) C4'-P energy: -158.684 bonds (distance) P-C4' energy: -165.498 flat angles C4'-P-C4' energy: -178.773 flat angles P-C4'-P energy: -132.463 tors. eta vs tors. theta energy: -245.424 Dist. restrs. and SS energy: 53.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -2701.834672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2701.834672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2760.069935 (E_RNA) where: Base-Base interactions energy: -1879.809 where: short stacking energy: -778.702 Base-Backbone interact. energy: -2.784 local terms energy: -877.476821 where: bonds (distance) C4'-P energy: -164.504 bonds (distance) P-C4' energy: -165.431 flat angles C4'-P-C4' energy: -181.406 flat angles P-C4'-P energy: -125.841 tors. eta vs tors. theta energy: -240.296 Dist. restrs. and SS energy: 58.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -2609.398540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2609.398540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2660.724149 (E_RNA) where: Base-Base interactions energy: -1825.560 where: short stacking energy: -778.574 Base-Backbone interact. energy: 2.664 local terms energy: -837.828138 where: bonds (distance) C4'-P energy: -145.249 bonds (distance) P-C4' energy: -153.730 flat angles C4'-P-C4' energy: -181.832 flat angles P-C4'-P energy: -118.382 tors. eta vs tors. theta energy: -238.635 Dist. restrs. and SS energy: 51.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -2522.958553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2522.958553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2573.418220 (E_RNA) where: Base-Base interactions energy: -1785.995 where: short stacking energy: -771.428 Base-Backbone interact. energy: -1.966 local terms energy: -785.457360 where: bonds (distance) C4'-P energy: -144.168 bonds (distance) P-C4' energy: -141.940 flat angles C4'-P-C4' energy: -175.982 flat angles P-C4'-P energy: -100.775 tors. eta vs tors. theta energy: -222.592 Dist. restrs. and SS energy: 50.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -2398.989617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2398.989617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2449.542751 (E_RNA) where: Base-Base interactions energy: -1690.847 where: short stacking energy: -752.061 Base-Backbone interact. energy: 0.161 local terms energy: -758.856583 where: bonds (distance) C4'-P energy: -144.358 bonds (distance) P-C4' energy: -128.322 flat angles C4'-P-C4' energy: -151.410 flat angles P-C4'-P energy: -96.617 tors. eta vs tors. theta energy: -238.149 Dist. restrs. and SS energy: 50.553 (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: 10 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -2263.849139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2263.849139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.558909 (E_RNA) where: Base-Base interactions energy: -1591.001 where: short stacking energy: -674.920 Base-Backbone interact. energy: 4.865 local terms energy: -736.422823 where: bonds (distance) C4'-P energy: -118.950 bonds (distance) P-C4' energy: -145.504 flat angles C4'-P-C4' energy: -161.287 flat angles P-C4'-P energy: -111.559 tors. eta vs tors. theta energy: -199.123 Dist. restrs. and SS energy: 58.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -2229.726994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.726994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.440083 (E_RNA) where: Base-Base interactions energy: -1549.527 where: short stacking energy: -652.124 Base-Backbone interact. energy: -5.033 local terms energy: -727.879789 where: bonds (distance) C4'-P energy: -140.747 bonds (distance) P-C4' energy: -149.629 flat angles C4'-P-C4' energy: -163.466 flat angles P-C4'-P energy: -95.222 tors. eta vs tors. theta energy: -178.817 Dist. restrs. and SS energy: 52.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -2042.065576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.065576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.425582 (E_RNA) where: Base-Base interactions energy: -1422.088 where: short stacking energy: -608.958 Base-Backbone interact. energy: -4.760 local terms energy: -664.577920 where: bonds (distance) C4'-P energy: -119.662 bonds (distance) P-C4' energy: -125.454 flat angles C4'-P-C4' energy: -159.803 flat angles P-C4'-P energy: -85.819 tors. eta vs tors. theta energy: -173.839 Dist. restrs. and SS energy: 49.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -1931.244116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.244116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.642654 (E_RNA) where: Base-Base interactions energy: -1360.836 where: short stacking energy: -568.460 Base-Backbone interact. energy: -3.323 local terms energy: -624.483094 where: bonds (distance) C4'-P energy: -119.313 bonds (distance) P-C4' energy: -118.249 flat angles C4'-P-C4' energy: -140.864 flat angles P-C4'-P energy: -83.168 tors. eta vs tors. theta energy: -162.888 Dist. restrs. and SS energy: 57.399 (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: 4 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -1853.048921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.048921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.133699 (E_RNA) where: Base-Base interactions energy: -1308.373 where: short stacking energy: -527.601 Base-Backbone interact. energy: -3.732 local terms energy: -600.028433 where: bonds (distance) C4'-P energy: -126.399 bonds (distance) P-C4' energy: -116.785 flat angles C4'-P-C4' energy: -133.001 flat angles P-C4'-P energy: -80.238 tors. eta vs tors. theta energy: -143.606 Dist. restrs. and SS energy: 59.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -2774.868265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2774.868265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2827.029650 (E_RNA) where: Base-Base interactions energy: -1959.950 where: short stacking energy: -810.336 Base-Backbone interact. energy: 0.680 local terms energy: -867.759191 where: bonds (distance) C4'-P energy: -156.537 bonds (distance) P-C4' energy: -156.625 flat angles C4'-P-C4' energy: -194.514 flat angles P-C4'-P energy: -130.059 tors. eta vs tors. theta energy: -230.024 Dist. restrs. and SS energy: 52.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -2650.365087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2650.365087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2698.296232 (E_RNA) where: Base-Base interactions energy: -1859.828 where: short stacking energy: -793.180 Base-Backbone interact. energy: 1.357 local terms energy: -839.825676 where: bonds (distance) C4'-P energy: -152.125 bonds (distance) P-C4' energy: -156.615 flat angles C4'-P-C4' energy: -183.522 flat angles P-C4'-P energy: -120.798 tors. eta vs tors. theta energy: -226.766 Dist. restrs. and SS energy: 47.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -2588.709070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2588.709070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2637.034499 (E_RNA) where: Base-Base interactions energy: -1794.299 where: short stacking energy: -747.989 Base-Backbone interact. energy: -5.026 local terms energy: -837.709688 where: bonds (distance) C4'-P energy: -159.889 bonds (distance) P-C4' energy: -154.594 flat angles C4'-P-C4' energy: -183.141 flat angles P-C4'-P energy: -112.149 tors. eta vs tors. theta energy: -227.936 Dist. restrs. and SS energy: 48.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -2565.319191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2565.319191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2624.162982 (E_RNA) where: Base-Base interactions energy: -1833.263 where: short stacking energy: -785.421 Base-Backbone interact. energy: -3.142 local terms energy: -787.757618 where: bonds (distance) C4'-P energy: -142.669 bonds (distance) P-C4' energy: -138.459 flat angles C4'-P-C4' energy: -167.058 flat angles P-C4'-P energy: -104.247 tors. eta vs tors. theta energy: -235.325 Dist. restrs. and SS energy: 58.844 (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: 67 Temperature: 1.100000 Total energy: -2401.592352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2401.592352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2454.754411 (E_RNA) where: Base-Base interactions energy: -1701.572 where: short stacking energy: -707.930 Base-Backbone interact. energy: -4.936 local terms energy: -748.247160 where: bonds (distance) C4'-P energy: -139.386 bonds (distance) P-C4' energy: -147.964 flat angles C4'-P-C4' energy: -151.009 flat angles P-C4'-P energy: -101.839 tors. eta vs tors. theta energy: -208.049 Dist. restrs. and SS energy: 53.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -2329.762298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.762298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2379.754002 (E_RNA) where: Base-Base interactions energy: -1618.114 where: short stacking energy: -683.777 Base-Backbone interact. energy: -3.390 local terms energy: -758.249264 where: bonds (distance) C4'-P energy: -137.912 bonds (distance) P-C4' energy: -147.027 flat angles C4'-P-C4' energy: -163.960 flat angles P-C4'-P energy: -100.520 tors. eta vs tors. theta energy: -208.830 Dist. restrs. and SS energy: 49.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -2173.410605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.410605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.075779 (E_RNA) where: Base-Base interactions energy: -1514.218 where: short stacking energy: -639.670 Base-Backbone interact. energy: -3.795 local terms energy: -713.063272 where: bonds (distance) C4'-P energy: -141.365 bonds (distance) P-C4' energy: -118.211 flat angles C4'-P-C4' energy: -164.083 flat angles P-C4'-P energy: -95.976 tors. eta vs tors. theta energy: -193.428 Dist. restrs. and SS energy: 57.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -2083.634658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.634658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.560396 (E_RNA) where: Base-Base interactions energy: -1454.498 where: short stacking energy: -632.501 Base-Backbone interact. energy: 1.864 local terms energy: -689.926494 where: bonds (distance) C4'-P energy: -126.880 bonds (distance) P-C4' energy: -127.044 flat angles C4'-P-C4' energy: -156.850 flat angles P-C4'-P energy: -91.995 tors. eta vs tors. theta energy: -187.158 Dist. restrs. and SS energy: 58.926 (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: 7 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -1917.065228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.065228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.096676 (E_RNA) where: Base-Base interactions energy: -1363.549 where: short stacking energy: -564.661 Base-Backbone interact. energy: -0.064 local terms energy: -619.484268 where: bonds (distance) C4'-P energy: -102.079 bonds (distance) P-C4' energy: -127.166 flat angles C4'-P-C4' energy: -136.440 flat angles P-C4'-P energy: -90.241 tors. eta vs tors. theta energy: -163.557 Dist. restrs. and SS energy: 66.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -1867.952942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.952942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.149267 (E_RNA) where: Base-Base interactions energy: -1332.625 where: short stacking energy: -564.120 Base-Backbone interact. energy: 2.702 local terms energy: -596.226684 where: bonds (distance) C4'-P energy: -110.793 bonds (distance) P-C4' energy: -112.399 flat angles C4'-P-C4' energy: -131.374 flat angles P-C4'-P energy: -82.898 tors. eta vs tors. theta energy: -158.763 Dist. restrs. and SS energy: 58.196 (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: 68 Temperature: 0.900000 Total energy: -2780.667511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2780.667511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2832.455838 (E_RNA) where: Base-Base interactions energy: -1959.132 where: short stacking energy: -817.454 Base-Backbone interact. energy: -0.286 local terms energy: -873.038111 where: bonds (distance) C4'-P energy: -149.128 bonds (distance) P-C4' energy: -165.208 flat angles C4'-P-C4' energy: -183.344 flat angles P-C4'-P energy: -135.967 tors. eta vs tors. theta energy: -239.390 Dist. restrs. and SS energy: 51.788 (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: 1 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -2633.825104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2633.825104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2684.587464 (E_RNA) where: Base-Base interactions energy: -1830.903 where: short stacking energy: -796.126 Base-Backbone interact. energy: -1.004 local terms energy: -852.680429 where: bonds (distance) C4'-P energy: -165.932 bonds (distance) P-C4' energy: -155.942 flat angles C4'-P-C4' energy: -168.870 flat angles P-C4'-P energy: -120.771 tors. eta vs tors. theta energy: -241.166 Dist. restrs. and SS energy: 50.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -2636.328373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2636.328373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2683.237716 (E_RNA) where: Base-Base interactions energy: -1849.060 where: short stacking energy: -763.982 Base-Backbone interact. energy: -3.496 local terms energy: -830.682326 where: bonds (distance) C4'-P energy: -148.811 bonds (distance) P-C4' energy: -150.368 flat angles C4'-P-C4' energy: -190.292 flat angles P-C4'-P energy: -117.379 tors. eta vs tors. theta energy: -223.832 Dist. restrs. and SS energy: 46.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -2591.342445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2591.342445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2642.077092 (E_RNA) where: Base-Base interactions energy: -1837.144 where: short stacking energy: -765.833 Base-Backbone interact. energy: -3.238 local terms energy: -801.694707 where: bonds (distance) C4'-P energy: -144.031 bonds (distance) P-C4' energy: -145.742 flat angles C4'-P-C4' energy: -168.457 flat angles P-C4'-P energy: -106.469 tors. eta vs tors. theta energy: -236.996 Dist. restrs. and SS energy: 50.735 (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: 5 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -2382.705110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2382.705110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2427.230945 (E_RNA) where: Base-Base interactions energy: -1653.746 where: short stacking energy: -680.649 Base-Backbone interact. energy: -1.288 local terms energy: -772.196513 where: bonds (distance) C4'-P energy: -147.165 bonds (distance) P-C4' energy: -151.769 flat angles C4'-P-C4' energy: -160.842 flat angles P-C4'-P energy: -108.492 tors. eta vs tors. theta energy: -203.928 Dist. restrs. and SS energy: 44.526 (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: 10 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -2363.262978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2363.262978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2415.794441 (E_RNA) where: Base-Base interactions energy: -1645.189 where: short stacking energy: -700.352 Base-Backbone interact. energy: 5.585 local terms energy: -776.190184 where: bonds (distance) C4'-P energy: -148.356 bonds (distance) P-C4' energy: -136.029 flat angles C4'-P-C4' energy: -170.756 flat angles P-C4'-P energy: -103.899 tors. eta vs tors. theta energy: -217.150 Dist. restrs. and SS energy: 52.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -2188.761125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.761125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.434946 (E_RNA) where: Base-Base interactions energy: -1495.059 where: short stacking energy: -644.226 Base-Backbone interact. energy: -1.311 local terms energy: -740.064712 where: bonds (distance) C4'-P energy: -133.107 bonds (distance) P-C4' energy: -128.086 flat angles C4'-P-C4' energy: -161.270 flat angles P-C4'-P energy: -106.008 tors. eta vs tors. theta energy: -211.594 Dist. restrs. and SS energy: 47.674 (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: 2 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -2110.823407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.823407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.892056 (E_RNA) where: Base-Base interactions energy: -1511.643 where: short stacking energy: -623.260 Base-Backbone interact. energy: 3.605 local terms energy: -653.853285 where: bonds (distance) C4'-P energy: -137.699 bonds (distance) P-C4' energy: -104.569 flat angles C4'-P-C4' energy: -159.871 flat angles P-C4'-P energy: -83.366 tors. eta vs tors. theta energy: -168.348 Dist. restrs. and SS energy: 51.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -1876.803646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.803646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.992611 (E_RNA) where: Base-Base interactions energy: -1305.254 where: short stacking energy: -523.760 Base-Backbone interact. energy: -0.085 local terms energy: -632.653731 where: bonds (distance) C4'-P energy: -123.151 bonds (distance) P-C4' energy: -127.064 flat angles C4'-P-C4' energy: -138.358 flat angles P-C4'-P energy: -86.237 tors. eta vs tors. theta energy: -157.844 Dist. restrs. and SS energy: 61.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -1825.199517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.199517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.873013 (E_RNA) where: Base-Base interactions energy: -1291.033 where: short stacking energy: -556.762 Base-Backbone interact. energy: -3.927 local terms energy: -595.912705 where: bonds (distance) C4'-P energy: -100.064 bonds (distance) P-C4' energy: -109.863 flat angles C4'-P-C4' energy: -131.788 flat angles P-C4'-P energy: -108.296 tors. eta vs tors. theta energy: -145.902 Dist. restrs. and SS energy: 65.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -2782.951465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2782.951465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2832.136722 (E_RNA) where: Base-Base interactions energy: -1956.188 where: short stacking energy: -820.262 Base-Backbone interact. energy: -2.411 local terms energy: -873.538174 where: bonds (distance) C4'-P energy: -158.281 bonds (distance) P-C4' energy: -165.780 flat angles C4'-P-C4' energy: -202.838 flat angles P-C4'-P energy: -112.710 tors. eta vs tors. theta energy: -233.929 Dist. restrs. and SS energy: 49.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -2681.444879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2681.444879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2738.533849 (E_RNA) where: Base-Base interactions energy: -1888.606 where: short stacking energy: -813.653 Base-Backbone interact. energy: -3.989 local terms energy: -845.939196 where: bonds (distance) C4'-P energy: -147.018 bonds (distance) P-C4' energy: -152.823 flat angles C4'-P-C4' energy: -174.143 flat angles P-C4'-P energy: -121.869 tors. eta vs tors. theta energy: -250.087 Dist. restrs. and SS energy: 57.089 (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: 8 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -2641.421454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2641.421454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2689.138981 (E_RNA) where: Base-Base interactions energy: -1839.732 where: short stacking energy: -765.801 Base-Backbone interact. energy: 6.530 local terms energy: -855.936744 where: bonds (distance) C4'-P energy: -147.884 bonds (distance) P-C4' energy: -167.495 flat angles C4'-P-C4' energy: -187.397 flat angles P-C4'-P energy: -123.419 tors. eta vs tors. theta energy: -229.741 Dist. restrs. and SS energy: 47.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -2529.887132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2529.887132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2581.240815 (E_RNA) where: Base-Base interactions energy: -1751.176 where: short stacking energy: -713.941 Base-Backbone interact. energy: -0.018 local terms energy: -830.047052 where: bonds (distance) C4'-P energy: -144.782 bonds (distance) P-C4' energy: -144.913 flat angles C4'-P-C4' energy: -188.560 flat angles P-C4'-P energy: -128.057 tors. eta vs tors. theta energy: -223.734 Dist. restrs. and SS energy: 51.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -2381.175428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2381.175428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.093399 (E_RNA) where: Base-Base interactions energy: -1685.998 where: short stacking energy: -698.972 Base-Backbone interact. energy: -2.060 local terms energy: -750.034630 where: bonds (distance) C4'-P energy: -128.800 bonds (distance) P-C4' energy: -143.973 flat angles C4'-P-C4' energy: -160.913 flat angles P-C4'-P energy: -102.171 tors. eta vs tors. theta energy: -214.178 Dist. restrs. and SS energy: 56.918 (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: 10 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -2309.528825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2309.528825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2355.454996 (E_RNA) where: Base-Base interactions energy: -1606.706 where: short stacking energy: -659.560 Base-Backbone interact. energy: 1.863 local terms energy: -750.611985 where: bonds (distance) C4'-P energy: -120.455 bonds (distance) P-C4' energy: -148.724 flat angles C4'-P-C4' energy: -175.357 flat angles P-C4'-P energy: -112.711 tors. eta vs tors. theta energy: -193.366 Dist. restrs. and SS energy: 45.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -2178.380424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.380424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.027925 (E_RNA) where: Base-Base interactions energy: -1548.344 where: short stacking energy: -622.913 Base-Backbone interact. energy: -2.271 local terms energy: -681.413006 where: bonds (distance) C4'-P energy: -134.098 bonds (distance) P-C4' energy: -141.426 flat angles C4'-P-C4' energy: -145.895 flat angles P-C4'-P energy: -82.726 tors. eta vs tors. theta energy: -177.269 Dist. restrs. and SS energy: 53.648 (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: 2 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -2100.231715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.231715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.563044 (E_RNA) where: Base-Base interactions energy: -1485.971 where: short stacking energy: -631.867 Base-Backbone interact. energy: 1.606 local terms energy: -674.198618 where: bonds (distance) C4'-P energy: -110.798 bonds (distance) P-C4' energy: -128.578 flat angles C4'-P-C4' energy: -150.292 flat angles P-C4'-P energy: -111.605 tors. eta vs tors. theta energy: -172.925 Dist. restrs. and SS energy: 58.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -1977.929451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.929451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.703252 (E_RNA) where: Base-Base interactions energy: -1388.755 where: short stacking energy: -570.517 Base-Backbone interact. energy: -3.950 local terms energy: -653.997981 where: bonds (distance) C4'-P energy: -123.330 bonds (distance) P-C4' energy: -134.209 flat angles C4'-P-C4' energy: -143.292 flat angles P-C4'-P energy: -87.687 tors. eta vs tors. theta energy: -165.480 Dist. restrs. and SS energy: 68.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -1919.519694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.519694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.090153 (E_RNA) where: Base-Base interactions energy: -1364.893 where: short stacking energy: -568.525 Base-Backbone interact. energy: -0.634 local terms energy: -620.563321 where: bonds (distance) C4'-P energy: -106.812 bonds (distance) P-C4' energy: -123.775 flat angles C4'-P-C4' energy: -155.316 flat angles P-C4'-P energy: -82.941 tors. eta vs tors. theta energy: -151.719 Dist. restrs. and SS energy: 66.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -2779.842772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2779.842772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2830.337893 (E_RNA) where: Base-Base interactions energy: -1946.944 where: short stacking energy: -821.068 Base-Backbone interact. energy: -3.862 local terms energy: -879.531583 where: bonds (distance) C4'-P energy: -164.658 bonds (distance) P-C4' energy: -164.236 flat angles C4'-P-C4' energy: -191.097 flat angles P-C4'-P energy: -120.506 tors. eta vs tors. theta energy: -239.034 Dist. restrs. and SS energy: 50.495 (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: 1 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -2651.358690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2651.358690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2703.535494 (E_RNA) where: Base-Base interactions energy: -1865.519 where: short stacking energy: -812.216 Base-Backbone interact. energy: -1.512 local terms energy: -836.504286 where: bonds (distance) C4'-P energy: -155.029 bonds (distance) P-C4' energy: -147.666 flat angles C4'-P-C4' energy: -176.309 flat angles P-C4'-P energy: -122.144 tors. eta vs tors. theta energy: -235.356 Dist. restrs. and SS energy: 52.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -2625.916554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2625.916554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2673.353173 (E_RNA) where: Base-Base interactions energy: -1837.190 where: short stacking energy: -755.493 Base-Backbone interact. energy: -2.980 local terms energy: -833.183126 where: bonds (distance) C4'-P energy: -160.717 bonds (distance) P-C4' energy: -146.288 flat angles C4'-P-C4' energy: -177.809 flat angles P-C4'-P energy: -116.469 tors. eta vs tors. theta energy: -231.901 Dist. restrs. and SS energy: 47.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -2524.195092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2524.195092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2575.973360 (E_RNA) where: Base-Base interactions energy: -1766.601 where: short stacking energy: -744.320 Base-Backbone interact. energy: -2.723 local terms energy: -806.649083 where: bonds (distance) C4'-P energy: -153.530 bonds (distance) P-C4' energy: -153.239 flat angles C4'-P-C4' energy: -172.446 flat angles P-C4'-P energy: -114.485 tors. eta vs tors. theta energy: -212.948 Dist. restrs. and SS energy: 51.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -2448.623904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2448.623904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2500.033688 (E_RNA) where: Base-Base interactions energy: -1705.774 where: short stacking energy: -719.504 Base-Backbone interact. energy: -1.228 local terms energy: -793.031568 where: bonds (distance) C4'-P energy: -125.699 bonds (distance) P-C4' energy: -162.317 flat angles C4'-P-C4' energy: -173.375 flat angles P-C4'-P energy: -108.820 tors. eta vs tors. theta energy: -222.821 Dist. restrs. and SS energy: 51.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -2291.672836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.672836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2347.340996 (E_RNA) where: Base-Base interactions energy: -1578.447 where: short stacking energy: -665.407 Base-Backbone interact. energy: 5.004 local terms energy: -773.898239 where: bonds (distance) C4'-P energy: -136.421 bonds (distance) P-C4' energy: -139.319 flat angles C4'-P-C4' energy: -172.213 flat angles P-C4'-P energy: -106.733 tors. eta vs tors. theta energy: -219.212 Dist. restrs. and SS energy: 55.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -2197.090936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.090936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.328121 (E_RNA) where: Base-Base interactions energy: -1538.635 where: short stacking energy: -627.797 Base-Backbone interact. energy: -2.505 local terms energy: -704.188096 where: bonds (distance) C4'-P energy: -123.989 bonds (distance) P-C4' energy: -133.981 flat angles C4'-P-C4' energy: -156.843 flat angles P-C4'-P energy: -100.256 tors. eta vs tors. theta energy: -189.119 Dist. restrs. and SS energy: 48.237 (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: 2 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -2066.997300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.997300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.457142 (E_RNA) where: Base-Base interactions energy: -1427.798 where: short stacking energy: -606.931 Base-Backbone interact. energy: -0.526 local terms energy: -691.132864 where: bonds (distance) C4'-P energy: -124.489 bonds (distance) P-C4' energy: -135.521 flat angles C4'-P-C4' energy: -150.523 flat angles P-C4'-P energy: -98.524 tors. eta vs tors. theta energy: -182.076 Dist. restrs. and SS energy: 52.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -1961.894178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.894178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.135343 (E_RNA) where: Base-Base interactions energy: -1363.244 where: short stacking energy: -563.657 Base-Backbone interact. energy: 0.659 local terms energy: -671.549895 where: bonds (distance) C4'-P energy: -129.472 bonds (distance) P-C4' energy: -137.387 flat angles C4'-P-C4' energy: -148.853 flat angles P-C4'-P energy: -89.405 tors. eta vs tors. theta energy: -166.433 Dist. restrs. and SS energy: 72.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -1829.428647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.428647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.993646 (E_RNA) where: Base-Base interactions energy: -1297.453 where: short stacking energy: -527.709 Base-Backbone interact. energy: -3.465 local terms energy: -601.076097 where: bonds (distance) C4'-P energy: -116.523 bonds (distance) P-C4' energy: -121.045 flat angles C4'-P-C4' energy: -136.516 flat angles P-C4'-P energy: -91.834 tors. eta vs tors. theta energy: -135.158 Dist. restrs. and SS energy: 72.565 (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: 9 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -2807.408887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2807.408887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2857.180561 (E_RNA) where: Base-Base interactions energy: -1987.480 where: short stacking energy: -840.484 Base-Backbone interact. energy: -2.160 local terms energy: -867.540191 where: bonds (distance) C4'-P energy: -162.087 bonds (distance) P-C4' energy: -151.738 flat angles C4'-P-C4' energy: -182.801 flat angles P-C4'-P energy: -133.397 tors. eta vs tors. theta energy: -237.517 Dist. restrs. and SS energy: 49.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -2679.154129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2679.154129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2728.169829 (E_RNA) where: Base-Base interactions energy: -1907.305 where: short stacking energy: -809.606 Base-Backbone interact. energy: 0.680 local terms energy: -821.544271 where: bonds (distance) C4'-P energy: -145.467 bonds (distance) P-C4' energy: -161.262 flat angles C4'-P-C4' energy: -172.246 flat angles P-C4'-P energy: -117.450 tors. eta vs tors. theta energy: -225.120 Dist. restrs. and SS energy: 49.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -2593.737029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2593.737029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2647.827991 (E_RNA) where: Base-Base interactions energy: -1811.340 where: short stacking energy: -777.139 Base-Backbone interact. energy: -1.116 local terms energy: -835.371949 where: bonds (distance) C4'-P energy: -152.741 bonds (distance) P-C4' energy: -157.445 flat angles C4'-P-C4' energy: -172.669 flat angles P-C4'-P energy: -117.689 tors. eta vs tors. theta energy: -234.828 Dist. restrs. and SS energy: 54.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -2552.753563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2552.753563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2603.201058 (E_RNA) where: Base-Base interactions energy: -1788.287 where: short stacking energy: -757.876 Base-Backbone interact. energy: 0.576 local terms energy: -815.490215 where: bonds (distance) C4'-P energy: -135.862 bonds (distance) P-C4' energy: -147.049 flat angles C4'-P-C4' energy: -165.713 flat angles P-C4'-P energy: -128.831 tors. eta vs tors. theta energy: -238.035 Dist. restrs. and SS energy: 50.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -2481.554578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2481.554578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2528.212242 (E_RNA) where: Base-Base interactions energy: -1745.439 where: short stacking energy: -729.287 Base-Backbone interact. energy: -4.774 local terms energy: -777.999294 where: bonds (distance) C4'-P energy: -134.096 bonds (distance) P-C4' energy: -145.130 flat angles C4'-P-C4' energy: -170.824 flat angles P-C4'-P energy: -107.180 tors. eta vs tors. theta energy: -220.769 Dist. restrs. and SS energy: 46.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -2299.750643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.750643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2356.399798 (E_RNA) where: Base-Base interactions energy: -1598.960 where: short stacking energy: -697.181 Base-Backbone interact. energy: 0.760 local terms energy: -758.199916 where: bonds (distance) C4'-P energy: -152.926 bonds (distance) P-C4' energy: -134.393 flat angles C4'-P-C4' energy: -142.814 flat angles P-C4'-P energy: -119.203 tors. eta vs tors. theta energy: -208.863 Dist. restrs. and SS energy: 56.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -2155.344275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.344275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.431776 (E_RNA) where: Base-Base interactions energy: -1480.227 where: short stacking energy: -610.138 Base-Backbone interact. energy: -1.078 local terms energy: -731.126917 where: bonds (distance) C4'-P energy: -141.099 bonds (distance) P-C4' energy: -148.734 flat angles C4'-P-C4' energy: -136.581 flat angles P-C4'-P energy: -121.355 tors. eta vs tors. theta energy: -183.357 Dist. restrs. and SS energy: 57.088 (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: 2 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -2108.707100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.707100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.496534 (E_RNA) where: Base-Base interactions energy: -1476.836 where: short stacking energy: -586.857 Base-Backbone interact. energy: -2.181 local terms energy: -675.479312 where: bonds (distance) C4'-P energy: -122.886 bonds (distance) P-C4' energy: -149.616 flat angles C4'-P-C4' energy: -145.225 flat angles P-C4'-P energy: -86.253 tors. eta vs tors. theta energy: -171.500 Dist. restrs. and SS energy: 45.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -1871.329284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.329284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.826194 (E_RNA) where: Base-Base interactions energy: -1306.321 where: short stacking energy: -599.909 Base-Backbone interact. energy: 0.497 local terms energy: -637.001383 where: bonds (distance) C4'-P energy: -105.606 bonds (distance) P-C4' energy: -118.165 flat angles C4'-P-C4' energy: -150.026 flat angles P-C4'-P energy: -103.908 tors. eta vs tors. theta energy: -159.296 Dist. restrs. and SS energy: 71.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -1780.897458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.897458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.102497 (E_RNA) where: Base-Base interactions energy: -1239.251 where: short stacking energy: -522.630 Base-Backbone interact. energy: -5.056 local terms energy: -601.795616 where: bonds (distance) C4'-P energy: -132.325 bonds (distance) P-C4' energy: -106.765 flat angles C4'-P-C4' energy: -136.686 flat angles P-C4'-P energy: -76.358 tors. eta vs tors. theta energy: -149.662 Dist. restrs. and SS energy: 65.205 (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: 9 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -2784.546718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2784.546718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2833.921141 (E_RNA) where: Base-Base interactions energy: -1947.522 where: short stacking energy: -827.506 Base-Backbone interact. energy: -5.484 local terms energy: -880.915497 where: bonds (distance) C4'-P energy: -156.069 bonds (distance) P-C4' energy: -168.554 flat angles C4'-P-C4' energy: -182.681 flat angles P-C4'-P energy: -128.624 tors. eta vs tors. theta energy: -244.988 Dist. restrs. and SS energy: 49.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -2720.374741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2720.374741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2769.365965 (E_RNA) where: Base-Base interactions energy: -1901.094 where: short stacking energy: -796.694 Base-Backbone interact. energy: 1.186 local terms energy: -869.458598 where: bonds (distance) C4'-P energy: -158.544 bonds (distance) P-C4' energy: -164.630 flat angles C4'-P-C4' energy: -186.764 flat angles P-C4'-P energy: -125.471 tors. eta vs tors. theta energy: -234.049 Dist. restrs. and SS energy: 48.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -2629.416110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2629.416110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2682.173416 (E_RNA) where: Base-Base interactions energy: -1857.912 where: short stacking energy: -788.164 Base-Backbone interact. energy: -1.376 local terms energy: -822.885634 where: bonds (distance) C4'-P energy: -140.645 bonds (distance) P-C4' energy: -156.526 flat angles C4'-P-C4' energy: -163.461 flat angles P-C4'-P energy: -113.373 tors. eta vs tors. theta energy: -248.881 Dist. restrs. and SS energy: 52.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -2542.155557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2542.155557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2590.758292 (E_RNA) where: Base-Base interactions energy: -1779.683 where: short stacking energy: -771.671 Base-Backbone interact. energy: 0.031 local terms energy: -811.106470 where: bonds (distance) C4'-P energy: -136.127 bonds (distance) P-C4' energy: -138.084 flat angles C4'-P-C4' energy: -174.891 flat angles P-C4'-P energy: -119.195 tors. eta vs tors. theta energy: -242.809 Dist. restrs. and SS energy: 48.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -2486.958816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2486.958816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2542.275284 (E_RNA) where: Base-Base interactions energy: -1737.155 where: short stacking energy: -730.725 Base-Backbone interact. energy: 0.400 local terms energy: -805.520688 where: bonds (distance) C4'-P energy: -149.574 bonds (distance) P-C4' energy: -141.864 flat angles C4'-P-C4' energy: -180.848 flat angles P-C4'-P energy: -108.218 tors. eta vs tors. theta energy: -225.017 Dist. restrs. and SS energy: 55.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -2309.838589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2309.838589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2363.627525 (E_RNA) where: Base-Base interactions energy: -1637.434 where: short stacking energy: -713.655 Base-Backbone interact. energy: 1.520 local terms energy: -727.713038 where: bonds (distance) C4'-P energy: -108.697 bonds (distance) P-C4' energy: -137.897 flat angles C4'-P-C4' energy: -152.884 flat angles P-C4'-P energy: -103.343 tors. eta vs tors. theta energy: -224.892 Dist. restrs. and SS energy: 53.789 (S_DIST_RNA) chem. 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: -2194.222210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.222210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.800606 (E_RNA) where: Base-Base interactions energy: -1574.199 where: short stacking energy: -685.572 Base-Backbone interact. energy: -4.609 local terms energy: -676.992434 where: bonds (distance) C4'-P energy: -128.375 bonds (distance) P-C4' energy: -111.317 flat angles C4'-P-C4' energy: -155.879 flat angles P-C4'-P energy: -89.674 tors. eta vs tors. theta energy: -191.747 Dist. restrs. and SS energy: 61.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -2089.717055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.717055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.162778 (E_RNA) where: Base-Base interactions energy: -1474.496 where: short stacking energy: -607.622 Base-Backbone interact. energy: -1.948 local terms energy: -672.718601 where: bonds (distance) C4'-P energy: -135.099 bonds (distance) P-C4' energy: -143.286 flat angles C4'-P-C4' energy: -148.421 flat angles P-C4'-P energy: -89.573 tors. eta vs tors. theta energy: -156.339 Dist. restrs. and SS energy: 59.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -1868.334042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.334042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.394991 (E_RNA) where: Base-Base interactions energy: -1337.063 where: short stacking energy: -535.636 Base-Backbone interact. energy: -4.319 local terms energy: -591.012184 where: bonds (distance) C4'-P energy: -118.471 bonds (distance) P-C4' energy: -116.345 flat angles C4'-P-C4' energy: -143.258 flat angles P-C4'-P energy: -70.401 tors. eta vs tors. theta energy: -142.537 Dist. restrs. and SS energy: 64.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -1782.519425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.519425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.728915 (E_RNA) where: Base-Base interactions energy: -1246.041 where: short stacking energy: -509.447 Base-Backbone interact. energy: 1.951 local terms energy: -597.639249 where: bonds (distance) C4'-P energy: -97.856 bonds (distance) P-C4' energy: -146.825 flat angles C4'-P-C4' energy: -128.332 flat angles P-C4'-P energy: -83.579 tors. eta vs tors. theta energy: -141.047 Dist. restrs. and SS energy: 59.209 (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: 9 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -2822.494759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2822.494759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2877.192020 (E_RNA) where: Base-Base interactions energy: -1970.614 where: short stacking energy: -862.909 Base-Backbone interact. energy: -1.070 local terms energy: -905.508281 where: bonds (distance) C4'-P energy: -160.979 bonds (distance) P-C4' energy: -154.203 flat angles C4'-P-C4' energy: -194.689 flat angles P-C4'-P energy: -134.620 tors. eta vs tors. theta energy: -261.018 Dist. restrs. and SS energy: 54.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -2680.388012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2680.388012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2736.660202 (E_RNA) where: Base-Base interactions energy: -1890.819 where: short stacking energy: -801.984 Base-Backbone interact. energy: -0.801 local terms energy: -845.040563 where: bonds (distance) C4'-P energy: -148.131 bonds (distance) P-C4' energy: -163.634 flat angles C4'-P-C4' energy: -183.152 flat angles P-C4'-P energy: -111.088 tors. eta vs tors. theta energy: -239.035 Dist. restrs. and SS energy: 56.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -2610.191839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2610.191839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2663.151518 (E_RNA) where: Base-Base interactions energy: -1831.907 where: short stacking energy: -768.993 Base-Backbone interact. energy: 6.865 local terms energy: -838.109340 where: bonds (distance) C4'-P energy: -140.958 bonds (distance) P-C4' energy: -154.572 flat angles C4'-P-C4' energy: -172.038 flat angles P-C4'-P energy: -130.573 tors. eta vs tors. theta energy: -239.968 Dist. restrs. and SS energy: 52.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -2572.567471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2572.567471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2618.348043 (E_RNA) where: Base-Base interactions energy: -1798.721 where: short stacking energy: -765.831 Base-Backbone interact. energy: -3.295 local terms energy: -816.332164 where: bonds (distance) C4'-P energy: -134.581 bonds (distance) P-C4' energy: -150.166 flat angles C4'-P-C4' energy: -178.378 flat angles P-C4'-P energy: -110.048 tors. eta vs tors. theta energy: -243.159 Dist. restrs. and SS energy: 45.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -2489.020029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2489.020029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2538.946157 (E_RNA) where: Base-Base interactions energy: -1770.731 where: short stacking energy: -714.968 Base-Backbone interact. energy: 4.375 local terms energy: -772.590163 where: bonds (distance) C4'-P energy: -131.483 bonds (distance) P-C4' energy: -131.374 flat angles C4'-P-C4' energy: -178.694 flat angles P-C4'-P energy: -107.693 tors. eta vs tors. theta energy: -223.347 Dist. restrs. and SS energy: 49.926 (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: 10 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -2320.224894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.224894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2373.480111 (E_RNA) where: Base-Base interactions energy: -1652.993 where: short stacking energy: -683.718 Base-Backbone interact. energy: 0.998 local terms energy: -721.485158 where: bonds (distance) C4'-P energy: -136.862 bonds (distance) P-C4' energy: -151.089 flat angles C4'-P-C4' energy: -149.270 flat angles P-C4'-P energy: -93.008 tors. eta vs tors. theta energy: -191.256 Dist. restrs. and SS energy: 53.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -2250.861386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.861386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2300.262971 (E_RNA) where: Base-Base interactions energy: -1599.623 where: short stacking energy: -669.710 Base-Backbone interact. energy: -3.731 local terms energy: -696.908843 where: bonds (distance) C4'-P energy: -153.402 bonds (distance) P-C4' energy: -120.398 flat angles C4'-P-C4' energy: -138.270 flat angles P-C4'-P energy: -94.173 tors. eta vs tors. theta energy: -190.666 Dist. restrs. and SS energy: 49.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -2138.776982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.776982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.008540 (E_RNA) where: Base-Base interactions energy: -1523.585 where: short stacking energy: -634.275 Base-Backbone interact. energy: -3.862 local terms energy: -663.561687 where: bonds (distance) C4'-P energy: -115.316 bonds (distance) P-C4' energy: -128.003 flat angles C4'-P-C4' energy: -159.110 flat angles P-C4'-P energy: -72.152 tors. eta vs tors. theta energy: -188.981 Dist. restrs. and SS energy: 52.232 (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: 73 Temperature: 1.300000 Total energy: -1928.281313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.281313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.514481 (E_RNA) where: Base-Base interactions energy: -1369.515 where: short stacking energy: -547.798 Base-Backbone interact. energy: -5.990 local terms energy: -612.009341 where: bonds (distance) C4'-P energy: -127.749 bonds (distance) P-C4' energy: -127.556 flat angles C4'-P-C4' energy: -124.650 flat angles P-C4'-P energy: -93.360 tors. eta vs tors. theta energy: -138.694 Dist. restrs. and SS energy: 59.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -1822.692471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.692471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.276599 (E_RNA) where: Base-Base interactions energy: -1285.269 where: short stacking energy: -542.204 Base-Backbone interact. energy: -0.432 local terms energy: -606.575808 where: bonds (distance) C4'-P energy: -130.077 bonds (distance) P-C4' energy: -137.483 flat angles C4'-P-C4' energy: -132.451 flat angles P-C4'-P energy: -56.154 tors. eta vs tors. theta energy: -150.411 Dist. restrs. and SS energy: 69.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -2792.661242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2792.661242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2843.841002 (E_RNA) where: Base-Base interactions energy: -1939.604 where: short stacking energy: -824.919 Base-Backbone interact. energy: -6.220 local terms energy: -898.017489 where: bonds (distance) C4'-P energy: -159.888 bonds (distance) P-C4' energy: -175.732 flat angles C4'-P-C4' energy: -196.706 flat angles P-C4'-P energy: -126.592 tors. eta vs tors. theta energy: -239.098 Dist. restrs. and SS energy: 51.180 (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: 1 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -2691.969557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2691.969557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2747.486835 (E_RNA) where: Base-Base interactions energy: -1864.830 where: short stacking energy: -796.854 Base-Backbone interact. energy: -2.934 local terms energy: -879.723244 where: bonds (distance) C4'-P energy: -159.713 bonds (distance) P-C4' energy: -158.025 flat angles C4'-P-C4' energy: -196.385 flat angles P-C4'-P energy: -119.059 tors. eta vs tors. theta energy: -246.541 Dist. restrs. and SS energy: 55.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -2599.901690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2599.901690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2651.134930 (E_RNA) where: Base-Base interactions energy: -1788.286 where: short stacking energy: -767.390 Base-Backbone interact. energy: -1.206 local terms energy: -861.642094 where: bonds (distance) C4'-P energy: -168.656 bonds (distance) P-C4' energy: -148.545 flat angles C4'-P-C4' energy: -186.512 flat angles P-C4'-P energy: -123.373 tors. eta vs tors. theta energy: -234.555 Dist. restrs. and SS energy: 51.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -2564.877654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2564.877654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2615.880910 (E_RNA) where: Base-Base interactions energy: -1796.251 where: short stacking energy: -768.103 Base-Backbone interact. energy: -4.227 local terms energy: -815.402745 where: bonds (distance) C4'-P energy: -148.302 bonds (distance) P-C4' energy: -140.586 flat angles C4'-P-C4' energy: -168.941 flat angles P-C4'-P energy: -121.901 tors. eta vs tors. theta energy: -235.674 Dist. restrs. and SS energy: 51.003 (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: 6 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -2499.613909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2499.613909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2561.086667 (E_RNA) where: Base-Base interactions energy: -1766.256 where: short stacking energy: -753.276 Base-Backbone interact. energy: 1.229 local terms energy: -796.058997 where: bonds (distance) C4'-P energy: -143.440 bonds (distance) P-C4' energy: -140.634 flat angles C4'-P-C4' energy: -166.227 flat angles P-C4'-P energy: -115.506 tors. eta vs tors. theta energy: -230.253 Dist. restrs. and SS energy: 61.473 (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: 10 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -2335.975584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.975584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2392.733222 (E_RNA) where: Base-Base interactions energy: -1618.248 where: short stacking energy: -693.292 Base-Backbone interact. energy: -2.896 local terms energy: -771.588913 where: bonds (distance) C4'-P energy: -135.663 bonds (distance) P-C4' energy: -158.884 flat angles C4'-P-C4' energy: -170.682 flat angles P-C4'-P energy: -108.181 tors. eta vs tors. theta energy: -198.178 Dist. restrs. and SS energy: 56.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -2191.821111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.821111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.224867 (E_RNA) where: Base-Base interactions energy: -1542.700 where: short stacking energy: -633.951 Base-Backbone interact. energy: -2.947 local terms energy: -699.578240 where: bonds (distance) C4'-P energy: -112.472 bonds (distance) P-C4' energy: -130.914 flat angles C4'-P-C4' energy: -153.222 flat angles P-C4'-P energy: -101.995 tors. eta vs tors. theta energy: -200.977 Dist. restrs. and SS energy: 53.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -2083.170932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.170932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.187217 (E_RNA) where: Base-Base interactions energy: -1483.420 where: short stacking energy: -604.639 Base-Backbone interact. energy: -3.282 local terms energy: -646.485085 where: bonds (distance) C4'-P energy: -117.656 bonds (distance) P-C4' energy: -116.073 flat angles C4'-P-C4' energy: -142.445 flat angles P-C4'-P energy: -85.942 tors. eta vs tors. theta energy: -184.368 Dist. restrs. and SS energy: 50.016 (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: 7 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -1946.562361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.562361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.121946 (E_RNA) where: Base-Base interactions energy: -1333.415 where: short stacking energy: -584.906 Base-Backbone interact. energy: -2.284 local terms energy: -672.423683 where: bonds (distance) C4'-P energy: -137.819 bonds (distance) P-C4' energy: -118.196 flat angles C4'-P-C4' energy: -139.872 flat angles P-C4'-P energy: -100.860 tors. eta vs tors. theta energy: -175.677 Dist. restrs. and SS energy: 61.560 (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: 74 Temperature: 1.350000 Total energy: -1840.791599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.791599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.953686 (E_RNA) where: Base-Base interactions energy: -1321.768 where: short stacking energy: -552.783 Base-Backbone interact. energy: 1.303 local terms energy: -580.488184 where: bonds (distance) C4'-P energy: -122.002 bonds (distance) P-C4' energy: -105.350 flat angles C4'-P-C4' energy: -136.897 flat angles P-C4'-P energy: -83.373 tors. eta vs tors. theta energy: -132.866 Dist. restrs. and SS energy: 60.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -2790.805221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2790.805221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2844.158585 (E_RNA) where: Base-Base interactions energy: -1955.745 where: short stacking energy: -844.939 Base-Backbone interact. energy: -3.792 local terms energy: -884.621672 where: bonds (distance) C4'-P energy: -149.120 bonds (distance) P-C4' energy: -160.756 flat angles C4'-P-C4' energy: -195.049 flat angles P-C4'-P energy: -130.868 tors. eta vs tors. theta energy: -248.830 Dist. restrs. and SS energy: 53.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -2709.778532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2709.778532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2760.733683 (E_RNA) where: Base-Base interactions energy: -1900.233 where: short stacking energy: -807.772 Base-Backbone interact. energy: -1.290 local terms energy: -859.210796 where: bonds (distance) C4'-P energy: -167.688 bonds (distance) P-C4' energy: -149.039 flat angles C4'-P-C4' energy: -178.560 flat angles P-C4'-P energy: -117.511 tors. eta vs tors. theta energy: -246.413 Dist. restrs. and SS energy: 50.955 (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: 8 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -2594.355995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2594.355995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2649.710604 (E_RNA) where: Base-Base interactions energy: -1834.778 where: short stacking energy: -762.823 Base-Backbone interact. energy: -2.192 local terms energy: -812.740961 where: bonds (distance) C4'-P energy: -146.613 bonds (distance) P-C4' energy: -161.942 flat angles C4'-P-C4' energy: -176.675 flat angles P-C4'-P energy: -110.074 tors. eta vs tors. theta energy: -217.436 Dist. restrs. and SS energy: 55.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -2548.231750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2548.231750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2602.138821 (E_RNA) where: Base-Base interactions energy: -1772.891 where: short stacking energy: -779.241 Base-Backbone interact. energy: -1.721 local terms energy: -827.526247 where: bonds (distance) C4'-P energy: -136.025 bonds (distance) P-C4' energy: -141.747 flat angles C4'-P-C4' energy: -176.689 flat angles P-C4'-P energy: -126.882 tors. eta vs tors. theta energy: -246.183 Dist. restrs. and SS energy: 53.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -2469.422913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2469.422913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2524.915917 (E_RNA) where: Base-Base interactions energy: -1733.394 where: short stacking energy: -749.711 Base-Backbone interact. energy: -1.567 local terms energy: -789.955379 where: bonds (distance) C4'-P energy: -141.200 bonds (distance) P-C4' energy: -137.248 flat angles C4'-P-C4' energy: -167.761 flat angles P-C4'-P energy: -118.023 tors. eta vs tors. theta energy: -225.723 Dist. restrs. and SS energy: 55.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -2358.974522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2358.974522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2415.042194 (E_RNA) where: Base-Base interactions energy: -1680.216 where: short stacking energy: -679.571 Base-Backbone interact. energy: -0.235 local terms energy: -734.590749 where: bonds (distance) C4'-P energy: -133.907 bonds (distance) P-C4' energy: -119.494 flat angles C4'-P-C4' energy: -166.780 flat angles P-C4'-P energy: -100.757 tors. eta vs tors. theta energy: -213.654 Dist. restrs. and SS energy: 56.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -2186.269245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.269245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.823843 (E_RNA) where: Base-Base interactions energy: -1574.475 where: short stacking energy: -681.146 Base-Backbone interact. energy: -2.763 local terms energy: -664.586063 where: bonds (distance) C4'-P energy: -110.369 bonds (distance) P-C4' energy: -130.416 flat angles C4'-P-C4' energy: -140.598 flat angles P-C4'-P energy: -100.761 tors. eta vs tors. theta energy: -182.442 Dist. restrs. and SS energy: 55.555 (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: 2 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -2121.085084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.085084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.094972 (E_RNA) where: Base-Base interactions energy: -1511.531 where: short stacking energy: -615.944 Base-Backbone interact. energy: 0.212 local terms energy: -654.775456 where: bonds (distance) C4'-P energy: -121.074 bonds (distance) P-C4' energy: -103.186 flat angles C4'-P-C4' energy: -154.521 flat angles P-C4'-P energy: -84.540 tors. eta vs tors. theta energy: -191.455 Dist. restrs. and SS energy: 45.010 (S_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: 75 Temperature: 1.300000 Total energy: -1899.937026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.937026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.941248 (E_RNA) where: Base-Base interactions energy: -1362.045 where: short stacking energy: -572.047 Base-Backbone interact. energy: 5.483 local terms energy: -601.379510 where: bonds (distance) C4'-P energy: -120.843 bonds (distance) P-C4' energy: -112.992 flat angles C4'-P-C4' energy: -134.457 flat angles P-C4'-P energy: -71.287 tors. eta vs tors. theta energy: -161.801 Dist. restrs. and SS energy: 58.004 (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: 4 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -1799.461773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.461773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.859919 (E_RNA) where: Base-Base interactions energy: -1295.327 where: short stacking energy: -550.629 Base-Backbone interact. energy: 5.355 local terms energy: -576.888215 where: bonds (distance) C4'-P energy: -117.546 bonds (distance) P-C4' energy: -113.099 flat angles C4'-P-C4' energy: -131.678 flat angles P-C4'-P energy: -78.077 tors. eta vs tors. theta energy: -136.488 Dist. restrs. and SS energy: 67.398 (S_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: 76 Temperature: 0.900000 Total energy: -2773.810594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2773.810594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2825.205682 (E_RNA) where: Base-Base interactions energy: -1980.805 where: short stacking energy: -832.368 Base-Backbone interact. energy: -3.088 local terms energy: -841.312960 where: bonds (distance) C4'-P energy: -149.890 bonds (distance) P-C4' energy: -145.043 flat angles C4'-P-C4' energy: -184.725 flat angles P-C4'-P energy: -125.446 tors. eta vs tors. theta energy: -236.209 Dist. restrs. and SS energy: 51.395 (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: 76 Temperature: 0.950000 Total energy: -2691.005927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2691.005927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2741.276161 (E_RNA) where: Base-Base interactions energy: -1897.180 where: short stacking energy: -827.040 Base-Backbone interact. energy: -2.673 local terms energy: -841.423077 where: bonds (distance) C4'-P energy: -151.919 bonds (distance) P-C4' energy: -146.102 flat angles C4'-P-C4' energy: -185.662 flat angles P-C4'-P energy: -118.418 tors. eta vs tors. theta energy: -239.322 Dist. restrs. and SS energy: 50.270 (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: 8 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -2558.486340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2558.486340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2613.101099 (E_RNA) where: Base-Base interactions energy: -1801.652 where: short stacking energy: -762.404 Base-Backbone interact. energy: -2.338 local terms energy: -809.111029 where: bonds (distance) C4'-P energy: -130.469 bonds (distance) P-C4' energy: -160.453 flat angles C4'-P-C4' energy: -167.948 flat angles P-C4'-P energy: -122.310 tors. eta vs tors. theta energy: -227.931 Dist. restrs. and SS energy: 54.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -2530.476339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2530.476339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2578.690752 (E_RNA) where: Base-Base interactions energy: -1770.162 where: short stacking energy: -730.258 Base-Backbone interact. energy: 1.831 local terms energy: -810.360298 where: bonds (distance) C4'-P energy: -149.946 bonds (distance) P-C4' energy: -151.879 flat angles C4'-P-C4' energy: -163.711 flat angles P-C4'-P energy: -111.913 tors. eta vs tors. theta energy: -232.911 Dist. restrs. and SS energy: 48.214 (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: 76 Temperature: 1.100000 Total energy: -2409.931400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2409.931400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2472.047176 (E_RNA) where: Base-Base interactions energy: -1703.862 where: short stacking energy: -723.562 Base-Backbone interact. energy: -1.215 local terms energy: -766.970338 where: bonds (distance) C4'-P energy: -144.112 bonds (distance) P-C4' energy: -136.461 flat angles C4'-P-C4' energy: -163.183 flat angles P-C4'-P energy: -102.916 tors. eta vs tors. theta energy: -220.298 Dist. restrs. and SS energy: 62.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -2316.791966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.791966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2369.449551 (E_RNA) where: Base-Base interactions energy: -1634.207 where: short stacking energy: -673.101 Base-Backbone interact. energy: -3.258 local terms energy: -731.984856 where: bonds (distance) C4'-P energy: -116.097 bonds (distance) P-C4' energy: -148.456 flat angles C4'-P-C4' energy: -167.682 flat angles P-C4'-P energy: -104.253 tors. eta vs tors. theta energy: -195.497 Dist. restrs. and SS energy: 52.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -2228.774455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.774455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2283.332456 (E_RNA) where: Base-Base interactions energy: -1568.794 where: short stacking energy: -624.483 Base-Backbone interact. energy: -5.248 local terms energy: -709.289873 where: bonds (distance) C4'-P energy: -129.085 bonds (distance) P-C4' energy: -150.117 flat angles C4'-P-C4' energy: -140.318 flat angles P-C4'-P energy: -94.045 tors. eta vs tors. theta energy: -195.725 Dist. restrs. and SS energy: 54.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -2159.297216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.297216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.148366 (E_RNA) where: Base-Base interactions energy: -1500.677 where: short stacking energy: -640.834 Base-Backbone interact. energy: -0.739 local terms energy: -707.732092 where: bonds (distance) C4'-P energy: -124.672 bonds (distance) P-C4' energy: -136.911 flat angles C4'-P-C4' energy: -157.186 flat angles P-C4'-P energy: -101.586 tors. eta vs tors. theta energy: -187.377 Dist. restrs. and SS energy: 49.851 (S_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: 76 Temperature: 1.300000 Total energy: -1844.614892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.614892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.817975 (E_RNA) where: Base-Base interactions energy: -1331.371 where: short stacking energy: -563.036 Base-Backbone interact. energy: 0.726 local terms energy: -577.172740 where: bonds (distance) C4'-P energy: -103.027 bonds (distance) P-C4' energy: -124.236 flat angles C4'-P-C4' energy: -135.750 flat angles P-C4'-P energy: -83.117 tors. eta vs tors. theta energy: -131.042 Dist. restrs. and SS energy: 63.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -1867.903307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.903307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.051833 (E_RNA) where: Base-Base interactions energy: -1294.557 where: short stacking energy: -545.669 Base-Backbone interact. energy: 8.055 local terms energy: -641.548997 where: bonds (distance) C4'-P energy: -119.016 bonds (distance) P-C4' energy: -141.495 flat angles C4'-P-C4' energy: -149.181 flat angles P-C4'-P energy: -72.797 tors. eta vs tors. theta energy: -159.059 Dist. restrs. and SS energy: 60.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -2767.378935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2767.378935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2818.394851 (E_RNA) where: Base-Base interactions energy: -1937.504 where: short stacking energy: -845.871 Base-Backbone interact. energy: -3.269 local terms energy: -877.621733 where: bonds (distance) C4'-P energy: -153.465 bonds (distance) P-C4' energy: -165.833 flat angles C4'-P-C4' energy: -191.080 flat angles P-C4'-P energy: -130.802 tors. eta vs tors. theta energy: -236.441 Dist. restrs. and SS energy: 51.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -2703.406639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2703.406639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2754.987223 (E_RNA) where: Base-Base interactions energy: -1887.644 where: short stacking energy: -801.707 Base-Backbone interact. energy: -1.260 local terms energy: -866.083748 where: bonds (distance) C4'-P energy: -163.140 bonds (distance) P-C4' energy: -160.138 flat angles C4'-P-C4' energy: -176.554 flat angles P-C4'-P energy: -121.360 tors. eta vs tors. theta energy: -244.892 Dist. restrs. and SS energy: 51.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -2561.634814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2561.634814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2618.259431 (E_RNA) where: Base-Base interactions energy: -1783.485 where: short stacking energy: -778.426 Base-Backbone interact. energy: -4.072 local terms energy: -830.702301 where: bonds (distance) C4'-P energy: -159.322 bonds (distance) P-C4' energy: -163.080 flat angles C4'-P-C4' energy: -177.513 flat angles P-C4'-P energy: -115.258 tors. eta vs tors. theta energy: -215.530 Dist. restrs. and SS energy: 56.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -2542.909176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2542.909176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2593.654535 (E_RNA) where: Base-Base interactions energy: -1767.311 where: short stacking energy: -745.830 Base-Backbone interact. energy: 0.349 local terms energy: -826.693046 where: bonds (distance) C4'-P energy: -150.085 bonds (distance) P-C4' energy: -170.151 flat angles C4'-P-C4' energy: -178.411 flat angles P-C4'-P energy: -102.976 tors. eta vs tors. theta energy: -225.070 Dist. restrs. and SS energy: 50.745 (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: 6 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -2503.015543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2503.015543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2553.269553 (E_RNA) where: Base-Base interactions energy: -1761.843 where: short stacking energy: -735.480 Base-Backbone interact. energy: -0.739 local terms energy: -790.688219 where: bonds (distance) C4'-P energy: -131.779 bonds (distance) P-C4' energy: -142.472 flat angles C4'-P-C4' energy: -170.558 flat angles P-C4'-P energy: -109.245 tors. eta vs tors. theta energy: -236.635 Dist. restrs. and SS energy: 50.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -2344.433488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2344.433488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2400.539085 (E_RNA) where: Base-Base interactions energy: -1657.791 where: short stacking energy: -703.481 Base-Backbone interact. energy: -3.536 local terms energy: -739.212753 where: bonds (distance) C4'-P energy: -135.786 bonds (distance) P-C4' energy: -121.426 flat angles C4'-P-C4' energy: -158.001 flat angles P-C4'-P energy: -115.871 tors. eta vs tors. theta energy: -208.129 Dist. restrs. and SS energy: 56.106 (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: 77 Temperature: 1.200000 Total energy: -2175.277336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.277336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.969688 (E_RNA) where: Base-Base interactions energy: -1540.969 where: short stacking energy: -656.713 Base-Backbone interact. energy: 7.976 local terms energy: -697.976286 where: bonds (distance) C4'-P energy: -143.476 bonds (distance) P-C4' energy: -127.072 flat angles C4'-P-C4' energy: -150.487 flat angles P-C4'-P energy: -94.705 tors. eta vs tors. theta energy: -182.236 Dist. restrs. and SS energy: 55.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -2075.923196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.923196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.135616 (E_RNA) where: Base-Base interactions energy: -1470.798 where: short stacking energy: -619.822 Base-Backbone interact. energy: 0.257 local terms energy: -660.594529 where: bonds (distance) C4'-P energy: -115.753 bonds (distance) P-C4' energy: -118.581 flat angles C4'-P-C4' energy: -149.331 flat angles P-C4'-P energy: -91.560 tors. eta vs tors. theta energy: -185.369 Dist. restrs. and SS energy: 55.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -1840.804444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.804444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.509612 (E_RNA) where: Base-Base interactions energy: -1283.773 where: short stacking energy: -545.921 Base-Backbone interact. energy: -2.525 local terms energy: -621.211094 where: bonds (distance) C4'-P energy: -123.221 bonds (distance) P-C4' energy: -117.659 flat angles C4'-P-C4' energy: -144.556 flat angles P-C4'-P energy: -84.283 tors. eta vs tors. theta energy: -151.493 Dist. restrs. and SS energy: 66.705 (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: 77 Temperature: 1.350000 Total energy: -1874.545632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.545632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.641782 (E_RNA) where: Base-Base interactions energy: -1349.899 where: short stacking energy: -546.192 Base-Backbone interact. energy: 0.309 local terms energy: -578.051629 where: bonds (distance) C4'-P energy: -132.880 bonds (distance) P-C4' energy: -79.934 flat angles C4'-P-C4' energy: -135.746 flat angles P-C4'-P energy: -81.059 tors. eta vs tors. theta energy: -148.433 Dist. restrs. and SS energy: 53.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -2768.240825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2768.240825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2819.345368 (E_RNA) where: Base-Base interactions energy: -1948.338 where: short stacking energy: -831.049 Base-Backbone interact. energy: 0.521 local terms energy: -871.528618 where: bonds (distance) C4'-P energy: -163.125 bonds (distance) P-C4' energy: -166.103 flat angles C4'-P-C4' energy: -187.060 flat angles P-C4'-P energy: -115.634 tors. eta vs tors. theta energy: -239.607 Dist. restrs. and SS energy: 51.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -2720.595347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2720.595347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2772.349540 (E_RNA) where: Base-Base interactions energy: -1914.801 where: short stacking energy: -796.977 Base-Backbone interact. energy: 0.707 local terms energy: -858.255818 where: bonds (distance) C4'-P energy: -145.185 bonds (distance) P-C4' energy: -153.878 flat angles C4'-P-C4' energy: -182.026 flat angles P-C4'-P energy: -134.081 tors. eta vs tors. theta energy: -243.085 Dist. restrs. and SS energy: 51.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -2605.890667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2605.890667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2657.915156 (E_RNA) where: Base-Base interactions energy: -1794.515 where: short stacking energy: -750.428 Base-Backbone interact. energy: -0.056 local terms energy: -863.343371 where: bonds (distance) C4'-P energy: -162.672 bonds (distance) P-C4' energy: -163.922 flat angles C4'-P-C4' energy: -181.678 flat angles P-C4'-P energy: -124.238 tors. eta vs tors. theta energy: -230.832 Dist. restrs. and SS energy: 52.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -2538.555777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2538.555777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2583.241938 (E_RNA) where: Base-Base interactions energy: -1792.516 where: short stacking energy: -739.534 Base-Backbone interact. energy: -3.235 local terms energy: -787.491551 where: bonds (distance) C4'-P energy: -138.950 bonds (distance) P-C4' energy: -144.499 flat angles C4'-P-C4' energy: -175.382 flat angles P-C4'-P energy: -106.912 tors. eta vs tors. theta energy: -221.747 Dist. restrs. and SS energy: 44.686 (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: 6 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -2479.265084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2479.265084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2532.541415 (E_RNA) where: Base-Base interactions energy: -1736.054 where: short stacking energy: -734.833 Base-Backbone interact. energy: -1.537 local terms energy: -794.949846 where: bonds (distance) C4'-P energy: -147.277 bonds (distance) P-C4' energy: -137.094 flat angles C4'-P-C4' energy: -170.320 flat angles P-C4'-P energy: -113.410 tors. eta vs tors. theta energy: -226.848 Dist. restrs. and SS energy: 53.276 (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: 10 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -2341.240283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2341.240283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2398.833943 (E_RNA) where: Base-Base interactions energy: -1675.473 where: short stacking energy: -699.231 Base-Backbone interact. energy: 1.020 local terms energy: -724.380603 where: bonds (distance) C4'-P energy: -123.041 bonds (distance) P-C4' energy: -146.917 flat angles C4'-P-C4' energy: -152.941 flat angles P-C4'-P energy: -92.367 tors. eta vs tors. theta energy: -209.115 Dist. restrs. and SS energy: 57.594 (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: 78 Temperature: 1.200000 Total energy: -2188.394202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.394202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.693418 (E_RNA) where: Base-Base interactions energy: -1515.332 where: short stacking energy: -605.629 Base-Backbone interact. energy: -0.459 local terms energy: -725.901983 where: bonds (distance) C4'-P energy: -132.271 bonds (distance) P-C4' energy: -142.029 flat angles C4'-P-C4' energy: -160.555 flat angles P-C4'-P energy: -102.434 tors. eta vs tors. theta energy: -188.613 Dist. restrs. and SS energy: 53.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -2113.637229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.637229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.755234 (E_RNA) where: Base-Base interactions energy: -1487.106 where: short stacking energy: -597.874 Base-Backbone interact. energy: -0.040 local terms energy: -680.608494 where: bonds (distance) C4'-P energy: -116.584 bonds (distance) P-C4' energy: -129.902 flat angles C4'-P-C4' energy: -155.122 flat angles P-C4'-P energy: -104.536 tors. eta vs tors. theta energy: -174.466 Dist. restrs. and SS energy: 54.118 (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: 78 Temperature: 1.300000 Total energy: -1968.575643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.575643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.860878 (E_RNA) where: Base-Base interactions energy: -1411.609 where: short stacking energy: -587.405 Base-Backbone interact. energy: 8.882 local terms energy: -627.133897 where: bonds (distance) C4'-P energy: -126.215 bonds (distance) P-C4' energy: -108.785 flat angles C4'-P-C4' energy: -154.646 flat angles P-C4'-P energy: -80.287 tors. eta vs tors. theta energy: -157.201 Dist. restrs. and SS energy: 61.285 (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: 7 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -1746.641184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.641184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.810920 (E_RNA) where: Base-Base interactions energy: -1253.274 where: short stacking energy: -517.053 Base-Backbone interact. energy: 1.695 local terms energy: -570.232475 where: bonds (distance) C4'-P energy: -117.443 bonds (distance) P-C4' energy: -105.999 flat angles C4'-P-C4' energy: -152.820 flat angles P-C4'-P energy: -68.662 tors. eta vs tors. theta energy: -125.308 Dist. restrs. and SS energy: 75.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -2798.341542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2798.341542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2853.193222 (E_RNA) where: Base-Base interactions energy: -1949.146 where: short stacking energy: -844.192 Base-Backbone interact. energy: -0.890 local terms energy: -903.157012 where: bonds (distance) C4'-P energy: -162.579 bonds (distance) P-C4' energy: -175.044 flat angles C4'-P-C4' energy: -190.198 flat angles P-C4'-P energy: -135.005 tors. eta vs tors. theta energy: -240.331 Dist. restrs. and SS energy: 54.852 (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: 1 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -2671.577192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2671.577192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2718.050257 (E_RNA) where: Base-Base interactions energy: -1873.438 where: short stacking energy: -803.678 Base-Backbone interact. energy: 2.220 local terms energy: -846.832123 where: bonds (distance) C4'-P energy: -159.895 bonds (distance) P-C4' energy: -162.078 flat angles C4'-P-C4' energy: -165.960 flat angles P-C4'-P energy: -128.467 tors. eta vs tors. theta energy: -230.431 Dist. restrs. and SS energy: 46.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -2560.386985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2560.386985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2610.924891 (E_RNA) where: Base-Base interactions energy: -1773.252 where: short stacking energy: -757.473 Base-Backbone interact. energy: -2.397 local terms energy: -835.276703 where: bonds (distance) C4'-P energy: -152.295 bonds (distance) P-C4' energy: -156.273 flat angles C4'-P-C4' energy: -169.795 flat angles P-C4'-P energy: -124.175 tors. eta vs tors. theta energy: -232.739 Dist. restrs. and SS energy: 50.538 (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: 5 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -2568.732359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2568.732359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2617.801508 (E_RNA) where: Base-Base interactions energy: -1805.745 where: short stacking energy: -776.821 Base-Backbone interact. energy: -3.920 local terms energy: -808.136221 where: bonds (distance) C4'-P energy: -139.724 bonds (distance) P-C4' energy: -150.041 flat angles C4'-P-C4' energy: -176.864 flat angles P-C4'-P energy: -120.277 tors. eta vs tors. theta energy: -221.230 Dist. restrs. and SS energy: 49.069 (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: 6 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -2502.975468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2502.975468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2562.427457 (E_RNA) where: Base-Base interactions energy: -1751.457 where: short stacking energy: -762.615 Base-Backbone interact. energy: -0.344 local terms energy: -810.626319 where: bonds (distance) C4'-P energy: -141.858 bonds (distance) P-C4' energy: -155.780 flat angles C4'-P-C4' energy: -172.345 flat angles P-C4'-P energy: -109.369 tors. eta vs tors. theta energy: -231.273 Dist. restrs. and SS energy: 59.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -2357.263029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.263029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2413.193024 (E_RNA) where: Base-Base interactions energy: -1647.651 where: short stacking energy: -701.213 Base-Backbone interact. energy: -2.202 local terms energy: -763.339237 where: bonds (distance) C4'-P energy: -126.836 bonds (distance) P-C4' energy: -147.556 flat angles C4'-P-C4' energy: -171.613 flat angles P-C4'-P energy: -109.743 tors. eta vs tors. theta energy: -207.591 Dist. restrs. and SS energy: 55.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -2192.449108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.449108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.322615 (E_RNA) where: Base-Base interactions energy: -1527.432 where: short stacking energy: -640.298 Base-Backbone interact. energy: 1.287 local terms energy: -725.177988 where: bonds (distance) C4'-P energy: -132.873 bonds (distance) P-C4' energy: -132.081 flat angles C4'-P-C4' energy: -160.784 flat angles P-C4'-P energy: -102.532 tors. eta vs tors. theta energy: -196.908 Dist. restrs. and SS energy: 58.874 (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: 2 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -2105.267903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.267903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.513953 (E_RNA) where: Base-Base interactions energy: -1466.862 where: short stacking energy: -600.413 Base-Backbone interact. energy: -0.770 local terms energy: -691.882189 where: bonds (distance) C4'-P energy: -135.618 bonds (distance) P-C4' energy: -136.503 flat angles C4'-P-C4' energy: -148.990 flat angles P-C4'-P energy: -91.471 tors. eta vs tors. theta energy: -179.301 Dist. restrs. and SS energy: 54.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -1972.020652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.020652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.747911 (E_RNA) where: Base-Base interactions energy: -1392.863 where: short stacking energy: -569.840 Base-Backbone interact. energy: 0.584 local terms energy: -639.468872 where: bonds (distance) C4'-P energy: -121.527 bonds (distance) P-C4' energy: -123.524 flat angles C4'-P-C4' energy: -136.947 flat angles P-C4'-P energy: -89.176 tors. eta vs tors. theta energy: -168.295 Dist. restrs. and SS energy: 59.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -1799.582927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.582927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.243909 (E_RNA) where: Base-Base interactions energy: -1251.204 where: short stacking energy: -535.800 Base-Backbone interact. energy: 0.594 local terms energy: -621.633318 where: bonds (distance) C4'-P energy: -146.643 bonds (distance) P-C4' energy: -113.001 flat angles C4'-P-C4' energy: -129.684 flat angles P-C4'-P energy: -80.130 tors. eta vs tors. theta energy: -152.174 Dist. restrs. and SS energy: 72.661 (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: 1 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -2765.656368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2765.656368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2812.858800 (E_RNA) where: Base-Base interactions energy: -1917.125 where: short stacking energy: -826.085 Base-Backbone interact. energy: 4.858 local terms energy: -900.591734 where: bonds (distance) C4'-P energy: -174.863 bonds (distance) P-C4' energy: -165.972 flat angles C4'-P-C4' energy: -192.995 flat angles P-C4'-P energy: -132.108 tors. eta vs tors. theta energy: -234.654 Dist. restrs. and SS energy: 47.202 (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: 9 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -2703.763268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2703.763268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2756.514019 (E_RNA) where: Base-Base interactions energy: -1912.149 where: short stacking energy: -811.087 Base-Backbone interact. energy: -4.084 local terms energy: -840.280949 where: bonds (distance) C4'-P energy: -155.388 bonds (distance) P-C4' energy: -164.047 flat angles C4'-P-C4' energy: -184.724 flat angles P-C4'-P energy: -104.173 tors. eta vs tors. theta energy: -231.949 Dist. restrs. and SS energy: 52.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -2571.341878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2571.341878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2627.982064 (E_RNA) where: Base-Base interactions energy: -1771.561 where: short stacking energy: -745.732 Base-Backbone interact. energy: 1.945 local terms energy: -858.366129 where: bonds (distance) C4'-P energy: -166.145 bonds (distance) P-C4' energy: -163.680 flat angles C4'-P-C4' energy: -180.718 flat angles P-C4'-P energy: -107.872 tors. eta vs tors. theta energy: -239.951 Dist. restrs. and SS energy: 56.640 (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: 5 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -2530.827279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2530.827279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2584.148764 (E_RNA) where: Base-Base interactions energy: -1764.129 where: short stacking energy: -769.824 Base-Backbone interact. energy: -2.500 local terms energy: -817.519228 where: bonds (distance) C4'-P energy: -145.291 bonds (distance) P-C4' energy: -148.858 flat angles C4'-P-C4' energy: -168.616 flat angles P-C4'-P energy: -120.270 tors. eta vs tors. theta energy: -234.484 Dist. restrs. and SS energy: 53.321 (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: 80 Temperature: 1.100000 Total energy: -2504.677940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2504.677940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2552.364691 (E_RNA) where: Base-Base interactions energy: -1782.320 where: short stacking energy: -731.468 Base-Backbone interact. energy: 0.817 local terms energy: -770.861351 where: bonds (distance) C4'-P energy: -132.993 bonds (distance) P-C4' energy: -146.483 flat angles C4'-P-C4' energy: -152.311 flat angles P-C4'-P energy: -111.384 tors. eta vs tors. theta energy: -227.690 Dist. restrs. and SS energy: 47.687 (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: 10 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -2335.800670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.800670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.936462 (E_RNA) where: Base-Base interactions energy: -1627.276 where: short stacking energy: -674.673 Base-Backbone interact. energy: -0.763 local terms energy: -753.897192 where: bonds (distance) C4'-P energy: -124.572 bonds (distance) P-C4' energy: -130.964 flat angles C4'-P-C4' energy: -175.997 flat angles P-C4'-P energy: -101.345 tors. eta vs tors. theta energy: -221.019 Dist. restrs. and SS energy: 46.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -2233.319985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.319985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.978304 (E_RNA) where: Base-Base interactions energy: -1546.310 where: short stacking energy: -659.500 Base-Backbone interact. energy: 1.633 local terms energy: -737.302051 where: bonds (distance) C4'-P energy: -140.558 bonds (distance) P-C4' energy: -129.991 flat angles C4'-P-C4' energy: -164.225 flat angles P-C4'-P energy: -96.434 tors. eta vs tors. theta energy: -206.094 Dist. restrs. and SS energy: 48.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -2121.477769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.477769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.612680 (E_RNA) where: Base-Base interactions energy: -1467.281 where: short stacking energy: -621.319 Base-Backbone interact. energy: -0.333 local terms energy: -697.998106 where: bonds (distance) C4'-P energy: -136.798 bonds (distance) P-C4' energy: -140.691 flat angles C4'-P-C4' energy: -151.653 flat angles P-C4'-P energy: -89.594 tors. eta vs tors. theta energy: -179.262 Dist. restrs. and SS energy: 44.135 (S_DIST_RNA) chem. 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: -1993.418747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.418747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.643569 (E_RNA) where: Base-Base interactions energy: -1409.075 where: short stacking energy: -559.859 Base-Backbone interact. energy: 0.114 local terms energy: -637.682353 where: bonds (distance) C4'-P energy: -121.284 bonds (distance) P-C4' energy: -125.451 flat angles C4'-P-C4' energy: -151.355 flat angles P-C4'-P energy: -78.989 tors. eta vs tors. theta energy: -160.604 Dist. restrs. and SS energy: 53.225 (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: 7 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -1776.185316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.185316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.687918 (E_RNA) where: Base-Base interactions energy: -1231.884 where: short stacking energy: -522.611 Base-Backbone interact. energy: -2.132 local terms energy: -609.671840 where: bonds (distance) C4'-P energy: -109.544 bonds (distance) P-C4' energy: -114.677 flat angles C4'-P-C4' energy: -148.043 flat angles P-C4'-P energy: -94.706 tors. eta vs tors. theta energy: -142.703 Dist. restrs. and SS energy: 67.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -2796.064647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2796.064647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2843.178528 (E_RNA) where: Base-Base interactions energy: -1932.294 where: short stacking energy: -833.692 Base-Backbone interact. energy: -3.535 local terms energy: -907.349300 where: bonds (distance) C4'-P energy: -163.881 bonds (distance) P-C4' energy: -168.354 flat angles C4'-P-C4' energy: -181.799 flat angles P-C4'-P energy: -137.901 tors. eta vs tors. theta energy: -255.415 Dist. restrs. and SS energy: 47.114 (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: 81 Temperature: 0.950000 Total energy: -2696.829667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2696.829667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2747.117126 (E_RNA) where: Base-Base interactions energy: -1889.371 where: short stacking energy: -811.289 Base-Backbone interact. energy: -0.082 local terms energy: -857.664913 where: bonds (distance) C4'-P energy: -148.913 bonds (distance) P-C4' energy: -168.151 flat angles C4'-P-C4' energy: -171.446 flat angles P-C4'-P energy: -132.853 tors. eta vs tors. theta energy: -236.303 Dist. restrs. and SS energy: 50.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -2591.217745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2591.217745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2648.900564 (E_RNA) where: Base-Base interactions energy: -1796.168 where: short stacking energy: -754.253 Base-Backbone interact. energy: -5.380 local terms energy: -847.352630 where: bonds (distance) C4'-P energy: -151.441 bonds (distance) P-C4' energy: -150.401 flat angles C4'-P-C4' energy: -174.355 flat angles P-C4'-P energy: -131.726 tors. eta vs tors. theta energy: -239.430 Dist. restrs. and SS energy: 57.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -2541.387316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2541.387316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2594.144464 (E_RNA) where: Base-Base interactions energy: -1807.140 where: short stacking energy: -759.466 Base-Backbone interact. energy: -3.155 local terms energy: -783.850008 where: bonds (distance) C4'-P energy: -141.499 bonds (distance) P-C4' energy: -128.571 flat angles C4'-P-C4' energy: -169.239 flat angles P-C4'-P energy: -117.025 tors. eta vs tors. theta energy: -227.516 Dist. restrs. and SS energy: 52.757 (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: 6 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -2489.311731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2489.311731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2539.052675 (E_RNA) where: Base-Base interactions energy: -1752.267 where: short stacking energy: -742.108 Base-Backbone interact. energy: -2.343 local terms energy: -784.441845 where: bonds (distance) C4'-P energy: -142.011 bonds (distance) P-C4' energy: -124.087 flat angles C4'-P-C4' energy: -168.003 flat angles P-C4'-P energy: -111.765 tors. eta vs tors. theta energy: -238.576 Dist. restrs. and SS energy: 49.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -2324.560894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2324.560894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2371.577134 (E_RNA) where: Base-Base interactions energy: -1615.741 where: short stacking energy: -694.691 Base-Backbone interact. energy: -5.485 local terms energy: -750.351119 where: bonds (distance) C4'-P energy: -144.050 bonds (distance) P-C4' energy: -146.166 flat angles C4'-P-C4' energy: -167.678 flat angles P-C4'-P energy: -97.247 tors. eta vs tors. theta energy: -195.210 Dist. restrs. and SS energy: 47.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -2217.029330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.029330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.234936 (E_RNA) where: Base-Base interactions energy: -1521.575 where: short stacking energy: -645.854 Base-Backbone interact. energy: -1.162 local terms energy: -737.498079 where: bonds (distance) C4'-P energy: -133.941 bonds (distance) P-C4' energy: -134.181 flat angles C4'-P-C4' energy: -163.691 flat angles P-C4'-P energy: -119.766 tors. eta vs tors. theta energy: -185.918 Dist. restrs. and SS energy: 43.206 (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: 4 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -2157.311873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.311873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.381127 (E_RNA) where: Base-Base interactions energy: -1523.692 where: short stacking energy: -613.968 Base-Backbone interact. energy: -1.989 local terms energy: -682.700900 where: bonds (distance) C4'-P energy: -109.762 bonds (distance) P-C4' energy: -140.302 flat angles C4'-P-C4' energy: -154.607 flat angles P-C4'-P energy: -80.365 tors. eta vs tors. theta energy: -197.665 Dist. restrs. and SS energy: 51.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -2055.353608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.353608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.753592 (E_RNA) where: Base-Base interactions energy: -1485.510 where: short stacking energy: -599.914 Base-Backbone interact. energy: 6.435 local terms energy: -636.678866 where: bonds (distance) C4'-P energy: -120.057 bonds (distance) P-C4' energy: -116.120 flat angles C4'-P-C4' energy: -154.301 flat angles P-C4'-P energy: -86.696 tors. eta vs tors. theta energy: -159.505 Dist. restrs. and SS energy: 60.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -1763.640875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.640875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.572056 (E_RNA) where: Base-Base interactions energy: -1217.874 where: short stacking energy: -523.853 Base-Backbone interact. energy: -0.802 local terms energy: -607.896303 where: bonds (distance) C4'-P energy: -127.981 bonds (distance) P-C4' energy: -132.258 flat angles C4'-P-C4' energy: -136.140 flat angles P-C4'-P energy: -77.764 tors. eta vs tors. theta energy: -133.752 Dist. restrs. and SS energy: 62.931 (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: 9 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -2783.964188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2783.964188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2835.609117 (E_RNA) where: Base-Base interactions energy: -1961.179 where: short stacking energy: -849.525 Base-Backbone interact. energy: -3.892 local terms energy: -870.538754 where: bonds (distance) C4'-P energy: -147.934 bonds (distance) P-C4' energy: -171.586 flat angles C4'-P-C4' energy: -180.709 flat angles P-C4'-P energy: -125.992 tors. eta vs tors. theta energy: -244.317 Dist. restrs. and SS energy: 51.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -2729.516119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2729.516119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2779.953949 (E_RNA) where: Base-Base interactions energy: -1931.114 where: short stacking energy: -831.634 Base-Backbone interact. energy: -1.683 local terms energy: -847.157305 where: bonds (distance) C4'-P energy: -147.130 bonds (distance) P-C4' energy: -163.574 flat angles C4'-P-C4' energy: -179.792 flat angles P-C4'-P energy: -100.294 tors. eta vs tors. theta energy: -256.367 Dist. restrs. and SS energy: 50.438 (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: 5 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -2578.121289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2578.121289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2623.865676 (E_RNA) where: Base-Base interactions energy: -1808.154 where: short stacking energy: -773.218 Base-Backbone interact. energy: -3.669 local terms energy: -812.042936 where: bonds (distance) C4'-P energy: -120.256 bonds (distance) P-C4' energy: -159.659 flat angles C4'-P-C4' energy: -171.980 flat angles P-C4'-P energy: -123.466 tors. eta vs tors. theta energy: -236.682 Dist. restrs. and SS energy: 45.744 (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: 82 Temperature: 1.050000 Total energy: -2534.505928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2534.505928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2582.168739 (E_RNA) where: Base-Base interactions energy: -1764.915 where: short stacking energy: -747.072 Base-Backbone interact. energy: 0.459 local terms energy: -817.712641 where: bonds (distance) C4'-P energy: -154.828 bonds (distance) P-C4' energy: -145.310 flat angles C4'-P-C4' energy: -175.588 flat angles P-C4'-P energy: -113.064 tors. eta vs tors. theta energy: -228.923 Dist. restrs. and SS energy: 47.663 (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: 82 Temperature: 1.100000 Total energy: -2471.749133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2471.749133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2527.035656 (E_RNA) where: Base-Base interactions energy: -1764.265 where: short stacking energy: -722.411 Base-Backbone interact. energy: -0.389 local terms energy: -762.381671 where: bonds (distance) C4'-P energy: -138.725 bonds (distance) P-C4' energy: -138.918 flat angles C4'-P-C4' energy: -165.048 flat angles P-C4'-P energy: -107.936 tors. eta vs tors. theta energy: -211.755 Dist. restrs. and SS energy: 55.287 (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: 3 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -2298.649455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2298.649455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2346.432720 (E_RNA) where: Base-Base interactions energy: -1599.250 where: short stacking energy: -687.237 Base-Backbone interact. energy: -2.204 local terms energy: -744.977873 where: bonds (distance) C4'-P energy: -138.068 bonds (distance) P-C4' energy: -143.911 flat angles C4'-P-C4' energy: -172.471 flat angles P-C4'-P energy: -97.780 tors. eta vs tors. theta energy: -192.747 Dist. restrs. and SS energy: 47.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -2219.341155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.341155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.217966 (E_RNA) where: Base-Base interactions energy: -1574.783 where: short stacking energy: -669.897 Base-Backbone interact. energy: 5.231 local terms energy: -703.666154 where: bonds (distance) C4'-P energy: -142.211 bonds (distance) P-C4' energy: -114.001 flat angles C4'-P-C4' energy: -160.856 flat angles P-C4'-P energy: -89.214 tors. eta vs tors. theta energy: -197.384 Dist. restrs. and SS energy: 53.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -2154.002707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.002707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.880362 (E_RNA) where: Base-Base interactions energy: -1524.413 where: short stacking energy: -639.704 Base-Backbone interact. energy: 3.717 local terms energy: -694.184774 where: bonds (distance) C4'-P energy: -139.545 bonds (distance) P-C4' energy: -130.002 flat angles C4'-P-C4' energy: -158.647 flat angles P-C4'-P energy: -90.332 tors. eta vs tors. theta energy: -175.659 Dist. restrs. and SS energy: 60.878 (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: 2 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -2015.985051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.985051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.202803 (E_RNA) where: Base-Base interactions energy: -1394.159 where: short stacking energy: -586.343 Base-Backbone interact. energy: -1.909 local terms energy: -667.135378 where: bonds (distance) C4'-P energy: -136.400 bonds (distance) P-C4' energy: -127.249 flat angles C4'-P-C4' energy: -149.162 flat angles P-C4'-P energy: -88.495 tors. eta vs tors. theta energy: -165.830 Dist. restrs. and SS energy: 47.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -1758.986127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.986127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.942471 (E_RNA) where: Base-Base interactions energy: -1210.249 where: short stacking energy: -522.759 Base-Backbone interact. energy: -1.079 local terms energy: -604.614615 where: bonds (distance) C4'-P energy: -120.801 bonds (distance) P-C4' energy: -116.919 flat angles C4'-P-C4' energy: -126.094 flat angles P-C4'-P energy: -80.347 tors. eta vs tors. theta energy: -160.455 Dist. restrs. and SS energy: 56.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -2746.545063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2746.545063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2798.855930 (E_RNA) where: Base-Base interactions energy: -1923.361 where: short stacking energy: -836.074 Base-Backbone interact. energy: -0.435 local terms energy: -875.059514 where: bonds (distance) C4'-P energy: -149.749 bonds (distance) P-C4' energy: -154.359 flat angles C4'-P-C4' energy: -195.935 flat angles P-C4'-P energy: -133.420 tors. eta vs tors. theta energy: -241.596 Dist. restrs. and SS energy: 52.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -2642.726088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2642.726088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2686.744620 (E_RNA) where: Base-Base interactions energy: -1840.299 where: short stacking energy: -799.442 Base-Backbone interact. energy: 4.935 local terms energy: -851.381051 where: bonds (distance) C4'-P energy: -149.254 bonds (distance) P-C4' energy: -147.034 flat angles C4'-P-C4' energy: -183.730 flat angles P-C4'-P energy: -129.492 tors. eta vs tors. theta energy: -241.871 Dist. restrs. and SS energy: 44.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -2637.613832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2637.613832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2687.043557 (E_RNA) where: Base-Base interactions energy: -1850.313 where: short stacking energy: -779.854 Base-Backbone interact. energy: -0.396 local terms energy: -836.333886 where: bonds (distance) C4'-P energy: -157.254 bonds (distance) P-C4' energy: -131.507 flat angles C4'-P-C4' energy: -185.631 flat angles P-C4'-P energy: -118.201 tors. eta vs tors. theta energy: -243.741 Dist. restrs. and SS energy: 49.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -2528.840235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2528.840235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2571.973989 (E_RNA) where: Base-Base interactions energy: -1802.060 where: short stacking energy: -728.518 Base-Backbone interact. energy: -1.687 local terms energy: -768.227705 where: bonds (distance) C4'-P energy: -131.680 bonds (distance) P-C4' energy: -146.834 flat angles C4'-P-C4' energy: -165.458 flat angles P-C4'-P energy: -113.057 tors. eta vs tors. theta energy: -211.199 Dist. restrs. and SS energy: 43.134 (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: 8 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -2444.531241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2444.531241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2498.994037 (E_RNA) where: Base-Base interactions energy: -1698.670 where: short stacking energy: -712.872 Base-Backbone interact. energy: -6.367 local terms energy: -793.956978 where: bonds (distance) C4'-P energy: -148.392 bonds (distance) P-C4' energy: -149.965 flat angles C4'-P-C4' energy: -160.732 flat angles P-C4'-P energy: -129.312 tors. eta vs tors. theta energy: -205.556 Dist. restrs. and SS energy: 54.463 (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: 10 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -2308.774304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.774304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2355.558262 (E_RNA) where: Base-Base interactions energy: -1600.301 where: short stacking energy: -666.335 Base-Backbone interact. energy: -1.804 local terms energy: -753.453911 where: bonds (distance) C4'-P energy: -153.550 bonds (distance) P-C4' energy: -137.226 flat angles C4'-P-C4' energy: -159.425 flat angles P-C4'-P energy: -105.977 tors. eta vs tors. theta energy: -197.276 Dist. restrs. and SS energy: 46.784 (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: 3 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -2276.173800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.173800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.443090 (E_RNA) where: Base-Base interactions energy: -1563.267 where: short stacking energy: -651.061 Base-Backbone interact. energy: 0.843 local terms energy: -768.019664 where: bonds (distance) C4'-P energy: -142.950 bonds (distance) P-C4' energy: -161.443 flat angles C4'-P-C4' energy: -148.463 flat angles P-C4'-P energy: -115.440 tors. eta vs tors. theta energy: -199.723 Dist. restrs. and SS energy: 54.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -2159.654320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.654320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.833227 (E_RNA) where: Base-Base interactions energy: -1497.695 where: short stacking energy: -645.174 Base-Backbone interact. energy: -2.372 local terms energy: -713.766402 where: bonds (distance) C4'-P energy: -152.989 bonds (distance) P-C4' energy: -143.305 flat angles C4'-P-C4' energy: -146.578 flat angles P-C4'-P energy: -90.574 tors. eta vs tors. theta energy: -180.320 Dist. restrs. and SS energy: 54.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -2026.780607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.780607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.458999 (E_RNA) where: Base-Base interactions energy: -1425.175 where: short stacking energy: -573.331 Base-Backbone interact. energy: 3.711 local terms energy: -656.994762 where: bonds (distance) C4'-P energy: -122.888 bonds (distance) P-C4' energy: -106.509 flat angles C4'-P-C4' energy: -163.682 flat angles P-C4'-P energy: -103.475 tors. eta vs tors. theta energy: -160.441 Dist. restrs. and SS energy: 51.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -1783.828638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.828638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.950594 (E_RNA) where: Base-Base interactions energy: -1289.660 where: short stacking energy: -544.315 Base-Backbone interact. energy: -1.546 local terms energy: -562.745149 where: bonds (distance) C4'-P energy: -104.554 bonds (distance) P-C4' energy: -93.223 flat angles C4'-P-C4' energy: -135.671 flat angles P-C4'-P energy: -83.957 tors. eta vs tors. theta energy: -145.340 Dist. restrs. and SS energy: 70.122 (S_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: 84 Temperature: 0.900000 Total energy: -2771.437341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2771.437341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2821.954595 (E_RNA) where: Base-Base interactions energy: -1915.199 where: short stacking energy: -824.201 Base-Backbone interact. energy: -0.469 local terms energy: -906.286589 where: bonds (distance) C4'-P energy: -153.654 bonds (distance) P-C4' energy: -181.947 flat angles C4'-P-C4' energy: -192.301 flat angles P-C4'-P energy: -131.356 tors. eta vs tors. theta energy: -247.029 Dist. restrs. and SS energy: 50.517 (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: 5 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -2690.341512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2690.341512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2734.698228 (E_RNA) where: Base-Base interactions energy: -1871.516 where: short stacking energy: -809.735 Base-Backbone interact. energy: 1.336 local terms energy: -864.518703 where: bonds (distance) C4'-P energy: -151.979 bonds (distance) P-C4' energy: -158.330 flat angles C4'-P-C4' energy: -186.880 flat angles P-C4'-P energy: -123.697 tors. eta vs tors. theta energy: -243.632 Dist. restrs. and SS energy: 44.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -2617.292008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2617.292008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2669.172574 (E_RNA) where: Base-Base interactions energy: -1846.104 where: short stacking energy: -795.377 Base-Backbone interact. energy: -2.417 local terms energy: -820.651267 where: bonds (distance) C4'-P energy: -156.931 bonds (distance) P-C4' energy: -140.513 flat angles C4'-P-C4' energy: -173.737 flat angles P-C4'-P energy: -111.830 tors. eta vs tors. theta energy: -237.640 Dist. restrs. and SS energy: 51.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -2545.994782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2545.994782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2599.072378 (E_RNA) where: Base-Base interactions energy: -1830.974 where: short stacking energy: -766.225 Base-Backbone interact. energy: -1.917 local terms energy: -766.181299 where: bonds (distance) C4'-P energy: -133.671 bonds (distance) P-C4' energy: -134.592 flat angles C4'-P-C4' energy: -176.152 flat angles P-C4'-P energy: -102.221 tors. eta vs tors. theta energy: -219.545 Dist. restrs. and SS energy: 53.078 (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: 8 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -2434.596943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2434.596943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2488.873567 (E_RNA) where: Base-Base interactions energy: -1667.988 where: short stacking energy: -716.143 Base-Backbone interact. energy: -3.879 local terms energy: -817.006560 where: bonds (distance) C4'-P energy: -152.475 bonds (distance) P-C4' energy: -132.465 flat angles C4'-P-C4' energy: -187.508 flat angles P-C4'-P energy: -118.508 tors. eta vs tors. theta energy: -226.050 Dist. restrs. and SS energy: 54.277 (S_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: 84 Temperature: 1.150000 Total energy: -2335.649841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.649841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2388.653318 (E_RNA) where: Base-Base interactions energy: -1620.008 where: short stacking energy: -682.961 Base-Backbone interact. energy: -1.509 local terms energy: -767.136137 where: bonds (distance) C4'-P energy: -129.809 bonds (distance) P-C4' energy: -139.932 flat angles C4'-P-C4' energy: -169.509 flat angles P-C4'-P energy: -121.061 tors. eta vs tors. theta energy: -206.825 Dist. restrs. and SS energy: 53.003 (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: 3 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -2277.095040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.095040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2335.481940 (E_RNA) where: Base-Base interactions energy: -1618.099 where: short stacking energy: -689.196 Base-Backbone interact. energy: -1.158 local terms energy: -716.224583 where: bonds (distance) C4'-P energy: -134.746 bonds (distance) P-C4' energy: -125.864 flat angles C4'-P-C4' energy: -157.181 flat angles P-C4'-P energy: -101.609 tors. eta vs tors. theta energy: -196.825 Dist. restrs. and SS energy: 58.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -2151.200824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.200824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.026322 (E_RNA) where: Base-Base interactions energy: -1514.908 where: short stacking energy: -661.393 Base-Backbone interact. energy: 4.090 local terms energy: -692.208226 where: bonds (distance) C4'-P energy: -125.307 bonds (distance) P-C4' energy: -113.743 flat angles C4'-P-C4' energy: -157.497 flat angles P-C4'-P energy: -89.623 tors. eta vs tors. theta energy: -206.039 Dist. restrs. and SS energy: 51.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -2080.623918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.623918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.423439 (E_RNA) where: Base-Base interactions energy: -1504.910 where: short stacking energy: -618.361 Base-Backbone interact. energy: -0.575 local terms energy: -632.938465 where: bonds (distance) C4'-P energy: -108.383 bonds (distance) P-C4' energy: -134.680 flat angles C4'-P-C4' energy: -132.836 flat angles P-C4'-P energy: -78.334 tors. eta vs tors. theta energy: -178.706 Dist. restrs. and SS energy: 57.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -1869.695866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.695866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.464369 (E_RNA) where: Base-Base interactions energy: -1304.052 where: short stacking energy: -528.714 Base-Backbone interact. energy: -0.433 local terms energy: -635.979395 where: bonds (distance) C4'-P energy: -107.278 bonds (distance) P-C4' energy: -137.478 flat angles C4'-P-C4' energy: -143.332 flat angles P-C4'-P energy: -104.504 tors. eta vs tors. theta energy: -143.387 Dist. restrs. and SS energy: 70.769 (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: 9 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -2779.454839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2779.454839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2828.779331 (E_RNA) where: Base-Base interactions energy: -1957.871 where: short stacking energy: -837.840 Base-Backbone interact. energy: 3.346 local terms energy: -874.253654 where: bonds (distance) C4'-P energy: -148.274 bonds (distance) P-C4' energy: -157.499 flat angles C4'-P-C4' energy: -193.287 flat angles P-C4'-P energy: -131.083 tors. eta vs tors. theta energy: -244.110 Dist. restrs. and SS energy: 49.324 (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: 5 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -2676.961120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2676.961120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2726.274690 (E_RNA) where: Base-Base interactions energy: -1849.224 where: short stacking energy: -787.268 Base-Backbone interact. energy: -1.554 local terms energy: -875.497220 where: bonds (distance) C4'-P energy: -156.617 bonds (distance) P-C4' energy: -178.814 flat angles C4'-P-C4' energy: -178.199 flat angles P-C4'-P energy: -131.795 tors. eta vs tors. theta energy: -230.073 Dist. restrs. and SS energy: 49.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -2601.271170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2601.271170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2652.823827 (E_RNA) where: Base-Base interactions energy: -1824.556 where: short stacking energy: -770.559 Base-Backbone interact. energy: -2.393 local terms energy: -825.874590 where: bonds (distance) C4'-P energy: -154.733 bonds (distance) P-C4' energy: -146.975 flat angles C4'-P-C4' energy: -176.342 flat angles P-C4'-P energy: -113.936 tors. eta vs tors. theta energy: -233.889 Dist. restrs. and SS energy: 51.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -2603.147529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2603.147529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2664.297870 (E_RNA) where: Base-Base interactions energy: -1825.826 where: short stacking energy: -758.134 Base-Backbone interact. energy: -2.704 local terms energy: -835.768150 where: bonds (distance) C4'-P energy: -129.000 bonds (distance) P-C4' energy: -144.134 flat angles C4'-P-C4' energy: -179.484 flat angles P-C4'-P energy: -130.657 tors. eta vs tors. theta energy: -252.494 Dist. restrs. and SS energy: 61.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -2462.658370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2462.658370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2514.334516 (E_RNA) where: Base-Base interactions energy: -1724.138 where: short stacking energy: -740.875 Base-Backbone interact. energy: 2.570 local terms energy: -792.766972 where: bonds (distance) C4'-P energy: -132.910 bonds (distance) P-C4' energy: -132.597 flat angles C4'-P-C4' energy: -166.976 flat angles P-C4'-P energy: -126.886 tors. eta vs tors. theta energy: -233.398 Dist. restrs. and SS energy: 51.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -2424.141274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2424.141274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2479.985523 (E_RNA) where: Base-Base interactions energy: -1708.606 where: short stacking energy: -725.554 Base-Backbone interact. energy: -3.223 local terms energy: -768.156661 where: bonds (distance) C4'-P energy: -135.014 bonds (distance) P-C4' energy: -128.044 flat angles C4'-P-C4' energy: -167.571 flat angles P-C4'-P energy: -107.707 tors. eta vs tors. theta energy: -229.820 Dist. restrs. and SS energy: 55.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -2250.579420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.579420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2303.023193 (E_RNA) where: Base-Base interactions energy: -1565.750 where: short stacking energy: -652.476 Base-Backbone interact. energy: -0.739 local terms energy: -736.534727 where: bonds (distance) C4'-P energy: -137.963 bonds (distance) P-C4' energy: -146.680 flat angles C4'-P-C4' energy: -148.480 flat angles P-C4'-P energy: -107.828 tors. eta vs tors. theta energy: -195.583 Dist. restrs. and SS energy: 52.444 (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: 2 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -2190.604456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.604456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.886913 (E_RNA) where: Base-Base interactions energy: -1536.975 where: short stacking energy: -636.692 Base-Backbone interact. energy: -3.402 local terms energy: -704.509485 where: bonds (distance) C4'-P energy: -133.379 bonds (distance) P-C4' energy: -142.793 flat angles C4'-P-C4' energy: -145.682 flat angles P-C4'-P energy: -92.889 tors. eta vs tors. theta energy: -189.766 Dist. restrs. and SS energy: 54.282 (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: 85 Temperature: 1.300000 Total energy: -2075.337518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.337518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.801265 (E_RNA) where: Base-Base interactions energy: -1473.209 where: short stacking energy: -605.633 Base-Backbone interact. energy: -0.780 local terms energy: -667.812551 where: bonds (distance) C4'-P energy: -111.523 bonds (distance) P-C4' energy: -138.100 flat angles C4'-P-C4' energy: -155.568 flat angles P-C4'-P energy: -85.191 tors. eta vs tors. theta energy: -177.430 Dist. restrs. and SS energy: 66.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -1871.909067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.909067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.353062 (E_RNA) where: Base-Base interactions energy: -1302.693 where: short stacking energy: -558.329 Base-Backbone interact. energy: -0.976 local terms energy: -623.684536 where: bonds (distance) C4'-P energy: -108.472 bonds (distance) P-C4' energy: -139.830 flat angles C4'-P-C4' energy: -144.676 flat angles P-C4'-P energy: -82.548 tors. eta vs tors. theta energy: -148.159 Dist. restrs. and SS energy: 55.444 (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: 9 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -2768.314082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2768.314082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2818.350864 (E_RNA) where: Base-Base interactions energy: -1936.842 where: short stacking energy: -796.442 Base-Backbone interact. energy: -1.080 local terms energy: -880.428399 where: bonds (distance) C4'-P energy: -147.521 bonds (distance) P-C4' energy: -166.592 flat angles C4'-P-C4' energy: -195.821 flat angles P-C4'-P energy: -136.061 tors. eta vs tors. theta energy: -234.433 Dist. restrs. and SS energy: 50.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -2696.583536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2696.583536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2742.057589 (E_RNA) where: Base-Base interactions energy: -1916.829 where: short stacking energy: -824.312 Base-Backbone interact. energy: 0.196 local terms energy: -825.424225 where: bonds (distance) C4'-P energy: -135.844 bonds (distance) P-C4' energy: -135.684 flat angles C4'-P-C4' energy: -183.907 flat angles P-C4'-P energy: -126.046 tors. eta vs tors. theta energy: -243.943 Dist. restrs. and SS energy: 45.474 (S_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: 86 Temperature: 1.000000 Total energy: -2660.378673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2660.378673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2705.058317 (E_RNA) where: Base-Base interactions energy: -1880.707 where: short stacking energy: -773.205 Base-Backbone interact. energy: -0.192 local terms energy: -824.158978 where: bonds (distance) C4'-P energy: -166.299 bonds (distance) P-C4' energy: -138.963 flat angles C4'-P-C4' energy: -159.626 flat angles P-C4'-P energy: -122.803 tors. eta vs tors. theta energy: -236.468 Dist. restrs. and SS energy: 44.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -2565.503026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2565.503026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2619.445904 (E_RNA) where: Base-Base interactions energy: -1833.849 where: short stacking energy: -765.562 Base-Backbone interact. energy: -1.829 local terms energy: -783.767656 where: bonds (distance) C4'-P energy: -128.288 bonds (distance) P-C4' energy: -149.328 flat angles C4'-P-C4' energy: -176.135 flat angles P-C4'-P energy: -94.101 tors. eta vs tors. theta energy: -235.916 Dist. restrs. and SS energy: 53.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -2437.109258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2437.109258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2494.039803 (E_RNA) where: Base-Base interactions energy: -1703.636 where: short stacking energy: -717.542 Base-Backbone interact. energy: 2.959 local terms energy: -793.362733 where: bonds (distance) C4'-P energy: -135.039 bonds (distance) P-C4' energy: -145.749 flat angles C4'-P-C4' energy: -177.160 flat angles P-C4'-P energy: -106.827 tors. eta vs tors. theta energy: -228.588 Dist. restrs. and SS energy: 56.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -2363.999026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2363.999026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2415.951969 (E_RNA) where: Base-Base interactions energy: -1683.406 where: short stacking energy: -712.710 Base-Backbone interact. energy: -4.159 local terms energy: -728.386819 where: bonds (distance) C4'-P energy: -125.158 bonds (distance) P-C4' energy: -141.227 flat angles C4'-P-C4' energy: -145.022 flat angles P-C4'-P energy: -107.064 tors. eta vs tors. theta energy: -209.915 Dist. restrs. and SS energy: 51.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -2257.115820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.115820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2309.782072 (E_RNA) where: Base-Base interactions energy: -1599.762 where: short stacking energy: -664.667 Base-Backbone interact. energy: -0.820 local terms energy: -709.199817 where: bonds (distance) C4'-P energy: -125.416 bonds (distance) P-C4' energy: -126.298 flat angles C4'-P-C4' energy: -159.397 flat angles P-C4'-P energy: -104.735 tors. eta vs tors. theta energy: -193.355 Dist. restrs. and SS energy: 52.666 (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: 2 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -2253.551329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.551329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.961082 (E_RNA) where: Base-Base interactions energy: -1587.375 where: short stacking energy: -670.089 Base-Backbone interact. energy: 1.328 local terms energy: -719.914369 where: bonds (distance) C4'-P energy: -142.542 bonds (distance) P-C4' energy: -138.429 flat angles C4'-P-C4' energy: -146.189 flat angles P-C4'-P energy: -100.668 tors. eta vs tors. theta energy: -192.087 Dist. restrs. and SS energy: 52.410 (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: 86 Temperature: 1.300000 Total energy: -2058.217803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.217803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.327734 (E_RNA) where: Base-Base interactions energy: -1429.526 where: short stacking energy: -598.759 Base-Backbone interact. energy: -1.494 local terms energy: -696.307347 where: bonds (distance) C4'-P energy: -132.960 bonds (distance) P-C4' energy: -134.860 flat angles C4'-P-C4' energy: -161.158 flat angles P-C4'-P energy: -95.702 tors. eta vs tors. theta energy: -171.627 Dist. restrs. and SS energy: 69.110 (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: 7 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -1939.823756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.823756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.917499 (E_RNA) where: Base-Base interactions energy: -1369.414 where: short stacking energy: -553.782 Base-Backbone interact. energy: -1.862 local terms energy: -626.641672 where: bonds (distance) C4'-P energy: -117.220 bonds (distance) P-C4' energy: -109.297 flat angles C4'-P-C4' energy: -158.123 flat angles P-C4'-P energy: -78.517 tors. eta vs tors. theta energy: -163.484 Dist. restrs. and SS energy: 58.094 (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: 87 Temperature: 0.900000 Total energy: -2763.152432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2763.152432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2813.666596 (E_RNA) where: Base-Base interactions energy: -1929.841 where: short stacking energy: -823.606 Base-Backbone interact. energy: -3.622 local terms energy: -880.204136 where: bonds (distance) C4'-P energy: -148.436 bonds (distance) P-C4' energy: -161.869 flat angles C4'-P-C4' energy: -189.322 flat angles P-C4'-P energy: -130.859 tors. eta vs tors. theta energy: -249.718 Dist. restrs. and SS energy: 50.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -2698.048133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2698.048133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2742.490046 (E_RNA) where: Base-Base interactions energy: -1888.573 where: short stacking energy: -801.612 Base-Backbone interact. energy: -1.336 local terms energy: -852.581286 where: bonds (distance) C4'-P energy: -144.969 bonds (distance) P-C4' energy: -159.808 flat angles C4'-P-C4' energy: -178.960 flat angles P-C4'-P energy: -126.108 tors. eta vs tors. theta energy: -242.737 Dist. restrs. and SS energy: 44.442 (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: 1 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -2636.053933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2636.053933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2687.999942 (E_RNA) where: Base-Base interactions energy: -1823.955 where: short stacking energy: -773.138 Base-Backbone interact. energy: -3.916 local terms energy: -860.129159 where: bonds (distance) C4'-P energy: -165.676 bonds (distance) P-C4' energy: -157.327 flat angles C4'-P-C4' energy: -185.939 flat angles P-C4'-P energy: -129.992 tors. eta vs tors. theta energy: -221.194 Dist. restrs. and SS energy: 51.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -2547.724066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2547.724066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2599.307100 (E_RNA) where: Base-Base interactions energy: -1802.362 where: short stacking energy: -717.267 Base-Backbone interact. energy: 2.788 local terms energy: -799.733331 where: bonds (distance) C4'-P energy: -133.883 bonds (distance) P-C4' energy: -170.141 flat angles C4'-P-C4' energy: -161.834 flat angles P-C4'-P energy: -108.183 tors. eta vs tors. theta energy: -225.693 Dist. restrs. and SS energy: 51.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -2422.349771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2422.349771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2477.089898 (E_RNA) where: Base-Base interactions energy: -1688.217 where: short stacking energy: -716.962 Base-Backbone interact. energy: -2.595 local terms energy: -786.278538 where: bonds (distance) C4'-P energy: -145.373 bonds (distance) P-C4' energy: -157.873 flat angles C4'-P-C4' energy: -155.008 flat angles P-C4'-P energy: -111.415 tors. eta vs tors. theta energy: -216.610 Dist. restrs. and SS energy: 54.740 (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: 8 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -2393.598621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2393.598621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2445.045044 (E_RNA) where: Base-Base interactions energy: -1691.328 where: short stacking energy: -713.948 Base-Backbone interact. energy: 4.188 local terms energy: -757.904833 where: bonds (distance) C4'-P energy: -129.002 bonds (distance) P-C4' energy: -153.823 flat angles C4'-P-C4' energy: -159.889 flat angles P-C4'-P energy: -106.967 tors. eta vs tors. theta energy: -208.225 Dist. restrs. and SS energy: 51.446 (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: 10 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -2251.053836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.053836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2296.986129 (E_RNA) where: Base-Base interactions energy: -1548.784 where: short stacking energy: -668.389 Base-Backbone interact. energy: -4.046 local terms energy: -744.156614 where: bonds (distance) C4'-P energy: -139.869 bonds (distance) P-C4' energy: -127.410 flat angles C4'-P-C4' energy: -172.849 flat angles P-C4'-P energy: -90.677 tors. eta vs tors. theta energy: -213.351 Dist. restrs. and SS energy: 45.932 (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: 2 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -2238.021943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.021943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.112188 (E_RNA) where: Base-Base interactions energy: -1590.612 where: short stacking energy: -690.818 Base-Backbone interact. energy: 1.150 local terms energy: -708.649706 where: bonds (distance) C4'-P energy: -125.770 bonds (distance) P-C4' energy: -123.338 flat angles C4'-P-C4' energy: -150.976 flat angles P-C4'-P energy: -97.594 tors. eta vs tors. theta energy: -210.971 Dist. restrs. and SS energy: 60.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -2068.524887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.524887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.328799 (E_RNA) where: Base-Base interactions energy: -1438.912 where: short stacking energy: -611.970 Base-Backbone interact. energy: 2.732 local terms energy: -680.148022 where: bonds (distance) C4'-P energy: -128.409 bonds (distance) P-C4' energy: -121.686 flat angles C4'-P-C4' energy: -146.949 flat angles P-C4'-P energy: -88.073 tors. eta vs tors. theta energy: -195.032 Dist. restrs. and SS energy: 47.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -2002.618632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.618632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.732200 (E_RNA) where: Base-Base interactions energy: -1381.713 where: short stacking energy: -573.082 Base-Backbone interact. energy: -0.518 local terms energy: -684.501455 where: bonds (distance) C4'-P energy: -124.429 bonds (distance) P-C4' energy: -140.260 flat angles C4'-P-C4' energy: -152.792 flat angles P-C4'-P energy: -94.542 tors. eta vs tors. theta energy: -172.479 Dist. restrs. and SS energy: 64.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -2766.304321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2766.304321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2817.916566 (E_RNA) where: Base-Base interactions energy: -1954.632 where: short stacking energy: -808.838 Base-Backbone interact. energy: -3.637 local terms energy: -859.647374 where: bonds (distance) C4'-P energy: -157.842 bonds (distance) P-C4' energy: -148.155 flat angles C4'-P-C4' energy: -174.414 flat angles P-C4'-P energy: -145.822 tors. eta vs tors. theta energy: -233.416 Dist. restrs. and SS energy: 51.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -2670.594993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2670.594993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2726.536316 (E_RNA) where: Base-Base interactions energy: -1863.276 where: short stacking energy: -829.001 Base-Backbone interact. energy: 0.390 local terms energy: -863.650584 where: bonds (distance) C4'-P energy: -153.317 bonds (distance) P-C4' energy: -158.431 flat angles C4'-P-C4' energy: -187.529 flat angles P-C4'-P energy: -114.137 tors. eta vs tors. theta energy: -250.236 Dist. restrs. and SS energy: 55.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -2620.836128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2620.836128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2674.209495 (E_RNA) where: Base-Base interactions energy: -1826.738 where: short stacking energy: -792.728 Base-Backbone interact. energy: -1.642 local terms energy: -845.829693 where: bonds (distance) C4'-P energy: -151.116 bonds (distance) P-C4' energy: -150.103 flat angles C4'-P-C4' energy: -180.519 flat angles P-C4'-P energy: -126.164 tors. eta vs tors. theta energy: -237.928 Dist. restrs. and SS energy: 53.373 (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: 6 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -2543.451032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2543.451032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2597.202993 (E_RNA) where: Base-Base interactions energy: -1814.937 where: short stacking energy: -757.952 Base-Backbone interact. energy: -2.326 local terms energy: -779.940092 where: bonds (distance) C4'-P energy: -148.012 bonds (distance) P-C4' energy: -128.612 flat angles C4'-P-C4' energy: -178.477 flat angles P-C4'-P energy: -112.554 tors. eta vs tors. theta energy: -212.286 Dist. restrs. and SS energy: 53.752 (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: 88 Temperature: 1.100000 Total energy: -2469.068943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2469.068943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2522.278064 (E_RNA) where: Base-Base interactions energy: -1709.497 where: short stacking energy: -726.422 Base-Backbone interact. energy: 1.651 local terms energy: -814.432286 where: bonds (distance) C4'-P energy: -144.420 bonds (distance) P-C4' energy: -148.407 flat angles C4'-P-C4' energy: -174.098 flat angles P-C4'-P energy: -114.010 tors. eta vs tors. theta energy: -233.497 Dist. restrs. and SS energy: 53.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -2377.755019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2377.755019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2439.790042 (E_RNA) where: Base-Base interactions energy: -1672.731 where: short stacking energy: -712.134 Base-Backbone interact. energy: 0.291 local terms energy: -767.349799 where: bonds (distance) C4'-P energy: -138.605 bonds (distance) P-C4' energy: -150.597 flat angles C4'-P-C4' energy: -150.370 flat angles P-C4'-P energy: -114.933 tors. eta vs tors. theta energy: -212.844 Dist. restrs. and SS energy: 62.035 (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: 10 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -2260.275903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.275903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.785556 (E_RNA) where: Base-Base interactions energy: -1596.132 where: short stacking energy: -657.770 Base-Backbone interact. energy: -2.736 local terms energy: -723.916848 where: bonds (distance) C4'-P energy: -128.776 bonds (distance) P-C4' energy: -131.738 flat angles C4'-P-C4' energy: -166.075 flat angles P-C4'-P energy: -105.747 tors. eta vs tors. theta energy: -191.580 Dist. restrs. and SS energy: 62.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -2198.448573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.448573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.150502 (E_RNA) where: Base-Base interactions energy: -1565.752 where: short stacking energy: -639.756 Base-Backbone interact. energy: -0.129 local terms energy: -686.268979 where: bonds (distance) C4'-P energy: -119.110 bonds (distance) P-C4' energy: -138.880 flat angles C4'-P-C4' energy: -150.788 flat angles P-C4'-P energy: -76.903 tors. eta vs tors. theta energy: -200.588 Dist. restrs. and SS energy: 53.702 (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: 4 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -2134.514120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.514120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.794118 (E_RNA) where: Base-Base interactions energy: -1493.044 where: short stacking energy: -630.904 Base-Backbone interact. energy: 1.654 local terms energy: -696.403590 where: bonds (distance) C4'-P energy: -129.026 bonds (distance) P-C4' energy: -125.955 flat angles C4'-P-C4' energy: -153.184 flat angles P-C4'-P energy: -97.814 tors. eta vs tors. theta energy: -190.425 Dist. restrs. and SS energy: 53.280 (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: 7 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -1926.026809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.026809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.576666 (E_RNA) where: Base-Base interactions energy: -1361.769 where: short stacking energy: -557.092 Base-Backbone interact. energy: 1.605 local terms energy: -630.412765 where: bonds (distance) C4'-P energy: -121.530 bonds (distance) P-C4' energy: -125.059 flat angles C4'-P-C4' energy: -133.563 flat angles P-C4'-P energy: -71.756 tors. eta vs tors. theta energy: -178.505 Dist. restrs. and SS energy: 64.550 (S_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: 89 Temperature: 0.900000 Total energy: -2809.239318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2809.239318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2861.716396 (E_RNA) where: Base-Base interactions energy: -2012.834 where: short stacking energy: -842.722 Base-Backbone interact. energy: 3.360 local terms energy: -852.242367 where: bonds (distance) C4'-P energy: -150.298 bonds (distance) P-C4' energy: -161.592 flat angles C4'-P-C4' energy: -182.706 flat angles P-C4'-P energy: -125.920 tors. eta vs tors. theta energy: -231.727 Dist. restrs. and SS energy: 52.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -2678.500198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2678.500198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2730.653172 (E_RNA) where: Base-Base interactions energy: -1860.520 where: short stacking energy: -790.435 Base-Backbone interact. energy: -3.292 local terms energy: -866.840787 where: bonds (distance) C4'-P energy: -154.821 bonds (distance) P-C4' energy: -163.914 flat angles C4'-P-C4' energy: -182.029 flat angles P-C4'-P energy: -127.624 tors. eta vs tors. theta energy: -238.453 Dist. restrs. and SS energy: 52.153 (S_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: 89 Temperature: 1.000000 Total energy: -2637.084003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2637.084003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2684.331626 (E_RNA) where: Base-Base interactions energy: -1866.411 where: short stacking energy: -766.527 Base-Backbone interact. energy: -5.133 local terms energy: -812.787715 where: bonds (distance) C4'-P energy: -136.414 bonds (distance) P-C4' energy: -148.668 flat angles C4'-P-C4' energy: -168.557 flat angles P-C4'-P energy: -124.293 tors. eta vs tors. theta energy: -234.856 Dist. restrs. and SS energy: 47.248 (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: 6 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -2564.685466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2564.685466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2624.610647 (E_RNA) where: Base-Base interactions energy: -1829.987 where: short stacking energy: -790.719 Base-Backbone interact. energy: -2.837 local terms energy: -791.787133 where: bonds (distance) C4'-P energy: -135.985 bonds (distance) P-C4' energy: -139.606 flat angles C4'-P-C4' energy: -174.017 flat angles P-C4'-P energy: -91.757 tors. eta vs tors. theta energy: -250.423 Dist. restrs. and SS energy: 59.925 (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: 8 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -2439.742341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2439.742341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2492.977941 (E_RNA) where: Base-Base interactions energy: -1704.317 where: short stacking energy: -752.187 Base-Backbone interact. energy: -2.382 local terms energy: -786.278863 where: bonds (distance) C4'-P energy: -144.873 bonds (distance) P-C4' energy: -146.266 flat angles C4'-P-C4' energy: -161.384 flat angles P-C4'-P energy: -113.114 tors. eta vs tors. theta energy: -220.642 Dist. restrs. and SS energy: 53.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -2307.771205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2307.771205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2358.840152 (E_RNA) where: Base-Base interactions energy: -1645.252 where: short stacking energy: -664.983 Base-Backbone interact. energy: -3.129 local terms energy: -710.459381 where: bonds (distance) C4'-P energy: -134.104 bonds (distance) P-C4' energy: -125.188 flat angles C4'-P-C4' energy: -151.254 flat angles P-C4'-P energy: -100.624 tors. eta vs tors. theta energy: -199.289 Dist. restrs. and SS energy: 51.069 (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: 10 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -2222.057681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.057681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.188964 (E_RNA) where: Base-Base interactions energy: -1563.846 where: short stacking energy: -665.459 Base-Backbone interact. energy: -3.816 local terms energy: -707.526909 where: bonds (distance) C4'-P energy: -112.309 bonds (distance) P-C4' energy: -128.395 flat angles C4'-P-C4' energy: -141.389 flat angles P-C4'-P energy: -111.353 tors. eta vs tors. theta energy: -214.081 Dist. restrs. and SS energy: 53.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -2235.386607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.386607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.409127 (E_RNA) where: Base-Base interactions energy: -1605.927 where: short stacking energy: -654.076 Base-Backbone interact. energy: -0.804 local terms energy: -682.677501 where: bonds (distance) C4'-P energy: -106.308 bonds (distance) P-C4' energy: -119.612 flat angles C4'-P-C4' energy: -166.181 flat angles P-C4'-P energy: -93.744 tors. eta vs tors. theta energy: -196.832 Dist. restrs. and SS energy: 54.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -2049.151241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.151241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.513645 (E_RNA) where: Base-Base interactions energy: -1457.398 where: short stacking energy: -587.548 Base-Backbone interact. energy: 3.357 local terms energy: -658.472337 where: bonds (distance) C4'-P energy: -119.658 bonds (distance) P-C4' energy: -116.687 flat angles C4'-P-C4' energy: -158.434 flat angles P-C4'-P energy: -75.715 tors. eta vs tors. theta energy: -187.977 Dist. restrs. and SS energy: 63.362 (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: 7 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -1816.918865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.918865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.648049 (E_RNA) where: Base-Base interactions energy: -1272.673 where: short stacking energy: -514.468 Base-Backbone interact. energy: 1.867 local terms energy: -605.842617 where: bonds (distance) C4'-P energy: -147.142 bonds (distance) P-C4' energy: -117.542 flat angles C4'-P-C4' energy: -140.867 flat angles P-C4'-P energy: -77.019 tors. eta vs tors. theta energy: -123.272 Dist. restrs. and SS energy: 59.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -2783.230102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2783.230102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2836.399059 (E_RNA) where: Base-Base interactions energy: -1943.238 where: short stacking energy: -807.719 Base-Backbone interact. energy: -1.114 local terms energy: -892.047147 where: bonds (distance) C4'-P energy: -167.541 bonds (distance) P-C4' energy: -166.467 flat angles C4'-P-C4' energy: -198.139 flat angles P-C4'-P energy: -123.088 tors. eta vs tors. theta energy: -236.813 Dist. restrs. and SS energy: 53.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -2706.540388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2706.540388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2759.050446 (E_RNA) where: Base-Base interactions energy: -1889.898 where: short stacking energy: -827.195 Base-Backbone interact. energy: -4.677 local terms energy: -864.475390 where: bonds (distance) C4'-P energy: -150.956 bonds (distance) P-C4' energy: -155.458 flat angles C4'-P-C4' energy: -184.266 flat angles P-C4'-P energy: -117.683 tors. eta vs tors. theta energy: -256.112 Dist. restrs. and SS energy: 52.510 (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: 1 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -2620.055819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2620.055819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2668.410796 (E_RNA) where: Base-Base interactions energy: -1843.279 where: short stacking energy: -756.310 Base-Backbone interact. energy: -2.317 local terms energy: -822.815174 where: bonds (distance) C4'-P energy: -155.860 bonds (distance) P-C4' energy: -149.243 flat angles C4'-P-C4' energy: -166.110 flat angles P-C4'-P energy: -126.695 tors. eta vs tors. theta energy: -224.908 Dist. restrs. and SS energy: 48.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -2592.111207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2592.111207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2658.005335 (E_RNA) where: Base-Base interactions energy: -1827.313 where: short stacking energy: -757.524 Base-Backbone interact. energy: -2.410 local terms energy: -828.282340 where: bonds (distance) C4'-P energy: -154.379 bonds (distance) P-C4' energy: -153.412 flat angles C4'-P-C4' energy: -165.119 flat angles P-C4'-P energy: -125.950 tors. eta vs tors. theta energy: -229.422 Dist. restrs. and SS energy: 65.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -2390.371821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2390.371821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2444.191009 (E_RNA) where: Base-Base interactions energy: -1698.674 where: short stacking energy: -716.333 Base-Backbone interact. energy: 3.655 local terms energy: -749.171749 where: bonds (distance) C4'-P energy: -136.344 bonds (distance) P-C4' energy: -135.834 flat angles C4'-P-C4' energy: -164.200 flat angles P-C4'-P energy: -104.339 tors. eta vs tors. theta energy: -208.454 Dist. restrs. and SS energy: 53.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -2344.411431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2344.411431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2400.662779 (E_RNA) where: Base-Base interactions energy: -1629.504 where: short stacking energy: -695.083 Base-Backbone interact. energy: -3.349 local terms energy: -767.809220 where: bonds (distance) C4'-P energy: -150.373 bonds (distance) P-C4' energy: -135.999 flat angles C4'-P-C4' energy: -177.616 flat angles P-C4'-P energy: -94.938 tors. eta vs tors. theta energy: -208.884 Dist. restrs. and SS energy: 56.251 (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: 90 Temperature: 1.200000 Total energy: -2292.618935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.618935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2345.466348 (E_RNA) where: Base-Base interactions energy: -1628.023 where: short stacking energy: -694.273 Base-Backbone interact. energy: -0.035 local terms energy: -717.408838 where: bonds (distance) C4'-P energy: -111.313 bonds (distance) P-C4' energy: -141.553 flat angles C4'-P-C4' energy: -150.699 flat angles P-C4'-P energy: -112.334 tors. eta vs tors. theta energy: -201.510 Dist. restrs. and SS energy: 52.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -2140.993989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.993989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.586185 (E_RNA) where: Base-Base interactions energy: -1462.544 where: short stacking energy: -618.874 Base-Backbone interact. energy: -4.488 local terms energy: -721.553744 where: bonds (distance) C4'-P energy: -121.158 bonds (distance) P-C4' energy: -146.476 flat angles C4'-P-C4' energy: -153.524 flat angles P-C4'-P energy: -113.028 tors. eta vs tors. theta energy: -187.368 Dist. restrs. and SS energy: 47.592 (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: 4 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -2066.916380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.916380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.569887 (E_RNA) where: Base-Base interactions energy: -1478.446 where: short stacking energy: -626.254 Base-Backbone interact. energy: -3.732 local terms energy: -648.391917 where: bonds (distance) C4'-P energy: -121.962 bonds (distance) P-C4' energy: -115.196 flat angles C4'-P-C4' energy: -148.351 flat angles P-C4'-P energy: -86.915 tors. eta vs tors. theta energy: -175.967 Dist. restrs. and SS energy: 63.654 (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: 7 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -1741.530916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1741.530916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.149167 (E_RNA) where: Base-Base interactions energy: -1229.577 where: short stacking energy: -472.972 Base-Backbone interact. energy: -3.729 local terms energy: -569.843250 where: bonds (distance) C4'-P energy: -130.229 bonds (distance) P-C4' energy: -124.004 flat angles C4'-P-C4' energy: -121.156 flat angles P-C4'-P energy: -70.484 tors. eta vs tors. theta energy: -123.970 Dist. restrs. and SS energy: 61.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -2786.171312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2786.171312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2838.008765 (E_RNA) where: Base-Base interactions energy: -1942.406 where: short stacking energy: -829.483 Base-Backbone interact. energy: -3.805 local terms energy: -891.798019 where: bonds (distance) C4'-P energy: -172.355 bonds (distance) P-C4' energy: -157.351 flat angles C4'-P-C4' energy: -194.086 flat angles P-C4'-P energy: -136.596 tors. eta vs tors. theta energy: -231.410 Dist. restrs. and SS energy: 51.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -2723.220584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2723.220584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2770.088697 (E_RNA) where: Base-Base interactions energy: -1885.537 where: short stacking energy: -828.532 Base-Backbone interact. energy: -2.629 local terms energy: -881.922654 where: bonds (distance) C4'-P energy: -157.951 bonds (distance) P-C4' energy: -158.581 flat angles C4'-P-C4' energy: -194.862 flat angles P-C4'-P energy: -124.410 tors. eta vs tors. theta energy: -246.118 Dist. restrs. and SS energy: 46.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -2615.494640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2615.494640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2667.732518 (E_RNA) where: Base-Base interactions energy: -1856.518 where: short stacking energy: -793.652 Base-Backbone interact. energy: -1.901 local terms energy: -809.312746 where: bonds (distance) C4'-P energy: -142.526 bonds (distance) P-C4' energy: -142.246 flat angles C4'-P-C4' energy: -166.080 flat angles P-C4'-P energy: -127.013 tors. eta vs tors. theta energy: -231.448 Dist. restrs. and SS energy: 52.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -2558.521492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2558.521492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2608.906531 (E_RNA) where: Base-Base interactions energy: -1796.934 where: short stacking energy: -739.602 Base-Backbone interact. energy: -2.217 local terms energy: -809.756271 where: bonds (distance) C4'-P energy: -123.573 bonds (distance) P-C4' energy: -162.357 flat angles C4'-P-C4' energy: -186.769 flat angles P-C4'-P energy: -116.068 tors. eta vs tors. theta energy: -220.989 Dist. restrs. and SS energy: 50.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -2448.434017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2448.434017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2507.326645 (E_RNA) where: Base-Base interactions energy: -1729.988 where: short stacking energy: -735.044 Base-Backbone interact. energy: -3.022 local terms energy: -774.317096 where: bonds (distance) C4'-P energy: -125.501 bonds (distance) P-C4' energy: -160.312 flat angles C4'-P-C4' energy: -163.996 flat angles P-C4'-P energy: -103.462 tors. eta vs tors. theta energy: -221.046 Dist. restrs. and SS energy: 58.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -2324.677081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2324.677081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2379.963210 (E_RNA) where: Base-Base interactions energy: -1618.676 where: short stacking energy: -666.315 Base-Backbone interact. energy: -0.671 local terms energy: -760.616015 where: bonds (distance) C4'-P energy: -143.117 bonds (distance) P-C4' energy: -140.496 flat angles C4'-P-C4' energy: -168.238 flat angles P-C4'-P energy: -104.846 tors. eta vs tors. theta energy: -203.919 Dist. restrs. and SS energy: 55.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -2314.658934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2314.658934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2359.979456 (E_RNA) where: Base-Base interactions energy: -1624.013 where: short stacking energy: -697.394 Base-Backbone interact. energy: -0.150 local terms energy: -735.816824 where: bonds (distance) C4'-P energy: -139.070 bonds (distance) P-C4' energy: -129.347 flat angles C4'-P-C4' energy: -144.770 flat angles P-C4'-P energy: -103.278 tors. eta vs tors. theta energy: -219.352 Dist. restrs. and SS energy: 45.321 (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: 91 Temperature: 1.250000 Total energy: -2167.818518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.818518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.126804 (E_RNA) where: Base-Base interactions energy: -1540.081 where: short stacking energy: -633.613 Base-Backbone interact. energy: 0.460 local terms energy: -687.505628 where: bonds (distance) C4'-P energy: -105.389 bonds (distance) P-C4' energy: -139.184 flat angles C4'-P-C4' energy: -161.343 flat angles P-C4'-P energy: -95.723 tors. eta vs tors. theta energy: -185.866 Dist. restrs. and SS energy: 59.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -2003.004678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.004678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.332143 (E_RNA) where: Base-Base interactions energy: -1377.842 where: short stacking energy: -593.938 Base-Backbone interact. energy: -1.213 local terms energy: -679.276595 where: bonds (distance) C4'-P energy: -118.622 bonds (distance) P-C4' energy: -142.891 flat angles C4'-P-C4' energy: -128.609 flat angles P-C4'-P energy: -97.257 tors. eta vs tors. theta energy: -191.897 Dist. restrs. and SS energy: 55.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -1738.380824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.380824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.774148 (E_RNA) where: Base-Base interactions energy: -1240.962 where: short stacking energy: -522.160 Base-Backbone interact. energy: 0.733 local terms energy: -581.545217 where: bonds (distance) C4'-P energy: -114.548 bonds (distance) P-C4' energy: -114.569 flat angles C4'-P-C4' energy: -137.894 flat angles P-C4'-P energy: -82.522 tors. eta vs tors. theta energy: -132.012 Dist. restrs. and SS energy: 83.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -2757.590144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2757.590144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2810.827657 (E_RNA) where: Base-Base interactions energy: -1922.288 where: short stacking energy: -802.761 Base-Backbone interact. energy: -4.301 local terms energy: -884.238640 where: bonds (distance) C4'-P energy: -170.616 bonds (distance) P-C4' energy: -154.081 flat angles C4'-P-C4' energy: -198.684 flat angles P-C4'-P energy: -123.403 tors. eta vs tors. theta energy: -237.455 Dist. restrs. and SS energy: 53.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -2732.008514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2732.008514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2780.812801 (E_RNA) where: Base-Base interactions energy: -1914.924 where: short stacking energy: -836.021 Base-Backbone interact. energy: -2.783 local terms energy: -863.105949 where: bonds (distance) C4'-P energy: -152.844 bonds (distance) P-C4' energy: -164.569 flat angles C4'-P-C4' energy: -172.087 flat angles P-C4'-P energy: -120.627 tors. eta vs tors. theta energy: -252.980 Dist. restrs. and SS energy: 48.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -2604.187043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2604.187043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2658.703313 (E_RNA) where: Base-Base interactions energy: -1823.570 where: short stacking energy: -778.740 Base-Backbone interact. energy: -3.781 local terms energy: -831.351912 where: bonds (distance) C4'-P energy: -161.599 bonds (distance) P-C4' energy: -152.905 flat angles C4'-P-C4' energy: -179.313 flat angles P-C4'-P energy: -110.356 tors. eta vs tors. theta energy: -227.179 Dist. restrs. and SS energy: 54.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -2588.214757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2588.214757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2644.097785 (E_RNA) where: Base-Base interactions energy: -1845.986 where: short stacking energy: -788.520 Base-Backbone interact. energy: -1.972 local terms energy: -796.140579 where: bonds (distance) C4'-P energy: -153.870 bonds (distance) P-C4' energy: -140.151 flat angles C4'-P-C4' energy: -160.603 flat angles P-C4'-P energy: -110.876 tors. eta vs tors. theta energy: -230.640 Dist. restrs. and SS energy: 55.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -2445.160277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2445.160277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2503.885680 (E_RNA) where: Base-Base interactions energy: -1738.412 where: short stacking energy: -727.961 Base-Backbone interact. energy: -2.968 local terms energy: -762.505473 where: bonds (distance) C4'-P energy: -137.151 bonds (distance) P-C4' energy: -150.361 flat angles C4'-P-C4' energy: -153.152 flat angles P-C4'-P energy: -104.238 tors. eta vs tors. theta energy: -217.603 Dist. restrs. and SS energy: 58.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -2279.362317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.362317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2340.833904 (E_RNA) where: Base-Base interactions energy: -1618.978 where: short stacking energy: -697.886 Base-Backbone interact. energy: -2.166 local terms energy: -719.689637 where: bonds (distance) C4'-P energy: -119.027 bonds (distance) P-C4' energy: -133.422 flat angles C4'-P-C4' energy: -158.653 flat angles P-C4'-P energy: -94.923 tors. eta vs tors. theta energy: -213.665 Dist. restrs. and SS energy: 61.472 (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: 2 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -2336.449558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2336.449558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2379.323951 (E_RNA) where: Base-Base interactions energy: -1609.026 where: short stacking energy: -657.072 Base-Backbone interact. energy: -4.517 local terms energy: -765.780938 where: bonds (distance) C4'-P energy: -124.241 bonds (distance) P-C4' energy: -141.498 flat angles C4'-P-C4' energy: -172.838 flat angles P-C4'-P energy: -113.339 tors. eta vs tors. theta energy: -213.865 Dist. restrs. and SS energy: 42.874 (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: 10 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -2138.893979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.893979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.931522 (E_RNA) where: Base-Base interactions energy: -1461.487 where: short stacking energy: -597.699 Base-Backbone interact. energy: 0.834 local terms energy: -725.278558 where: bonds (distance) C4'-P energy: -131.498 bonds (distance) P-C4' energy: -149.028 flat angles C4'-P-C4' energy: -148.749 flat angles P-C4'-P energy: -102.369 tors. eta vs tors. theta energy: -193.636 Dist. restrs. and SS energy: 47.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -2076.320573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.320573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.862445 (E_RNA) where: Base-Base interactions energy: -1439.093 where: short stacking energy: -605.741 Base-Backbone interact. energy: 5.125 local terms energy: -687.894226 where: bonds (distance) C4'-P energy: -127.141 bonds (distance) P-C4' energy: -140.126 flat angles C4'-P-C4' energy: -147.449 flat angles P-C4'-P energy: -95.649 tors. eta vs tors. theta energy: -177.529 Dist. restrs. and SS energy: 45.542 (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: 7 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -1820.412065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.412065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.931025 (E_RNA) where: Base-Base interactions energy: -1239.851 where: short stacking energy: -501.893 Base-Backbone interact. energy: -5.062 local terms energy: -629.018743 where: bonds (distance) C4'-P energy: -123.896 bonds (distance) P-C4' energy: -125.423 flat angles C4'-P-C4' energy: -134.528 flat angles P-C4'-P energy: -95.242 tors. eta vs tors. theta energy: -149.929 Dist. restrs. and SS energy: 53.519 (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: 9 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -2781.528696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2781.528696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2831.219273 (E_RNA) where: Base-Base interactions energy: -1930.025 where: short stacking energy: -828.698 Base-Backbone interact. energy: 1.468 local terms energy: -902.662326 where: bonds (distance) C4'-P energy: -157.074 bonds (distance) P-C4' energy: -162.278 flat angles C4'-P-C4' energy: -190.205 flat angles P-C4'-P energy: -142.112 tors. eta vs tors. theta energy: -250.993 Dist. restrs. and SS energy: 49.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -2745.291961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2745.291961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2791.927482 (E_RNA) where: Base-Base interactions energy: -1927.560 where: short stacking energy: -840.543 Base-Backbone interact. energy: -3.939 local terms energy: -860.428501 where: bonds (distance) C4'-P energy: -140.409 bonds (distance) P-C4' energy: -157.141 flat angles C4'-P-C4' energy: -187.746 flat angles P-C4'-P energy: -121.898 tors. eta vs tors. theta energy: -253.234 Dist. restrs. and SS energy: 46.636 (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: 1 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -2621.679889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2621.679889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2668.844032 (E_RNA) where: Base-Base interactions energy: -1812.235 where: short stacking energy: -773.233 Base-Backbone interact. energy: 0.909 local terms energy: -857.517305 where: bonds (distance) C4'-P energy: -162.368 bonds (distance) P-C4' energy: -161.439 flat angles C4'-P-C4' energy: -181.697 flat angles P-C4'-P energy: -129.597 tors. eta vs tors. theta energy: -222.416 Dist. restrs. and SS energy: 47.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -2619.533323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2619.533323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2668.462612 (E_RNA) where: Base-Base interactions energy: -1834.237 where: short stacking energy: -785.332 Base-Backbone interact. energy: -2.490 local terms energy: -831.735876 where: bonds (distance) C4'-P energy: -154.571 bonds (distance) P-C4' energy: -146.931 flat angles C4'-P-C4' energy: -182.704 flat angles P-C4'-P energy: -113.010 tors. eta vs tors. theta energy: -234.520 Dist. restrs. and SS energy: 48.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -2448.933554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2448.933554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2503.276904 (E_RNA) where: Base-Base interactions energy: -1713.577 where: short stacking energy: -726.695 Base-Backbone interact. energy: 0.594 local terms energy: -790.293743 where: bonds (distance) C4'-P energy: -149.789 bonds (distance) P-C4' energy: -147.072 flat angles C4'-P-C4' energy: -175.299 flat angles P-C4'-P energy: -116.064 tors. eta vs tors. theta energy: -202.069 Dist. restrs. and SS energy: 54.343 (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: 2 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -2350.653440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2350.653440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2396.659829 (E_RNA) where: Base-Base interactions energy: -1657.106 where: short stacking energy: -714.427 Base-Backbone interact. energy: 0.379 local terms energy: -739.932438 where: bonds (distance) C4'-P energy: -123.354 bonds (distance) P-C4' energy: -145.733 flat angles C4'-P-C4' energy: -155.409 flat angles P-C4'-P energy: -103.346 tors. eta vs tors. theta energy: -212.090 Dist. restrs. and SS energy: 46.006 (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: 8 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -2249.962031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.962031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2296.951408 (E_RNA) where: Base-Base interactions energy: -1582.672 where: short stacking energy: -645.639 Base-Backbone interact. energy: -2.207 local terms energy: -712.071832 where: bonds (distance) C4'-P energy: -121.939 bonds (distance) P-C4' energy: -123.931 flat angles C4'-P-C4' energy: -151.681 flat angles P-C4'-P energy: -124.693 tors. eta vs tors. theta energy: -189.828 Dist. restrs. and SS energy: 46.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -2139.025968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.025968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.331508 (E_RNA) where: Base-Base interactions energy: -1488.406 where: short stacking energy: -635.158 Base-Backbone interact. energy: -2.037 local terms energy: -700.888900 where: bonds (distance) C4'-P energy: -122.737 bonds (distance) P-C4' energy: -145.226 flat angles C4'-P-C4' energy: -140.082 flat angles P-C4'-P energy: -96.748 tors. eta vs tors. theta energy: -196.098 Dist. restrs. and SS energy: 52.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -2008.220267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.220267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.038121 (E_RNA) where: Base-Base interactions energy: -1397.671 where: short stacking energy: -569.679 Base-Backbone interact. energy: -0.552 local terms energy: -659.814665 where: bonds (distance) C4'-P energy: -130.209 bonds (distance) P-C4' energy: -133.231 flat angles C4'-P-C4' energy: -147.532 flat angles P-C4'-P energy: -96.016 tors. eta vs tors. theta energy: -152.826 Dist. restrs. and SS energy: 49.818 (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: 7 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -1825.772093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.772093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.366882 (E_RNA) where: Base-Base interactions energy: -1264.176 where: short stacking energy: -566.655 Base-Backbone interact. energy: -1.340 local terms energy: -622.851416 where: bonds (distance) C4'-P energy: -119.617 bonds (distance) P-C4' energy: -120.960 flat angles C4'-P-C4' energy: -155.281 flat angles P-C4'-P energy: -71.863 tors. eta vs tors. theta energy: -155.131 Dist. restrs. and SS energy: 62.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -2806.277141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2806.277141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2856.623394 (E_RNA) where: Base-Base interactions energy: -1957.209 where: short stacking energy: -835.358 Base-Backbone interact. energy: -5.127 local terms energy: -894.287006 where: bonds (distance) C4'-P energy: -155.306 bonds (distance) P-C4' energy: -157.337 flat angles C4'-P-C4' energy: -193.837 flat angles P-C4'-P energy: -133.820 tors. eta vs tors. theta energy: -253.987 Dist. restrs. and SS energy: 50.346 (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: 9 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -2698.024161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2698.024161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2745.442912 (E_RNA) where: Base-Base interactions energy: -1895.580 where: short stacking energy: -800.798 Base-Backbone interact. energy: -0.732 local terms energy: -849.130739 where: bonds (distance) C4'-P energy: -160.470 bonds (distance) P-C4' energy: -150.502 flat angles C4'-P-C4' energy: -176.547 flat angles P-C4'-P energy: -118.305 tors. eta vs tors. theta energy: -243.308 Dist. restrs. and SS energy: 47.419 (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: 94 Temperature: 1.000000 Total energy: -2670.218871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2670.218871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2728.601565 (E_RNA) where: Base-Base interactions energy: -1889.277 where: short stacking energy: -794.561 Base-Backbone interact. energy: -2.738 local terms energy: -836.587038 where: bonds (distance) C4'-P energy: -156.254 bonds (distance) P-C4' energy: -157.045 flat angles C4'-P-C4' energy: -173.196 flat angles P-C4'-P energy: -110.307 tors. eta vs tors. theta energy: -239.784 Dist. restrs. and SS energy: 58.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -2551.139357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2551.139357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2601.960129 (E_RNA) where: Base-Base interactions energy: -1771.953 where: short stacking energy: -772.030 Base-Backbone interact. energy: -3.948 local terms energy: -826.059051 where: bonds (distance) C4'-P energy: -139.479 bonds (distance) P-C4' energy: -143.137 flat angles C4'-P-C4' energy: -187.780 flat angles P-C4'-P energy: -128.188 tors. eta vs tors. theta energy: -227.475 Dist. restrs. and SS energy: 50.821 (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: 94 Temperature: 1.100000 Total energy: -2466.832718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2466.832718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2523.783984 (E_RNA) where: Base-Base interactions energy: -1755.014 where: short stacking energy: -738.650 Base-Backbone interact. energy: 0.731 local terms energy: -769.500681 where: bonds (distance) C4'-P energy: -145.359 bonds (distance) P-C4' energy: -150.851 flat angles C4'-P-C4' energy: -164.116 flat angles P-C4'-P energy: -103.337 tors. eta vs tors. theta energy: -205.837 Dist. restrs. and SS energy: 56.951 (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: 2 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -2383.867979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.867979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2428.577867 (E_RNA) where: Base-Base interactions energy: -1673.267 where: short stacking energy: -709.074 Base-Backbone interact. energy: -2.226 local terms energy: -753.084902 where: bonds (distance) C4'-P energy: -144.561 bonds (distance) P-C4' energy: -123.981 flat angles C4'-P-C4' energy: -149.012 flat angles P-C4'-P energy: -117.712 tors. eta vs tors. theta energy: -217.818 Dist. restrs. and SS energy: 44.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -2250.116527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.116527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2297.510682 (E_RNA) where: Base-Base interactions energy: -1582.091 where: short stacking energy: -686.400 Base-Backbone interact. energy: 3.072 local terms energy: -718.491551 where: bonds (distance) C4'-P energy: -133.606 bonds (distance) P-C4' energy: -128.159 flat angles C4'-P-C4' energy: -166.139 flat angles P-C4'-P energy: -79.802 tors. eta vs tors. theta energy: -210.785 Dist. restrs. and SS energy: 47.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -2167.642928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.642928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.213142 (E_RNA) where: Base-Base interactions energy: -1528.740 where: short stacking energy: -656.170 Base-Backbone interact. energy: -1.158 local terms energy: -687.314587 where: bonds (distance) C4'-P energy: -120.173 bonds (distance) P-C4' energy: -141.810 flat angles C4'-P-C4' energy: -148.032 flat angles P-C4'-P energy: -83.134 tors. eta vs tors. theta energy: -194.166 Dist. restrs. and SS energy: 49.570 (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: 10 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -1960.436965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.436965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.610104 (E_RNA) where: Base-Base interactions energy: -1419.765 where: short stacking energy: -614.341 Base-Backbone interact. energy: 6.442 local terms energy: -603.287791 where: bonds (distance) C4'-P energy: -119.317 bonds (distance) P-C4' energy: -123.082 flat angles C4'-P-C4' energy: -133.662 flat angles P-C4'-P energy: -61.713 tors. eta vs tors. theta energy: -165.513 Dist. restrs. and SS energy: 56.173 (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: 7 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -1781.387214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.387214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.191356 (E_RNA) where: Base-Base interactions energy: -1245.553 where: short stacking energy: -516.938 Base-Backbone interact. energy: 3.747 local terms energy: -600.384672 where: bonds (distance) C4'-P energy: -142.091 bonds (distance) P-C4' energy: -134.809 flat angles C4'-P-C4' energy: -126.989 flat angles P-C4'-P energy: -73.811 tors. eta vs tors. theta energy: -122.684 Dist. restrs. and SS energy: 60.804 (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: 5 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -2806.210630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2806.210630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2854.623522 (E_RNA) where: Base-Base interactions energy: -1977.296 where: short stacking energy: -862.764 Base-Backbone interact. energy: -0.811 local terms energy: -876.516037 where: bonds (distance) C4'-P energy: -149.618 bonds (distance) P-C4' energy: -155.777 flat angles C4'-P-C4' energy: -184.124 flat angles P-C4'-P energy: -136.730 tors. eta vs tors. theta energy: -250.267 Dist. restrs. and SS energy: 48.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -2769.315312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2769.315312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2824.260979 (E_RNA) where: Base-Base interactions energy: -1952.782 where: short stacking energy: -822.872 Base-Backbone interact. energy: -3.324 local terms energy: -868.154570 where: bonds (distance) C4'-P energy: -157.420 bonds (distance) P-C4' energy: -169.065 flat angles C4'-P-C4' energy: -173.633 flat angles P-C4'-P energy: -127.404 tors. eta vs tors. theta energy: -240.632 Dist. restrs. and SS energy: 54.946 (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: 95 Temperature: 1.000000 Total energy: -2670.750644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2670.750644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2719.887796 (E_RNA) where: Base-Base interactions energy: -1873.643 where: short stacking energy: -794.433 Base-Backbone interact. energy: 0.253 local terms energy: -846.497763 where: bonds (distance) C4'-P energy: -142.286 bonds (distance) P-C4' energy: -158.516 flat angles C4'-P-C4' energy: -180.603 flat angles P-C4'-P energy: -136.530 tors. eta vs tors. theta energy: -228.562 Dist. restrs. and SS energy: 49.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -2540.396039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2540.396039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2587.173579 (E_RNA) where: Base-Base interactions energy: -1780.690 where: short stacking energy: -744.334 Base-Backbone interact. energy: -1.254 local terms energy: -805.229985 where: bonds (distance) C4'-P energy: -137.914 bonds (distance) P-C4' energy: -163.433 flat angles C4'-P-C4' energy: -169.516 flat angles P-C4'-P energy: -107.337 tors. eta vs tors. theta energy: -227.031 Dist. restrs. and SS energy: 46.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -2468.664969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2468.664969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2527.552847 (E_RNA) where: Base-Base interactions energy: -1759.614 where: short stacking energy: -734.086 Base-Backbone interact. energy: -2.300 local terms energy: -765.639010 where: bonds (distance) C4'-P energy: -132.246 bonds (distance) P-C4' energy: -156.812 flat angles C4'-P-C4' energy: -160.294 flat angles P-C4'-P energy: -96.859 tors. eta vs tors. theta energy: -219.428 Dist. restrs. and SS energy: 58.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -2360.151968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2360.151968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2409.016705 (E_RNA) where: Base-Base interactions energy: -1645.577 where: short stacking energy: -707.647 Base-Backbone interact. energy: -3.299 local terms energy: -760.140682 where: bonds (distance) C4'-P energy: -136.689 bonds (distance) P-C4' energy: -133.754 flat angles C4'-P-C4' energy: -162.861 flat angles P-C4'-P energy: -111.246 tors. eta vs tors. theta energy: -215.590 Dist. restrs. and SS energy: 48.865 (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: 95 Temperature: 1.200000 Total energy: -2216.557771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.557771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2271.845322 (E_RNA) where: Base-Base interactions energy: -1579.889 where: short stacking energy: -636.581 Base-Backbone interact. energy: -0.966 local terms energy: -690.990035 where: bonds (distance) C4'-P energy: -133.120 bonds (distance) P-C4' energy: -132.440 flat angles C4'-P-C4' energy: -153.799 flat angles P-C4'-P energy: -77.904 tors. eta vs tors. theta energy: -193.727 Dist. restrs. and SS energy: 55.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -2224.887865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.887865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2280.704910 (E_RNA) where: Base-Base interactions energy: -1561.652 where: short stacking energy: -658.655 Base-Backbone interact. energy: 1.173 local terms energy: -720.225496 where: bonds (distance) C4'-P energy: -138.940 bonds (distance) P-C4' energy: -116.279 flat angles C4'-P-C4' energy: -154.977 flat angles P-C4'-P energy: -110.565 tors. eta vs tors. theta energy: -199.465 Dist. restrs. and SS energy: 55.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -2029.750007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.750007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.805645 (E_RNA) where: Base-Base interactions energy: -1427.218 where: short stacking energy: -600.014 Base-Backbone interact. energy: -2.046 local terms energy: -657.541640 where: bonds (distance) C4'-P energy: -127.762 bonds (distance) P-C4' energy: -126.629 flat angles C4'-P-C4' energy: -142.840 flat angles P-C4'-P energy: -100.159 tors. eta vs tors. theta energy: -160.152 Dist. restrs. and SS energy: 57.056 (S_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: 95 Temperature: 1.350000 Total energy: -1844.139596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.139596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.805055 (E_RNA) where: Base-Base interactions energy: -1327.337 where: short stacking energy: -551.786 Base-Backbone interact. energy: 0.632 local terms energy: -569.100020 where: bonds (distance) C4'-P energy: -119.035 bonds (distance) P-C4' energy: -105.240 flat angles C4'-P-C4' energy: -139.641 flat angles P-C4'-P energy: -68.994 tors. eta vs tors. theta energy: -136.190 Dist. restrs. and SS energy: 51.665 (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: 5 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -2783.821261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2783.821261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2832.348915 (E_RNA) where: Base-Base interactions energy: -1947.818 where: short stacking energy: -828.139 Base-Backbone interact. energy: -1.314 local terms energy: -883.216938 where: bonds (distance) C4'-P energy: -150.044 bonds (distance) P-C4' energy: -155.793 flat angles C4'-P-C4' energy: -201.335 flat angles P-C4'-P energy: -125.675 tors. eta vs tors. theta energy: -250.369 Dist. restrs. and SS energy: 48.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -2715.520876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2715.520876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2770.003377 (E_RNA) where: Base-Base interactions energy: -1904.591 where: short stacking energy: -804.573 Base-Backbone interact. energy: -3.559 local terms energy: -861.853712 where: bonds (distance) C4'-P energy: -148.959 bonds (distance) P-C4' energy: -165.498 flat angles C4'-P-C4' energy: -190.457 flat angles P-C4'-P energy: -116.070 tors. eta vs tors. theta energy: -240.869 Dist. restrs. and SS energy: 54.483 (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: 96 Temperature: 1.000000 Total energy: -2590.754704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2590.754704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2639.339754 (E_RNA) where: Base-Base interactions energy: -1844.134 where: short stacking energy: -771.644 Base-Backbone interact. energy: -2.872 local terms energy: -792.333656 where: bonds (distance) C4'-P energy: -151.175 bonds (distance) P-C4' energy: -143.147 flat angles C4'-P-C4' energy: -170.297 flat angles P-C4'-P energy: -99.206 tors. eta vs tors. theta energy: -228.509 Dist. restrs. and SS energy: 48.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -2584.490971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2584.490971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2633.409746 (E_RNA) where: Base-Base interactions energy: -1831.666 where: short stacking energy: -778.904 Base-Backbone interact. energy: -2.001 local terms energy: -799.742356 where: bonds (distance) C4'-P energy: -148.851 bonds (distance) P-C4' energy: -133.944 flat angles C4'-P-C4' energy: -164.980 flat angles P-C4'-P energy: -125.978 tors. eta vs tors. theta energy: -225.990 Dist. restrs. and SS energy: 48.919 (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: 2 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -2476.604320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2476.604320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2521.848113 (E_RNA) where: Base-Base interactions energy: -1700.507 where: short stacking energy: -719.965 Base-Backbone interact. energy: -1.809 local terms energy: -819.531789 where: bonds (distance) C4'-P energy: -164.031 bonds (distance) P-C4' energy: -141.787 flat angles C4'-P-C4' energy: -168.704 flat angles P-C4'-P energy: -111.770 tors. eta vs tors. theta energy: -233.241 Dist. restrs. and SS energy: 45.244 (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: 3 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -2419.508822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2419.508822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2481.222617 (E_RNA) where: Base-Base interactions energy: -1720.211 where: short stacking energy: -717.699 Base-Backbone interact. energy: 0.989 local terms energy: -762.000039 where: bonds (distance) C4'-P energy: -123.989 bonds (distance) P-C4' energy: -151.299 flat angles C4'-P-C4' energy: -157.209 flat angles P-C4'-P energy: -111.254 tors. eta vs tors. theta energy: -218.249 Dist. restrs. and SS energy: 61.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -2237.723294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.723294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.811226 (E_RNA) where: Base-Base interactions energy: -1578.636 where: short stacking energy: -641.875 Base-Backbone interact. energy: -0.791 local terms energy: -712.384523 where: bonds (distance) C4'-P energy: -112.774 bonds (distance) P-C4' energy: -141.888 flat angles C4'-P-C4' energy: -158.215 flat angles P-C4'-P energy: -107.697 tors. eta vs tors. theta energy: -191.810 Dist. restrs. and SS energy: 54.088 (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: 96 Temperature: 1.250000 Total energy: -2162.640400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.640400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.959480 (E_RNA) where: Base-Base interactions energy: -1503.768 where: short stacking energy: -633.151 Base-Backbone interact. energy: 0.822 local terms energy: -713.012995 where: bonds (distance) C4'-P energy: -128.052 bonds (distance) P-C4' energy: -131.345 flat angles C4'-P-C4' energy: -154.353 flat angles P-C4'-P energy: -109.986 tors. eta vs tors. theta energy: -189.278 Dist. restrs. and SS energy: 53.319 (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: 96 Temperature: 1.300000 Total energy: -2010.005000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.005000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.394575 (E_RNA) where: Base-Base interactions energy: -1451.528 where: short stacking energy: -619.804 Base-Backbone interact. energy: 1.166 local terms energy: -615.033133 where: bonds (distance) C4'-P energy: -103.276 bonds (distance) P-C4' energy: -110.544 flat angles C4'-P-C4' energy: -145.735 flat angles P-C4'-P energy: -86.215 tors. eta vs tors. theta energy: -169.263 Dist. restrs. and SS energy: 55.390 (S_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: 96 Temperature: 1.350000 Total energy: -1877.528071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.528071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.574362 (E_RNA) where: Base-Base interactions energy: -1348.181 where: short stacking energy: -566.233 Base-Backbone interact. energy: 1.006 local terms energy: -590.399949 where: bonds (distance) C4'-P energy: -125.874 bonds (distance) P-C4' energy: -116.405 flat angles C4'-P-C4' energy: -132.527 flat angles P-C4'-P energy: -79.657 tors. eta vs tors. theta energy: -135.936 Dist. restrs. and SS energy: 60.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -2811.752233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2811.752233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2860.672508 (E_RNA) where: Base-Base interactions energy: -1977.572 where: short stacking energy: -837.247 Base-Backbone interact. energy: -0.685 local terms energy: -882.415171 where: bonds (distance) C4'-P energy: -162.536 bonds (distance) P-C4' energy: -156.197 flat angles C4'-P-C4' energy: -177.575 flat angles P-C4'-P energy: -124.373 tors. eta vs tors. theta energy: -261.734 Dist. restrs. and SS energy: 48.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -2740.999977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2740.999977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2797.082464 (E_RNA) where: Base-Base interactions energy: -1928.047 where: short stacking energy: -809.268 Base-Backbone interact. energy: -1.597 local terms energy: -867.438367 where: bonds (distance) C4'-P energy: -156.931 bonds (distance) P-C4' energy: -160.471 flat angles C4'-P-C4' energy: -185.650 flat angles P-C4'-P energy: -126.150 tors. eta vs tors. theta energy: -238.236 Dist. restrs. and SS energy: 56.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -2621.721804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2621.721804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2671.137308 (E_RNA) where: Base-Base interactions energy: -1860.645 where: short stacking energy: -787.772 Base-Backbone interact. energy: -2.234 local terms energy: -808.258221 where: bonds (distance) C4'-P energy: -145.457 bonds (distance) P-C4' energy: -153.258 flat angles C4'-P-C4' energy: -157.213 flat angles P-C4'-P energy: -119.039 tors. eta vs tors. theta energy: -233.291 Dist. restrs. and SS energy: 49.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -2556.656038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2556.656038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2608.088857 (E_RNA) where: Base-Base interactions energy: -1813.708 where: short stacking energy: -774.715 Base-Backbone interact. energy: -0.137 local terms energy: -794.244360 where: bonds (distance) C4'-P energy: -143.594 bonds (distance) P-C4' energy: -137.216 flat angles C4'-P-C4' energy: -181.813 flat angles P-C4'-P energy: -104.107 tors. eta vs tors. theta energy: -227.515 Dist. restrs. and SS energy: 51.433 (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: 2 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -2459.476716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2459.476716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2505.740253 (E_RNA) where: Base-Base interactions energy: -1718.055 where: short stacking energy: -734.720 Base-Backbone interact. energy: -1.972 local terms energy: -785.713234 where: bonds (distance) C4'-P energy: -150.080 bonds (distance) P-C4' energy: -132.252 flat angles C4'-P-C4' energy: -165.126 flat angles P-C4'-P energy: -103.520 tors. eta vs tors. theta energy: -234.736 Dist. restrs. and SS energy: 46.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -2399.534835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2399.534835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2464.346940 (E_RNA) where: Base-Base interactions energy: -1727.391 where: short stacking energy: -728.227 Base-Backbone interact. energy: -3.223 local terms energy: -733.732860 where: bonds (distance) C4'-P energy: -141.137 bonds (distance) P-C4' energy: -119.596 flat angles C4'-P-C4' energy: -159.422 flat angles P-C4'-P energy: -95.020 tors. eta vs tors. theta energy: -218.558 Dist. restrs. and SS energy: 64.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -2179.296708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.296708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.308885 (E_RNA) where: Base-Base interactions energy: -1564.181 where: short stacking energy: -645.586 Base-Backbone interact. energy: -2.678 local terms energy: -670.449733 where: bonds (distance) C4'-P energy: -113.169 bonds (distance) P-C4' energy: -115.254 flat angles C4'-P-C4' energy: -158.815 flat angles P-C4'-P energy: -92.604 tors. eta vs tors. theta energy: -190.608 Dist. restrs. and SS energy: 58.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -2163.845196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.845196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.325418 (E_RNA) where: Base-Base interactions energy: -1571.748 where: short stacking energy: -635.588 Base-Backbone interact. energy: 4.112 local terms energy: -658.689281 where: bonds (distance) C4'-P energy: -140.554 bonds (distance) P-C4' energy: -128.040 flat angles C4'-P-C4' energy: -136.007 flat angles P-C4'-P energy: -81.133 tors. eta vs tors. theta energy: -172.955 Dist. restrs. and SS energy: 62.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -2027.866487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.866487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.506521 (E_RNA) where: Base-Base interactions energy: -1421.194 where: short stacking energy: -593.647 Base-Backbone interact. energy: 1.720 local terms energy: -661.031788 where: bonds (distance) C4'-P energy: -121.371 bonds (distance) P-C4' energy: -131.659 flat angles C4'-P-C4' energy: -154.885 flat angles P-C4'-P energy: -89.651 tors. eta vs tors. theta energy: -163.466 Dist. restrs. and SS energy: 52.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -1873.774016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.774016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.943209 (E_RNA) where: Base-Base interactions energy: -1304.544 where: short stacking energy: -546.216 Base-Backbone interact. energy: -1.780 local terms energy: -627.619103 where: bonds (distance) C4'-P energy: -103.811 bonds (distance) P-C4' energy: -130.307 flat angles C4'-P-C4' energy: -140.802 flat angles P-C4'-P energy: -104.695 tors. eta vs tors. theta energy: -148.005 Dist. restrs. and SS energy: 60.169 (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: 5 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -2846.549395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2846.549395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2897.176272 (E_RNA) where: Base-Base interactions energy: -2014.575 where: short stacking energy: -847.062 Base-Backbone interact. energy: -5.030 local terms energy: -877.571394 where: bonds (distance) C4'-P energy: -154.900 bonds (distance) P-C4' energy: -152.556 flat angles C4'-P-C4' energy: -192.372 flat angles P-C4'-P energy: -113.211 tors. eta vs tors. theta energy: -264.533 Dist. restrs. and SS energy: 50.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -2743.103635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2743.103635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2794.318477 (E_RNA) where: Base-Base interactions energy: -1942.149 where: short stacking energy: -805.768 Base-Backbone interact. energy: -0.825 local terms energy: -851.344483 where: bonds (distance) C4'-P energy: -145.195 bonds (distance) P-C4' energy: -158.958 flat angles C4'-P-C4' energy: -189.267 flat angles P-C4'-P energy: -117.333 tors. eta vs tors. theta energy: -240.592 Dist. restrs. and SS energy: 51.215 (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: 9 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -2646.197610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2646.197610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2695.890573 (E_RNA) where: Base-Base interactions energy: -1826.779 where: short stacking energy: -772.656 Base-Backbone interact. energy: -5.827 local terms energy: -863.283898 where: bonds (distance) C4'-P energy: -149.977 bonds (distance) P-C4' energy: -165.681 flat angles C4'-P-C4' energy: -183.769 flat angles P-C4'-P energy: -130.987 tors. eta vs tors. theta energy: -232.871 Dist. restrs. and SS energy: 49.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -2554.055763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2554.055763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2599.376297 (E_RNA) where: Base-Base interactions energy: -1826.721 where: short stacking energy: -795.546 Base-Backbone interact. energy: -1.439 local terms energy: -771.215919 where: bonds (distance) C4'-P energy: -130.218 bonds (distance) P-C4' energy: -140.978 flat angles C4'-P-C4' energy: -170.665 flat angles P-C4'-P energy: -106.424 tors. eta vs tors. theta energy: -222.930 Dist. restrs. and SS energy: 45.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -2455.320598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2455.320598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2505.851778 (E_RNA) where: Base-Base interactions energy: -1687.338 where: short stacking energy: -718.055 Base-Backbone interact. energy: -1.407 local terms energy: -817.106885 where: bonds (distance) C4'-P energy: -151.001 bonds (distance) P-C4' energy: -141.720 flat angles C4'-P-C4' energy: -181.937 flat angles P-C4'-P energy: -109.313 tors. eta vs tors. theta energy: -233.135 Dist. restrs. and SS energy: 50.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -2409.670385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2409.670385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2462.876798 (E_RNA) where: Base-Base interactions energy: -1691.916 where: short stacking energy: -705.132 Base-Backbone interact. energy: 1.038 local terms energy: -771.998557 where: bonds (distance) C4'-P energy: -121.150 bonds (distance) P-C4' energy: -137.847 flat angles C4'-P-C4' energy: -180.443 flat angles P-C4'-P energy: -105.790 tors. eta vs tors. theta energy: -226.768 Dist. restrs. and SS energy: 53.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -2177.150828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.150828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.771885 (E_RNA) where: Base-Base interactions energy: -1541.049 where: short stacking energy: -634.937 Base-Backbone interact. energy: -0.329 local terms energy: -687.394101 where: bonds (distance) C4'-P energy: -130.138 bonds (distance) P-C4' energy: -128.455 flat angles C4'-P-C4' energy: -139.758 flat angles P-C4'-P energy: -94.235 tors. eta vs tors. theta energy: -194.809 Dist. restrs. and SS energy: 51.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -2150.538446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.538446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.960713 (E_RNA) where: Base-Base interactions energy: -1517.442 where: short stacking energy: -646.317 Base-Backbone interact. energy: 1.781 local terms energy: -684.300016 where: bonds (distance) C4'-P energy: -120.299 bonds (distance) P-C4' energy: -100.051 flat angles C4'-P-C4' energy: -170.969 flat angles P-C4'-P energy: -92.528 tors. eta vs tors. theta energy: -200.453 Dist. restrs. and SS energy: 49.422 (S_DIST_RNA) chem. 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: -1992.352262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.352262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.314759 (E_RNA) where: Base-Base interactions energy: -1425.209 where: short stacking energy: -581.086 Base-Backbone interact. energy: 0.050 local terms energy: -617.156124 where: bonds (distance) C4'-P energy: -114.791 bonds (distance) P-C4' energy: -133.512 flat angles C4'-P-C4' energy: -143.746 flat angles P-C4'-P energy: -70.285 tors. eta vs tors. theta energy: -154.821 Dist. restrs. and SS energy: 49.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -1907.667981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.667981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.230232 (E_RNA) where: Base-Base interactions energy: -1332.421 where: short stacking energy: -543.331 Base-Backbone interact. energy: -0.577 local terms energy: -639.231668 where: bonds (distance) C4'-P energy: -106.436 bonds (distance) P-C4' energy: -126.551 flat angles C4'-P-C4' energy: -162.318 flat angles P-C4'-P energy: -83.872 tors. eta vs tors. theta energy: -160.054 Dist. restrs. and SS energy: 64.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -2807.727024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2807.727024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2853.054631 (E_RNA) where: Base-Base interactions energy: -1949.404 where: short stacking energy: -828.981 Base-Backbone interact. energy: -3.453 local terms energy: -900.198129 where: bonds (distance) C4'-P energy: -159.743 bonds (distance) P-C4' energy: -167.510 flat angles C4'-P-C4' energy: -178.798 flat angles P-C4'-P energy: -135.674 tors. eta vs tors. theta energy: -258.473 Dist. restrs. and SS energy: 45.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -2754.174119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2754.174119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2809.123890 (E_RNA) where: Base-Base interactions energy: -1920.563 where: short stacking energy: -813.275 Base-Backbone interact. energy: -3.030 local terms energy: -885.530205 where: bonds (distance) C4'-P energy: -153.584 bonds (distance) P-C4' energy: -170.712 flat angles C4'-P-C4' energy: -189.401 flat angles P-C4'-P energy: -123.813 tors. eta vs tors. theta energy: -248.019 Dist. restrs. and SS energy: 54.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -2596.476668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2596.476668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2643.962112 (E_RNA) where: Base-Base interactions energy: -1837.211 where: short stacking energy: -776.456 Base-Backbone interact. energy: -5.959 local terms energy: -800.791629 where: bonds (distance) C4'-P energy: -137.640 bonds (distance) P-C4' energy: -145.170 flat angles C4'-P-C4' energy: -172.280 flat angles P-C4'-P energy: -116.393 tors. eta vs tors. theta energy: -229.308 Dist. restrs. and SS energy: 47.485 (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: 1 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -2575.015295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2575.015295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2626.431167 (E_RNA) where: Base-Base interactions energy: -1843.853 where: short stacking energy: -781.722 Base-Backbone interact. energy: 6.394 local terms energy: -788.972826 where: bonds (distance) C4'-P energy: -125.104 bonds (distance) P-C4' energy: -144.465 flat angles C4'-P-C4' energy: -179.024 flat angles P-C4'-P energy: -108.986 tors. eta vs tors. theta energy: -231.393 Dist. restrs. and SS energy: 51.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -2438.421905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2438.421905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2479.586517 (E_RNA) where: Base-Base interactions energy: -1673.361 where: short stacking energy: -721.902 Base-Backbone interact. energy: -3.682 local terms energy: -802.543513 where: bonds (distance) C4'-P energy: -142.551 bonds (distance) P-C4' energy: -152.838 flat angles C4'-P-C4' energy: -175.850 flat angles P-C4'-P energy: -103.548 tors. eta vs tors. theta energy: -227.756 Dist. restrs. and SS energy: 41.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -2398.240269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2398.240269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2450.300714 (E_RNA) where: Base-Base interactions energy: -1717.616 where: short stacking energy: -688.807 Base-Backbone interact. energy: -4.282 local terms energy: -728.402623 where: bonds (distance) C4'-P energy: -144.286 bonds (distance) P-C4' energy: -136.408 flat angles C4'-P-C4' energy: -148.956 flat angles P-C4'-P energy: -98.440 tors. eta vs tors. theta energy: -200.312 Dist. restrs. and SS energy: 52.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -2178.822813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.822813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.550609 (E_RNA) where: Base-Base interactions energy: -1577.906 where: short stacking energy: -645.753 Base-Backbone interact. energy: 0.175 local terms energy: -656.819807 where: bonds (distance) C4'-P energy: -105.742 bonds (distance) P-C4' energy: -134.920 flat angles C4'-P-C4' energy: -155.111 flat angles P-C4'-P energy: -85.551 tors. eta vs tors. theta energy: -175.496 Dist. restrs. and SS energy: 55.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -2178.964674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.964674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.761251 (E_RNA) where: Base-Base interactions energy: -1528.765 where: short stacking energy: -645.451 Base-Backbone interact. energy: -3.772 local terms energy: -697.224469 where: bonds (distance) C4'-P energy: -119.079 bonds (distance) P-C4' energy: -133.706 flat angles C4'-P-C4' energy: -144.725 flat angles P-C4'-P energy: -101.867 tors. eta vs tors. theta energy: -197.846 Dist. restrs. and SS energy: 50.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -2054.009252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.009252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.854202 (E_RNA) where: Base-Base interactions energy: -1479.201 where: short stacking energy: -591.028 Base-Backbone interact. energy: 2.846 local terms energy: -624.499568 where: bonds (distance) C4'-P energy: -111.817 bonds (distance) P-C4' energy: -130.978 flat angles C4'-P-C4' energy: -138.173 flat angles P-C4'-P energy: -78.392 tors. eta vs tors. theta energy: -165.140 Dist. restrs. and SS energy: 46.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -1926.076627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.076627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.577587 (E_RNA) where: Base-Base interactions energy: -1341.750 where: short stacking energy: -552.523 Base-Backbone interact. energy: -4.280 local terms energy: -659.547782 where: bonds (distance) C4'-P energy: -126.150 bonds (distance) P-C4' energy: -137.072 flat angles C4'-P-C4' energy: -138.942 flat angles P-C4'-P energy: -87.396 tors. eta vs tors. theta energy: -169.988 Dist. restrs. and SS energy: 79.501 (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: 6 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -2822.766033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2822.766033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2876.255864 (E_RNA) where: Base-Base interactions energy: -1967.284 where: short stacking energy: -820.747 Base-Backbone interact. energy: -3.702 local terms energy: -905.269685 where: bonds (distance) C4'-P energy: -166.935 bonds (distance) P-C4' energy: -166.478 flat angles C4'-P-C4' energy: -189.300 flat angles P-C4'-P energy: -130.341 tors. eta vs tors. theta energy: -252.216 Dist. restrs. and SS energy: 53.490 (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: 5 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -2747.111335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2747.111335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2796.416426 (E_RNA) where: Base-Base interactions energy: -1904.226 where: short stacking energy: -818.317 Base-Backbone interact. energy: -4.658 local terms energy: -887.532534 where: bonds (distance) C4'-P energy: -173.187 bonds (distance) P-C4' energy: -155.005 flat angles C4'-P-C4' energy: -170.663 flat angles P-C4'-P energy: -134.139 tors. eta vs tors. theta energy: -254.538 Dist. restrs. and SS energy: 49.305 (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: 1 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -2633.475761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2633.475761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2675.982569 (E_RNA) where: Base-Base interactions energy: -1833.477 where: short stacking energy: -749.878 Base-Backbone interact. energy: -1.790 local terms energy: -840.715603 where: bonds (distance) C4'-P energy: -155.987 bonds (distance) P-C4' energy: -170.338 flat angles C4'-P-C4' energy: -170.624 flat angles P-C4'-P energy: -119.010 tors. eta vs tors. theta energy: -224.757 Dist. restrs. and SS energy: 42.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -2511.104801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2511.104801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2562.892322 (E_RNA) where: Base-Base interactions energy: -1763.002 where: short stacking energy: -762.121 Base-Backbone interact. energy: 4.550 local terms energy: -804.440157 where: bonds (distance) C4'-P energy: -146.258 bonds (distance) P-C4' energy: -164.765 flat angles C4'-P-C4' energy: -175.570 flat angles P-C4'-P energy: -102.997 tors. eta vs tors. theta energy: -214.851 Dist. restrs. and SS energy: 51.788 (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: 3 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -2476.872469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2476.872469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2531.482414 (E_RNA) where: Base-Base interactions energy: -1741.986 where: short stacking energy: -709.233 Base-Backbone interact. energy: -1.145 local terms energy: -788.350557 where: bonds (distance) C4'-P energy: -141.940 bonds (distance) P-C4' energy: -147.283 flat angles C4'-P-C4' energy: -160.858 flat angles P-C4'-P energy: -114.377 tors. eta vs tors. theta energy: -223.892 Dist. restrs. and SS energy: 54.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -2377.978978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2377.978978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2425.185289 (E_RNA) where: Base-Base interactions energy: -1651.348 where: short stacking energy: -684.488 Base-Backbone interact. energy: -3.358 local terms energy: -770.480065 where: bonds (distance) C4'-P energy: -128.262 bonds (distance) P-C4' energy: -155.860 flat angles C4'-P-C4' energy: -174.803 flat angles P-C4'-P energy: -103.222 tors. eta vs tors. theta energy: -208.334 Dist. restrs. and SS energy: 47.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -2246.833861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.833861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2309.481459 (E_RNA) where: Base-Base interactions energy: -1568.565 where: short stacking energy: -690.795 Base-Backbone interact. energy: -1.176 local terms energy: -739.739814 where: bonds (distance) C4'-P energy: -129.439 bonds (distance) P-C4' energy: -130.870 flat angles C4'-P-C4' energy: -176.057 flat angles P-C4'-P energy: -100.279 tors. eta vs tors. theta energy: -203.095 Dist. restrs. and SS energy: 62.648 (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: 8 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -2127.512800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.512800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.562228 (E_RNA) where: Base-Base interactions energy: -1470.477 where: short stacking energy: -594.078 Base-Backbone interact. energy: 2.508 local terms energy: -708.593063 where: bonds (distance) C4'-P energy: -130.974 bonds (distance) P-C4' energy: -131.790 flat angles C4'-P-C4' energy: -166.592 flat angles P-C4'-P energy: -90.090 tors. eta vs tors. theta energy: -189.147 Dist. restrs. and SS energy: 49.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -2011.382439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.382439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.156988 (E_RNA) where: Base-Base interactions energy: -1437.498 where: short stacking energy: -576.883 Base-Backbone interact. energy: 0.121 local terms energy: -631.780355 where: bonds (distance) C4'-P energy: -106.832 bonds (distance) P-C4' energy: -121.310 flat angles C4'-P-C4' energy: -143.282 flat angles P-C4'-P energy: -97.378 tors. eta vs tors. theta energy: -162.978 Dist. restrs. and SS energy: 57.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -1879.856522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.856522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.035154 (E_RNA) where: Base-Base interactions energy: -1312.025 where: short stacking energy: -542.239 Base-Backbone interact. energy: -1.145 local terms energy: -630.864821 where: bonds (distance) C4'-P energy: -116.192 bonds (distance) P-C4' energy: -121.318 flat angles C4'-P-C4' energy: -155.895 flat angles P-C4'-P energy: -84.818 tors. eta vs tors. theta energy: -152.642 Dist. restrs. and SS energy: 64.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -2819.127484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2819.127484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2869.920668 (E_RNA) where: Base-Base interactions energy: -1993.865 where: short stacking energy: -825.829 Base-Backbone interact. energy: -2.881 local terms energy: -873.174444 where: bonds (distance) C4'-P energy: -161.394 bonds (distance) P-C4' energy: -164.879 flat angles C4'-P-C4' energy: -179.867 flat angles P-C4'-P energy: -123.225 tors. eta vs tors. theta energy: -243.809 Dist. restrs. and SS energy: 50.793 (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: 5 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -2787.937660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2787.937660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2832.520869 (E_RNA) where: Base-Base interactions energy: -1935.313 where: short stacking energy: -823.891 Base-Backbone interact. energy: -2.870 local terms energy: -894.338133 where: bonds (distance) C4'-P energy: -149.262 bonds (distance) P-C4' energy: -170.525 flat angles C4'-P-C4' energy: -186.621 flat angles P-C4'-P energy: -125.961 tors. eta vs tors. theta energy: -261.968 Dist. restrs. and SS energy: 44.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -2627.926296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2627.926296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2673.708284 (E_RNA) where: Base-Base interactions energy: -1858.196 where: short stacking energy: -806.276 Base-Backbone interact. energy: -3.991 local terms energy: -811.521657 where: bonds (distance) C4'-P energy: -136.740 bonds (distance) P-C4' energy: -147.734 flat angles C4'-P-C4' energy: -182.023 flat angles P-C4'-P energy: -108.495 tors. eta vs tors. theta energy: -236.530 Dist. restrs. and SS energy: 45.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -2542.097092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2542.097092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2599.656065 (E_RNA) where: Base-Base interactions energy: -1806.949 where: short stacking energy: -761.078 Base-Backbone interact. energy: 0.828 local terms energy: -793.535071 where: bonds (distance) C4'-P energy: -157.883 bonds (distance) P-C4' energy: -132.917 flat angles C4'-P-C4' energy: -168.135 flat angles P-C4'-P energy: -110.240 tors. eta vs tors. theta energy: -224.360 Dist. restrs. and SS energy: 57.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -2504.806989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2504.806989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2557.810185 (E_RNA) where: Base-Base interactions energy: -1767.868 where: short stacking energy: -737.486 Base-Backbone interact. energy: 0.934 local terms energy: -790.875986 where: bonds (distance) C4'-P energy: -140.055 bonds (distance) P-C4' energy: -156.197 flat angles C4'-P-C4' energy: -164.450 flat angles P-C4'-P energy: -111.769 tors. eta vs tors. theta energy: -218.405 Dist. restrs. and SS energy: 53.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -2399.926175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2399.926175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2449.510662 (E_RNA) where: Base-Base interactions energy: -1711.419 where: short stacking energy: -724.109 Base-Backbone interact. energy: -1.925 local terms energy: -736.167021 where: bonds (distance) C4'-P energy: -115.923 bonds (distance) P-C4' energy: -129.645 flat angles C4'-P-C4' energy: -153.195 flat angles P-C4'-P energy: -108.668 tors. eta vs tors. theta energy: -228.736 Dist. restrs. and SS energy: 49.584 (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: 4 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -2215.697567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.697567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.090081 (E_RNA) where: Base-Base interactions energy: -1543.073 where: short stacking energy: -672.162 Base-Backbone interact. energy: 0.400 local terms energy: -729.417507 where: bonds (distance) C4'-P energy: -137.827 bonds (distance) P-C4' energy: -142.464 flat angles C4'-P-C4' energy: -160.641 flat angles P-C4'-P energy: -92.479 tors. eta vs tors. theta energy: -196.006 Dist. restrs. and SS energy: 56.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -2136.705908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.705908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.673965 (E_RNA) where: Base-Base interactions energy: -1480.436 where: short stacking energy: -610.792 Base-Backbone interact. energy: -2.025 local terms energy: -707.212980 where: bonds (distance) C4'-P energy: -124.453 bonds (distance) P-C4' energy: -137.150 flat angles C4'-P-C4' energy: -148.260 flat angles P-C4'-P energy: -112.799 tors. eta vs tors. theta energy: -184.552 Dist. restrs. and SS energy: 52.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -1997.887533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.887533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.197833 (E_RNA) where: Base-Base interactions energy: -1390.954 where: short stacking energy: -577.544 Base-Backbone interact. energy: 0.002 local terms energy: -669.245849 where: bonds (distance) C4'-P energy: -125.414 bonds (distance) P-C4' energy: -134.502 flat angles C4'-P-C4' energy: -151.284 flat angles P-C4'-P energy: -87.998 tors. eta vs tors. theta energy: -170.048 Dist. restrs. and SS energy: 62.310 (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: 7 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -1900.437389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.437389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.677895 (E_RNA) where: Base-Base interactions energy: -1330.890 where: short stacking energy: -533.717 Base-Backbone interact. energy: 4.580 local terms energy: -625.367662 where: bonds (distance) C4'-P energy: -133.051 bonds (distance) P-C4' energy: -111.376 flat angles C4'-P-C4' energy: -142.866 flat angles P-C4'-P energy: -76.842 tors. eta vs tors. theta energy: -161.232 Dist. restrs. and SS energy: 51.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -2836.927688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2836.927688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2893.453359 (E_RNA) where: Base-Base interactions energy: -2007.402 where: short stacking energy: -856.221 Base-Backbone interact. energy: -5.734 local terms energy: -880.317221 where: bonds (distance) C4'-P energy: -159.578 bonds (distance) P-C4' energy: -152.817 flat angles C4'-P-C4' energy: -181.125 flat angles P-C4'-P energy: -132.501 tors. eta vs tors. theta energy: -254.297 Dist. restrs. and SS energy: 56.526 (S_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: -2755.975795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2755.975795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2806.848754 (E_RNA) where: Base-Base interactions energy: -1929.759 where: short stacking energy: -818.739 Base-Backbone interact. energy: -5.621 local terms energy: -871.468669 where: bonds (distance) C4'-P energy: -153.545 bonds (distance) P-C4' energy: -154.014 flat angles C4'-P-C4' energy: -182.070 flat angles P-C4'-P energy: -121.788 tors. eta vs tors. theta energy: -260.051 Dist. restrs. and SS energy: 50.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -2619.040539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2619.040539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2665.537691 (E_RNA) where: Base-Base interactions energy: -1849.761 where: short stacking energy: -779.258 Base-Backbone interact. energy: -5.139 local terms energy: -810.638138 where: bonds (distance) C4'-P energy: -164.834 bonds (distance) P-C4' energy: -146.941 flat angles C4'-P-C4' energy: -171.306 flat angles P-C4'-P energy: -97.420 tors. eta vs tors. theta energy: -230.138 Dist. restrs. and SS energy: 46.497 (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: 9 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -2521.778498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2521.778498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2572.591111 (E_RNA) where: Base-Base interactions energy: -1753.600 where: short stacking energy: -749.455 Base-Backbone interact. energy: -2.837 local terms energy: -816.153905 where: bonds (distance) C4'-P energy: -133.298 bonds (distance) P-C4' energy: -165.299 flat angles C4'-P-C4' energy: -179.239 flat angles P-C4'-P energy: -109.187 tors. eta vs tors. theta energy: -229.131 Dist. restrs. and SS energy: 50.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -2495.247786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2495.247786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2546.151139 (E_RNA) where: Base-Base interactions energy: -1789.477 where: short stacking energy: -725.437 Base-Backbone interact. energy: -5.553 local terms energy: -751.120308 where: bonds (distance) C4'-P energy: -135.477 bonds (distance) P-C4' energy: -132.208 flat angles C4'-P-C4' energy: -162.957 flat angles P-C4'-P energy: -106.885 tors. eta vs tors. theta energy: -213.594 Dist. restrs. and SS energy: 50.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -2387.511222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2387.511222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2431.489712 (E_RNA) where: Base-Base interactions energy: -1637.867 where: short stacking energy: -695.064 Base-Backbone interact. energy: -1.145 local terms energy: -792.477162 where: bonds (distance) C4'-P energy: -147.484 bonds (distance) P-C4' energy: -152.060 flat angles C4'-P-C4' energy: -170.555 flat angles P-C4'-P energy: -106.208 tors. eta vs tors. theta energy: -216.170 Dist. restrs. and SS energy: 43.978 (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: 4 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -2243.447492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.447492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.693491 (E_RNA) where: Base-Base interactions energy: -1588.524 where: short stacking energy: -645.252 Base-Backbone interact. energy: -1.445 local terms energy: -708.724225 where: bonds (distance) C4'-P energy: -142.160 bonds (distance) P-C4' energy: -131.802 flat angles C4'-P-C4' energy: -156.912 flat angles P-C4'-P energy: -101.508 tors. eta vs tors. theta energy: -176.343 Dist. restrs. and SS energy: 55.246 (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: 8 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -2151.490864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.490864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.615908 (E_RNA) where: Base-Base interactions energy: -1482.960 where: short stacking energy: -613.739 Base-Backbone interact. energy: -0.053 local terms energy: -720.602459 where: bonds (distance) C4'-P energy: -135.052 bonds (distance) P-C4' energy: -136.200 flat angles C4'-P-C4' energy: -163.210 flat angles P-C4'-P energy: -100.181 tors. eta vs tors. theta energy: -185.960 Dist. restrs. and SS energy: 52.125 (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: 102 Temperature: 1.300000 Total energy: -2023.308673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.308673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.186205 (E_RNA) where: Base-Base interactions energy: -1414.873 where: short stacking energy: -584.325 Base-Backbone interact. energy: 3.037 local terms energy: -667.350592 where: bonds (distance) C4'-P energy: -113.769 bonds (distance) P-C4' energy: -148.701 flat angles C4'-P-C4' energy: -144.871 flat angles P-C4'-P energy: -83.715 tors. eta vs tors. theta energy: -176.294 Dist. restrs. and SS energy: 55.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -1892.177618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.177618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.686326 (E_RNA) where: Base-Base interactions energy: -1340.156 where: short stacking energy: -551.017 Base-Backbone interact. energy: -1.242 local terms energy: -606.287450 where: bonds (distance) C4'-P energy: -135.047 bonds (distance) P-C4' energy: -97.283 flat angles C4'-P-C4' energy: -129.122 flat angles P-C4'-P energy: -87.259 tors. eta vs tors. theta energy: -157.577 Dist. restrs. and SS energy: 55.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -2815.646440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2815.646440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2869.587838 (E_RNA) where: Base-Base interactions energy: -1983.224 where: short stacking energy: -823.983 Base-Backbone interact. energy: -2.675 local terms energy: -883.688951 where: bonds (distance) C4'-P energy: -154.658 bonds (distance) P-C4' energy: -156.177 flat angles C4'-P-C4' energy: -185.761 flat angles P-C4'-P energy: -132.564 tors. eta vs tors. theta energy: -254.529 Dist. restrs. and SS energy: 53.941 (S_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: -2745.782689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2745.782689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2788.813357 (E_RNA) where: Base-Base interactions energy: -1902.264 where: short stacking energy: -814.808 Base-Backbone interact. energy: -2.156 local terms energy: -884.393432 where: bonds (distance) C4'-P energy: -162.431 bonds (distance) P-C4' energy: -153.559 flat angles C4'-P-C4' energy: -187.695 flat angles P-C4'-P energy: -116.738 tors. eta vs tors. theta energy: -263.970 Dist. restrs. and SS energy: 43.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -2707.713644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2707.713644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2751.242090 (E_RNA) where: Base-Base interactions energy: -1922.860 where: short stacking energy: -821.172 Base-Backbone interact. energy: 1.096 local terms energy: -829.478636 where: bonds (distance) C4'-P energy: -155.234 bonds (distance) P-C4' energy: -139.448 flat angles C4'-P-C4' energy: -173.992 flat angles P-C4'-P energy: -125.478 tors. eta vs tors. theta energy: -235.326 Dist. restrs. and SS energy: 43.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -2479.898677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2479.898677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2529.618768 (E_RNA) where: Base-Base interactions energy: -1738.645 where: short stacking energy: -719.054 Base-Backbone interact. energy: 0.215 local terms energy: -791.189114 where: bonds (distance) C4'-P energy: -143.984 bonds (distance) P-C4' energy: -148.758 flat angles C4'-P-C4' energy: -161.217 flat angles P-C4'-P energy: -118.787 tors. eta vs tors. theta energy: -218.443 Dist. restrs. and SS energy: 49.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -2456.534984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.534984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2505.072875 (E_RNA) where: Base-Base interactions energy: -1717.770 where: short stacking energy: -700.936 Base-Backbone interact. energy: 2.367 local terms energy: -789.669716 where: bonds (distance) C4'-P energy: -148.157 bonds (distance) P-C4' energy: -152.908 flat angles C4'-P-C4' energy: -176.437 flat angles P-C4'-P energy: -98.026 tors. eta vs tors. theta energy: -214.141 Dist. restrs. and SS energy: 48.538 (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: 2 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -2400.992860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2400.992860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2448.799307 (E_RNA) where: Base-Base interactions energy: -1690.390 where: short stacking energy: -717.527 Base-Backbone interact. energy: -3.398 local terms energy: -755.011265 where: bonds (distance) C4'-P energy: -139.127 bonds (distance) P-C4' energy: -130.272 flat angles C4'-P-C4' energy: -163.212 flat angles P-C4'-P energy: -119.313 tors. eta vs tors. theta energy: -203.089 Dist. restrs. and SS energy: 47.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -2236.772833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.772833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.362752 (E_RNA) where: Base-Base interactions energy: -1572.062 where: short stacking energy: -651.195 Base-Backbone interact. energy: -2.547 local terms energy: -713.753967 where: bonds (distance) C4'-P energy: -129.722 bonds (distance) P-C4' energy: -132.879 flat angles C4'-P-C4' energy: -158.890 flat angles P-C4'-P energy: -109.086 tors. eta vs tors. theta energy: -183.177 Dist. restrs. and SS energy: 51.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -2126.717986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.717986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.093601 (E_RNA) where: Base-Base interactions energy: -1499.869 where: short stacking energy: -636.846 Base-Backbone interact. energy: -1.185 local terms energy: -688.040201 where: bonds (distance) C4'-P energy: -123.123 bonds (distance) P-C4' energy: -127.638 flat angles C4'-P-C4' energy: -165.037 flat angles P-C4'-P energy: -85.361 tors. eta vs tors. theta energy: -186.882 Dist. restrs. and SS energy: 62.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -2101.103134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.103134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.978001 (E_RNA) where: Base-Base interactions energy: -1438.882 where: short stacking energy: -594.040 Base-Backbone interact. energy: -1.897 local terms energy: -713.198506 where: bonds (distance) C4'-P energy: -149.262 bonds (distance) P-C4' energy: -130.910 flat angles C4'-P-C4' energy: -164.981 flat angles P-C4'-P energy: -97.275 tors. eta vs tors. theta energy: -170.771 Dist. restrs. and SS energy: 52.875 (S_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: 103 Temperature: 1.350000 Total energy: -1850.935301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.935301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.574701 (E_RNA) where: Base-Base interactions energy: -1289.878 where: short stacking energy: -522.885 Base-Backbone interact. energy: -1.391 local terms energy: -624.305349 where: bonds (distance) C4'-P energy: -131.030 bonds (distance) P-C4' energy: -144.733 flat angles C4'-P-C4' energy: -133.604 flat angles P-C4'-P energy: -70.431 tors. eta vs tors. theta energy: -144.507 Dist. restrs. and SS energy: 64.639 (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: 6 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -2817.507546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2817.507546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2878.272999 (E_RNA) where: Base-Base interactions energy: -1998.263 where: short stacking energy: -826.641 Base-Backbone interact. energy: -1.912 local terms energy: -878.098132 where: bonds (distance) C4'-P energy: -162.037 bonds (distance) P-C4' energy: -156.535 flat angles C4'-P-C4' energy: -190.771 flat angles P-C4'-P energy: -132.774 tors. eta vs tors. theta energy: -235.982 Dist. restrs. and SS energy: 60.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -2771.539768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2771.539768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2819.811864 (E_RNA) where: Base-Base interactions energy: -1939.548 where: short stacking energy: -831.996 Base-Backbone interact. energy: -1.187 local terms energy: -879.076964 where: bonds (distance) C4'-P energy: -146.071 bonds (distance) P-C4' energy: -155.860 flat angles C4'-P-C4' energy: -173.490 flat angles P-C4'-P energy: -142.031 tors. eta vs tors. theta energy: -261.625 Dist. restrs. and SS energy: 48.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -2609.536923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2609.536923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2656.854040 (E_RNA) where: Base-Base interactions energy: -1834.961 where: short stacking energy: -778.921 Base-Backbone interact. energy: -4.996 local terms energy: -816.896671 where: bonds (distance) C4'-P energy: -149.404 bonds (distance) P-C4' energy: -149.664 flat angles C4'-P-C4' energy: -168.873 flat angles P-C4'-P energy: -109.039 tors. eta vs tors. theta energy: -239.917 Dist. restrs. and SS energy: 47.317 (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: 9 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -2520.378061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2520.378061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2571.004408 (E_RNA) where: Base-Base interactions energy: -1732.976 where: short stacking energy: -725.596 Base-Backbone interact. energy: -1.729 local terms energy: -836.299018 where: bonds (distance) C4'-P energy: -145.468 bonds (distance) P-C4' energy: -152.354 flat angles C4'-P-C4' energy: -180.957 flat angles P-C4'-P energy: -135.194 tors. eta vs tors. theta energy: -222.326 Dist. restrs. and SS energy: 50.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -2485.472271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2485.472271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2534.703083 (E_RNA) where: Base-Base interactions energy: -1737.576 where: short stacking energy: -726.582 Base-Backbone interact. energy: -0.929 local terms energy: -796.198413 where: bonds (distance) C4'-P energy: -145.330 bonds (distance) P-C4' energy: -137.124 flat angles C4'-P-C4' energy: -166.843 flat angles P-C4'-P energy: -109.816 tors. eta vs tors. theta energy: -237.085 Dist. restrs. and SS energy: 49.231 (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: 3 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -2397.867472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2397.867472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2454.958744 (E_RNA) where: Base-Base interactions energy: -1702.348 where: short stacking energy: -713.206 Base-Backbone interact. energy: -2.261 local terms energy: -750.349339 where: bonds (distance) C4'-P energy: -129.903 bonds (distance) P-C4' energy: -121.491 flat angles C4'-P-C4' energy: -166.627 flat angles P-C4'-P energy: -119.924 tors. eta vs tors. theta energy: -212.404 Dist. restrs. and SS energy: 57.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -2150.851839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.851839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.985373 (E_RNA) where: Base-Base interactions energy: -1541.280 where: short stacking energy: -623.486 Base-Backbone interact. energy: 0.652 local terms energy: -667.356772 where: bonds (distance) C4'-P energy: -115.696 bonds (distance) P-C4' energy: -134.247 flat angles C4'-P-C4' energy: -149.323 flat angles P-C4'-P energy: -88.416 tors. eta vs tors. theta energy: -179.675 Dist. restrs. and SS energy: 57.134 (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: 8 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -2123.518807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.518807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.904655 (E_RNA) where: Base-Base interactions energy: -1494.217 where: short stacking energy: -626.556 Base-Backbone interact. energy: -0.949 local terms energy: -683.739077 where: bonds (distance) C4'-P energy: -132.230 bonds (distance) P-C4' energy: -122.133 flat angles C4'-P-C4' energy: -153.885 flat angles P-C4'-P energy: -102.044 tors. eta vs tors. theta energy: -173.448 Dist. restrs. and SS energy: 55.386 (S_DIST_RNA) chem. 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: -2063.081165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.081165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.252774 (E_RNA) where: Base-Base interactions energy: -1460.127 where: short stacking energy: -634.648 Base-Backbone interact. energy: -3.339 local terms energy: -652.787362 where: bonds (distance) C4'-P energy: -115.824 bonds (distance) P-C4' energy: -121.763 flat angles C4'-P-C4' energy: -149.194 flat angles P-C4'-P energy: -85.340 tors. eta vs tors. theta energy: -180.667 Dist. restrs. and SS energy: 53.172 (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: 7 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -1856.412161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.412161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.748163 (E_RNA) where: Base-Base interactions energy: -1299.234 where: short stacking energy: -542.621 Base-Backbone interact. energy: -0.504 local terms energy: -624.009466 where: bonds (distance) C4'-P energy: -121.340 bonds (distance) P-C4' energy: -133.498 flat angles C4'-P-C4' energy: -135.870 flat angles P-C4'-P energy: -78.063 tors. eta vs tors. theta energy: -155.238 Dist. restrs. and SS energy: 67.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -2854.054756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2854.054756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2912.002993 (E_RNA) where: Base-Base interactions energy: -2020.425 where: short stacking energy: -851.458 Base-Backbone interact. energy: -1.514 local terms energy: -890.064608 where: bonds (distance) C4'-P energy: -152.364 bonds (distance) P-C4' energy: -169.677 flat angles C4'-P-C4' energy: -181.525 flat angles P-C4'-P energy: -133.807 tors. eta vs tors. theta energy: -252.692 Dist. restrs. and SS energy: 57.948 (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: 5 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -2773.803956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2773.803956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2824.119601 (E_RNA) where: Base-Base interactions energy: -1946.972 where: short stacking energy: -842.176 Base-Backbone interact. energy: -2.022 local terms energy: -875.125139 where: bonds (distance) C4'-P energy: -154.797 bonds (distance) P-C4' energy: -156.505 flat angles C4'-P-C4' energy: -169.028 flat angles P-C4'-P energy: -130.833 tors. eta vs tors. theta energy: -263.963 Dist. restrs. and SS energy: 50.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -2614.367106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2614.367106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2658.547710 (E_RNA) where: Base-Base interactions energy: -1843.222 where: short stacking energy: -798.494 Base-Backbone interact. energy: -2.193 local terms energy: -813.132750 where: bonds (distance) C4'-P energy: -147.783 bonds (distance) P-C4' energy: -134.065 flat angles C4'-P-C4' energy: -172.905 flat angles P-C4'-P energy: -121.824 tors. eta vs tors. theta energy: -236.556 Dist. restrs. and SS energy: 44.181 (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: 105 Temperature: 1.050000 Total energy: -2505.419310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2505.419310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2560.495808 (E_RNA) where: Base-Base interactions energy: -1766.249 where: short stacking energy: -769.086 Base-Backbone interact. energy: 1.943 local terms energy: -796.189990 where: bonds (distance) C4'-P energy: -130.031 bonds (distance) P-C4' energy: -138.266 flat angles C4'-P-C4' energy: -180.331 flat angles P-C4'-P energy: -114.755 tors. eta vs tors. theta energy: -232.807 Dist. restrs. and SS energy: 55.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -2480.176149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2480.176149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2530.238595 (E_RNA) where: Base-Base interactions energy: -1754.118 where: short stacking energy: -768.741 Base-Backbone interact. energy: -2.973 local terms energy: -773.147570 where: bonds (distance) C4'-P energy: -115.831 bonds (distance) P-C4' energy: -138.841 flat angles C4'-P-C4' energy: -172.342 flat angles P-C4'-P energy: -110.840 tors. eta vs tors. theta energy: -235.293 Dist. restrs. and SS energy: 50.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -2397.027146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2397.027146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2451.163991 (E_RNA) where: Base-Base interactions energy: -1685.301 where: short stacking energy: -713.294 Base-Backbone interact. energy: -0.340 local terms energy: -765.522857 where: bonds (distance) C4'-P energy: -133.103 bonds (distance) P-C4' energy: -154.436 flat angles C4'-P-C4' energy: -164.365 flat angles P-C4'-P energy: -92.840 tors. eta vs tors. theta energy: -220.779 Dist. restrs. and SS energy: 54.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -2164.494139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.494139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.677493 (E_RNA) where: Base-Base interactions energy: -1562.120 where: short stacking energy: -640.857 Base-Backbone interact. energy: 1.390 local terms energy: -650.946739 where: bonds (distance) C4'-P energy: -124.408 bonds (distance) P-C4' energy: -105.838 flat angles C4'-P-C4' energy: -140.813 flat angles P-C4'-P energy: -107.329 tors. eta vs tors. theta energy: -172.559 Dist. restrs. and SS energy: 47.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -2114.088795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.088795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.855165 (E_RNA) where: Base-Base interactions energy: -1448.657 where: short stacking energy: -599.552 Base-Backbone interact. energy: -2.557 local terms energy: -714.640948 where: bonds (distance) C4'-P energy: -143.573 bonds (distance) P-C4' energy: -152.216 flat angles C4'-P-C4' energy: -143.122 flat angles P-C4'-P energy: -102.786 tors. eta vs tors. theta energy: -172.944 Dist. restrs. and SS energy: 51.766 (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: 10 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -1918.622870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.622870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.394487 (E_RNA) where: Base-Base interactions energy: -1384.019 where: short stacking energy: -571.157 Base-Backbone interact. energy: 5.538 local terms energy: -601.913624 where: bonds (distance) C4'-P energy: -113.815 bonds (distance) P-C4' energy: -113.544 flat angles C4'-P-C4' energy: -141.374 flat angles P-C4'-P energy: -86.488 tors. eta vs tors. theta energy: -146.693 Dist. restrs. and SS energy: 61.772 (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: 7 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -1938.016047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.016047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.176294 (E_RNA) where: Base-Base interactions energy: -1366.979 where: short stacking energy: -565.027 Base-Backbone interact. energy: -1.806 local terms energy: -619.390869 where: bonds (distance) C4'-P energy: -116.247 bonds (distance) P-C4' energy: -134.441 flat angles C4'-P-C4' energy: -144.842 flat angles P-C4'-P energy: -70.284 tors. eta vs tors. theta energy: -153.577 Dist. restrs. and SS energy: 50.160 (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: 106 Temperature: 0.900000 Total energy: -2856.643607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2856.643607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2915.040725 (E_RNA) where: Base-Base interactions energy: -2006.010 where: short stacking energy: -832.430 Base-Backbone interact. energy: -5.914 local terms energy: -903.116913 where: bonds (distance) C4'-P energy: -146.696 bonds (distance) P-C4' energy: -169.180 flat angles C4'-P-C4' energy: -191.177 flat angles P-C4'-P energy: -138.388 tors. eta vs tors. theta energy: -257.675 Dist. restrs. and SS energy: 58.397 (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: 5 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -2763.232788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2763.232788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2816.401853 (E_RNA) where: Base-Base interactions energy: -1932.079 where: short stacking energy: -818.848 Base-Backbone interact. energy: -2.811 local terms energy: -881.511832 where: bonds (distance) C4'-P energy: -151.000 bonds (distance) P-C4' energy: -163.031 flat angles C4'-P-C4' energy: -180.434 flat angles P-C4'-P energy: -127.486 tors. eta vs tors. theta energy: -259.561 Dist. restrs. and SS energy: 53.169 (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: 1 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -2626.061302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2626.061302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2669.114881 (E_RNA) where: Base-Base interactions energy: -1794.445 where: short stacking energy: -746.273 Base-Backbone interact. energy: -5.132 local terms energy: -869.537042 where: bonds (distance) C4'-P energy: -171.266 bonds (distance) P-C4' energy: -168.630 flat angles C4'-P-C4' energy: -179.939 flat angles P-C4'-P energy: -112.044 tors. eta vs tors. theta energy: -237.658 Dist. restrs. and SS energy: 43.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -2528.327963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2528.327963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2582.358936 (E_RNA) where: Base-Base interactions energy: -1788.095 where: short stacking energy: -755.965 Base-Backbone interact. energy: -1.670 local terms energy: -792.593882 where: bonds (distance) C4'-P energy: -150.770 bonds (distance) P-C4' energy: -129.270 flat angles C4'-P-C4' energy: -178.236 flat angles P-C4'-P energy: -109.132 tors. eta vs tors. theta energy: -225.186 Dist. restrs. and SS energy: 54.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -2482.969561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2482.969561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2528.009410 (E_RNA) where: Base-Base interactions energy: -1729.048 where: short stacking energy: -741.112 Base-Backbone interact. energy: -2.980 local terms energy: -795.980894 where: bonds (distance) C4'-P energy: -126.707 bonds (distance) P-C4' energy: -162.630 flat angles C4'-P-C4' energy: -163.830 flat angles P-C4'-P energy: -112.641 tors. eta vs tors. theta energy: -230.173 Dist. restrs. and SS energy: 45.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -2395.972252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2395.972252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2446.315494 (E_RNA) where: Base-Base interactions energy: -1720.112 where: short stacking energy: -717.320 Base-Backbone interact. energy: -4.038 local terms energy: -722.165183 where: bonds (distance) C4'-P energy: -114.101 bonds (distance) P-C4' energy: -138.184 flat angles C4'-P-C4' energy: -141.826 flat angles P-C4'-P energy: -101.140 tors. eta vs tors. theta energy: -226.914 Dist. restrs. and SS energy: 50.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -2242.596518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.596518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.022821 (E_RNA) where: Base-Base interactions energy: -1601.896 where: short stacking energy: -662.224 Base-Backbone interact. energy: 3.342 local terms energy: -695.468804 where: bonds (distance) C4'-P energy: -120.453 bonds (distance) P-C4' energy: -132.464 flat angles C4'-P-C4' energy: -154.752 flat angles P-C4'-P energy: -99.970 tors. eta vs tors. theta energy: -187.830 Dist. restrs. and SS energy: 51.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -2116.437607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.437607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.816144 (E_RNA) where: Base-Base interactions energy: -1473.322 where: short stacking energy: -623.037 Base-Backbone interact. energy: -4.140 local terms energy: -701.353949 where: bonds (distance) C4'-P energy: -126.211 bonds (distance) P-C4' energy: -151.718 flat angles C4'-P-C4' energy: -155.833 flat angles P-C4'-P energy: -99.345 tors. eta vs tors. theta energy: -168.246 Dist. restrs. and SS energy: 62.379 (S_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: 106 Temperature: 1.300000 Total energy: -1998.765650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.765650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.339243 (E_RNA) where: Base-Base interactions energy: -1424.501 where: short stacking energy: -609.949 Base-Backbone interact. energy: -0.463 local terms energy: -637.375868 where: bonds (distance) C4'-P energy: -107.396 bonds (distance) P-C4' energy: -121.632 flat angles C4'-P-C4' energy: -164.222 flat angles P-C4'-P energy: -67.712 tors. eta vs tors. theta energy: -176.413 Dist. restrs. and SS energy: 63.574 (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: 10 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -1849.838880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.838880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.098631 (E_RNA) where: Base-Base interactions energy: -1312.270 where: short stacking energy: -546.800 Base-Backbone interact. energy: -0.087 local terms energy: -586.741444 where: bonds (distance) C4'-P energy: -110.268 bonds (distance) P-C4' energy: -129.529 flat angles C4'-P-C4' energy: -116.425 flat angles P-C4'-P energy: -91.982 tors. eta vs tors. theta energy: -138.538 Dist. restrs. and SS energy: 49.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -2866.107591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2866.107591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2920.608612 (E_RNA) where: Base-Base interactions energy: -2015.220 where: short stacking energy: -867.921 Base-Backbone interact. energy: -2.811 local terms energy: -902.576993 where: bonds (distance) C4'-P energy: -169.115 bonds (distance) P-C4' energy: -159.464 flat angles C4'-P-C4' energy: -193.971 flat angles P-C4'-P energy: -128.961 tors. eta vs tors. theta energy: -251.065 Dist. restrs. and SS energy: 54.501 (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: 5 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -2753.982988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2753.982988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2802.389642 (E_RNA) where: Base-Base interactions energy: -1923.193 where: short stacking energy: -807.974 Base-Backbone interact. energy: -4.662 local terms energy: -874.535450 where: bonds (distance) C4'-P energy: -162.568 bonds (distance) P-C4' energy: -167.321 flat angles C4'-P-C4' energy: -181.661 flat angles P-C4'-P energy: -111.410 tors. eta vs tors. theta energy: -251.576 Dist. restrs. and SS energy: 48.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -2650.463109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2650.463109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2696.024109 (E_RNA) where: Base-Base interactions energy: -1824.472 where: short stacking energy: -790.664 Base-Backbone interact. energy: -4.175 local terms energy: -867.377677 where: bonds (distance) C4'-P energy: -144.996 bonds (distance) P-C4' energy: -167.420 flat angles C4'-P-C4' energy: -181.931 flat angles P-C4'-P energy: -126.286 tors. eta vs tors. theta energy: -246.744 Dist. restrs. and SS energy: 45.561 (S_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: -2529.780976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2529.780976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2582.954744 (E_RNA) where: Base-Base interactions energy: -1781.778 where: short stacking energy: -754.032 Base-Backbone interact. energy: -0.448 local terms energy: -800.728666 where: bonds (distance) C4'-P energy: -141.602 bonds (distance) P-C4' energy: -139.890 flat angles C4'-P-C4' energy: -167.323 flat angles P-C4'-P energy: -129.131 tors. eta vs tors. theta energy: -222.783 Dist. restrs. and SS energy: 53.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -2468.548052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2468.548052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2515.912031 (E_RNA) where: Base-Base interactions energy: -1709.620 where: short stacking energy: -745.557 Base-Backbone interact. energy: -2.741 local terms energy: -803.550959 where: bonds (distance) C4'-P energy: -144.340 bonds (distance) P-C4' energy: -149.290 flat angles C4'-P-C4' energy: -171.824 flat angles P-C4'-P energy: -105.978 tors. eta vs tors. theta energy: -232.120 Dist. restrs. and SS energy: 47.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -2445.695995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2445.695995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2500.763708 (E_RNA) where: Base-Base interactions energy: -1712.493 where: short stacking energy: -729.263 Base-Backbone interact. energy: 0.083 local terms energy: -788.353993 where: bonds (distance) C4'-P energy: -141.953 bonds (distance) P-C4' energy: -158.830 flat angles C4'-P-C4' energy: -159.909 flat angles P-C4'-P energy: -102.843 tors. eta vs tors. theta energy: -224.819 Dist. restrs. and SS energy: 55.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -2199.145046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.145046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.789768 (E_RNA) where: Base-Base interactions energy: -1559.087 where: short stacking energy: -659.092 Base-Backbone interact. energy: -0.780 local terms energy: -688.922235 where: bonds (distance) C4'-P energy: -149.037 bonds (distance) P-C4' energy: -128.507 flat angles C4'-P-C4' energy: -145.711 flat angles P-C4'-P energy: -81.066 tors. eta vs tors. theta energy: -184.601 Dist. restrs. and SS energy: 49.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -2115.443979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.443979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.954928 (E_RNA) where: Base-Base interactions energy: -1489.560 where: short stacking energy: -613.292 Base-Backbone interact. energy: -2.244 local terms energy: -671.151020 where: bonds (distance) C4'-P energy: -130.876 bonds (distance) P-C4' energy: -120.686 flat angles C4'-P-C4' energy: -165.688 flat angles P-C4'-P energy: -68.968 tors. eta vs tors. theta energy: -184.933 Dist. restrs. and SS energy: 47.511 (S_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: 107 Temperature: 1.300000 Total energy: -1970.671179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.671179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.072800 (E_RNA) where: Base-Base interactions energy: -1390.851 where: short stacking energy: -577.395 Base-Backbone interact. energy: -2.464 local terms energy: -631.757607 where: bonds (distance) C4'-P energy: -107.565 bonds (distance) P-C4' energy: -144.574 flat angles C4'-P-C4' energy: -128.844 flat angles P-C4'-P energy: -75.141 tors. eta vs tors. theta energy: -175.633 Dist. restrs. and SS energy: 54.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -1903.443948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.443948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.961133 (E_RNA) where: Base-Base interactions energy: -1341.704 where: short stacking energy: -556.135 Base-Backbone interact. energy: 3.282 local terms energy: -621.538403 where: bonds (distance) C4'-P energy: -122.228 bonds (distance) P-C4' energy: -109.436 flat angles C4'-P-C4' energy: -150.769 flat angles P-C4'-P energy: -91.326 tors. eta vs tors. theta energy: -147.779 Dist. restrs. and SS energy: 56.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -2816.774273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2816.774273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2878.223617 (E_RNA) where: Base-Base interactions energy: -1980.213 where: short stacking energy: -817.002 Base-Backbone interact. energy: -5.149 local terms energy: -892.861922 where: bonds (distance) C4'-P energy: -153.802 bonds (distance) P-C4' energy: -167.435 flat angles C4'-P-C4' energy: -188.864 flat angles P-C4'-P energy: -128.877 tors. eta vs tors. theta energy: -253.884 Dist. restrs. and SS energy: 61.449 (S_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: -2750.269013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2750.269013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2797.804733 (E_RNA) where: Base-Base interactions energy: -1921.103 where: short stacking energy: -823.492 Base-Backbone interact. energy: 0.520 local terms energy: -877.221518 where: bonds (distance) C4'-P energy: -156.759 bonds (distance) P-C4' energy: -165.688 flat angles C4'-P-C4' energy: -184.600 flat angles P-C4'-P energy: -118.016 tors. eta vs tors. theta energy: -252.159 Dist. restrs. and SS energy: 47.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -2593.929728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2593.929728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2643.551888 (E_RNA) where: Base-Base interactions energy: -1842.495 where: short stacking energy: -747.496 Base-Backbone interact. energy: -3.689 local terms energy: -797.368036 where: bonds (distance) C4'-P energy: -142.359 bonds (distance) P-C4' energy: -153.991 flat angles C4'-P-C4' energy: -167.012 flat angles P-C4'-P energy: -115.901 tors. eta vs tors. theta energy: -218.106 Dist. restrs. and SS energy: 49.622 (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: 108 Temperature: 1.050000 Total energy: -2525.351662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2525.351662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2578.360180 (E_RNA) where: Base-Base interactions energy: -1776.578 where: short stacking energy: -766.847 Base-Backbone interact. energy: -2.394 local terms energy: -799.387918 where: bonds (distance) C4'-P energy: -148.901 bonds (distance) P-C4' energy: -137.835 flat angles C4'-P-C4' energy: -172.490 flat angles P-C4'-P energy: -113.724 tors. eta vs tors. theta energy: -226.437 Dist. restrs. and SS energy: 53.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -2538.719296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2538.719296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2584.656938 (E_RNA) where: Base-Base interactions energy: -1777.575 where: short stacking energy: -761.574 Base-Backbone interact. energy: -4.878 local terms energy: -802.203595 where: bonds (distance) C4'-P energy: -140.052 bonds (distance) P-C4' energy: -158.741 flat angles C4'-P-C4' energy: -172.773 flat angles P-C4'-P energy: -96.339 tors. eta vs tors. theta energy: -234.298 Dist. restrs. and SS energy: 45.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -2424.254626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2424.254626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2471.313348 (E_RNA) where: Base-Base interactions energy: -1705.800 where: short stacking energy: -736.314 Base-Backbone interact. energy: -1.373 local terms energy: -764.140746 where: bonds (distance) C4'-P energy: -125.622 bonds (distance) P-C4' energy: -122.593 flat angles C4'-P-C4' energy: -169.691 flat angles P-C4'-P energy: -105.022 tors. eta vs tors. theta energy: -241.213 Dist. restrs. and SS energy: 47.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -2184.294483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.294483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.657105 (E_RNA) where: Base-Base interactions energy: -1526.496 where: short stacking energy: -644.305 Base-Backbone interact. energy: 4.842 local terms energy: -719.003195 where: bonds (distance) C4'-P energy: -136.111 bonds (distance) P-C4' energy: -128.433 flat angles C4'-P-C4' energy: -150.631 flat angles P-C4'-P energy: -124.513 tors. eta vs tors. theta energy: -179.316 Dist. restrs. and SS energy: 56.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -2132.124065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.124065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.313428 (E_RNA) where: Base-Base interactions energy: -1481.698 where: short stacking energy: -652.499 Base-Backbone interact. energy: 3.929 local terms energy: -714.544755 where: bonds (distance) C4'-P energy: -139.588 bonds (distance) P-C4' energy: -143.110 flat angles C4'-P-C4' energy: -155.104 flat angles P-C4'-P energy: -92.591 tors. eta vs tors. theta energy: -184.151 Dist. restrs. and SS energy: 60.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -1971.198326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.198326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.357510 (E_RNA) where: Base-Base interactions energy: -1376.115 where: short stacking energy: -586.101 Base-Backbone interact. energy: -1.474 local terms energy: -649.768283 where: bonds (distance) C4'-P energy: -112.410 bonds (distance) P-C4' energy: -133.348 flat angles C4'-P-C4' energy: -152.028 flat angles P-C4'-P energy: -87.315 tors. eta vs tors. theta energy: -164.668 Dist. restrs. and SS energy: 56.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -1831.045497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.045497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.044508 (E_RNA) where: Base-Base interactions energy: -1267.297 where: short stacking energy: -548.747 Base-Backbone interact. energy: -1.563 local terms energy: -626.184693 where: bonds (distance) C4'-P energy: -104.030 bonds (distance) P-C4' energy: -128.722 flat angles C4'-P-C4' energy: -160.356 flat angles P-C4'-P energy: -71.547 tors. eta vs tors. theta energy: -161.530 Dist. restrs. and SS energy: 63.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -2799.189219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2799.189219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2859.642027 (E_RNA) where: Base-Base interactions energy: -1981.988 where: short stacking energy: -820.625 Base-Backbone interact. energy: -3.136 local terms energy: -874.517690 where: bonds (distance) C4'-P energy: -163.894 bonds (distance) P-C4' energy: -158.344 flat angles C4'-P-C4' energy: -182.321 flat angles P-C4'-P energy: -129.578 tors. eta vs tors. theta energy: -240.381 Dist. restrs. and SS energy: 60.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -2774.514742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2774.514742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2823.162528 (E_RNA) where: Base-Base interactions energy: -1942.569 where: short stacking energy: -830.023 Base-Backbone interact. energy: -3.687 local terms energy: -876.906401 where: bonds (distance) C4'-P energy: -142.655 bonds (distance) P-C4' energy: -156.659 flat angles C4'-P-C4' energy: -195.325 flat angles P-C4'-P energy: -133.160 tors. eta vs tors. theta energy: -249.107 Dist. restrs. and SS energy: 48.648 (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: 1 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -2648.043917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2648.043917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2695.121149 (E_RNA) where: Base-Base interactions energy: -1874.598 where: short stacking energy: -766.729 Base-Backbone interact. energy: -3.173 local terms energy: -817.349754 where: bonds (distance) C4'-P energy: -145.180 bonds (distance) P-C4' energy: -156.948 flat angles C4'-P-C4' energy: -187.036 flat angles P-C4'-P energy: -105.029 tors. eta vs tors. theta energy: -223.156 Dist. restrs. and SS energy: 47.077 (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: 3 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -2577.717089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2577.717089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2624.815715 (E_RNA) where: Base-Base interactions energy: -1818.571 where: short stacking energy: -759.484 Base-Backbone interact. energy: -3.578 local terms energy: -802.667314 where: bonds (distance) C4'-P energy: -149.569 bonds (distance) P-C4' energy: -141.766 flat angles C4'-P-C4' energy: -160.188 flat angles P-C4'-P energy: -114.725 tors. eta vs tors. theta energy: -236.420 Dist. restrs. and SS energy: 47.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -2455.376689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2455.376689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2508.922825 (E_RNA) where: Base-Base interactions energy: -1758.417 where: short stacking energy: -750.882 Base-Backbone interact. energy: -2.956 local terms energy: -747.550195 where: bonds (distance) C4'-P energy: -120.118 bonds (distance) P-C4' energy: -145.462 flat angles C4'-P-C4' energy: -167.516 flat angles P-C4'-P energy: -102.241 tors. eta vs tors. theta energy: -212.214 Dist. restrs. and SS energy: 53.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -2396.910284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2396.910284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2451.348721 (E_RNA) where: Base-Base interactions energy: -1663.293 where: short stacking energy: -721.596 Base-Backbone interact. energy: 0.027 local terms energy: -788.083221 where: bonds (distance) C4'-P energy: -131.937 bonds (distance) P-C4' energy: -141.744 flat angles C4'-P-C4' energy: -166.180 flat angles P-C4'-P energy: -123.662 tors. eta vs tors. theta energy: -224.560 Dist. restrs. and SS energy: 54.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -2241.145701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.145701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2297.701921 (E_RNA) where: Base-Base interactions energy: -1576.788 where: short stacking energy: -678.130 Base-Backbone interact. energy: -2.596 local terms energy: -718.317945 where: bonds (distance) C4'-P energy: -130.695 bonds (distance) P-C4' energy: -133.739 flat angles C4'-P-C4' energy: -157.410 flat angles P-C4'-P energy: -105.021 tors. eta vs tors. theta energy: -191.452 Dist. restrs. and SS energy: 56.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -2071.018194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.018194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.808085 (E_RNA) where: Base-Base interactions energy: -1485.649 where: short stacking energy: -599.417 Base-Backbone interact. energy: -2.121 local terms energy: -637.038020 where: bonds (distance) C4'-P energy: -90.364 bonds (distance) P-C4' energy: -125.598 flat angles C4'-P-C4' energy: -151.588 flat angles P-C4'-P energy: -88.739 tors. eta vs tors. theta energy: -180.748 Dist. restrs. and SS energy: 53.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -2018.191504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.191504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.503153 (E_RNA) where: Base-Base interactions energy: -1414.717 where: short stacking energy: -581.538 Base-Backbone interact. energy: -1.063 local terms energy: -650.723805 where: bonds (distance) C4'-P energy: -114.535 bonds (distance) P-C4' energy: -150.530 flat angles C4'-P-C4' energy: -141.051 flat angles P-C4'-P energy: -77.934 tors. eta vs tors. theta energy: -166.675 Dist. restrs. and SS energy: 48.312 (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: 7 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -1822.352924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.352924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.372851 (E_RNA) where: Base-Base interactions energy: -1315.228 where: short stacking energy: -559.296 Base-Backbone interact. energy: -3.686 local terms energy: -560.459209 where: bonds (distance) C4'-P energy: -111.813 bonds (distance) P-C4' energy: -111.224 flat angles C4'-P-C4' energy: -129.795 flat angles P-C4'-P energy: -69.406 tors. eta vs tors. theta energy: -138.221 Dist. restrs. and SS energy: 57.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -2796.935339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2796.935339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2851.235365 (E_RNA) where: Base-Base interactions energy: -1947.455 where: short stacking energy: -811.653 Base-Backbone interact. energy: -1.102 local terms energy: -902.678174 where: bonds (distance) C4'-P energy: -163.772 bonds (distance) P-C4' energy: -164.291 flat angles C4'-P-C4' energy: -198.017 flat angles P-C4'-P energy: -136.133 tors. eta vs tors. theta energy: -240.464 Dist. restrs. and SS energy: 54.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -2787.770736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2787.770736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2835.446497 (E_RNA) where: Base-Base interactions energy: -1983.735 where: short stacking energy: -814.832 Base-Backbone interact. energy: 0.635 local terms energy: -852.347026 where: bonds (distance) C4'-P energy: -157.802 bonds (distance) P-C4' energy: -155.730 flat angles C4'-P-C4' energy: -176.395 flat angles P-C4'-P energy: -113.394 tors. eta vs tors. theta energy: -249.026 Dist. restrs. and SS energy: 47.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -2695.568080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2695.568080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2741.009029 (E_RNA) where: Base-Base interactions energy: -1890.362 where: short stacking energy: -814.614 Base-Backbone interact. energy: -1.949 local terms energy: -848.698726 where: bonds (distance) C4'-P energy: -155.549 bonds (distance) P-C4' energy: -151.132 flat angles C4'-P-C4' energy: -168.922 flat angles P-C4'-P energy: -131.104 tors. eta vs tors. theta energy: -241.992 Dist. restrs. and SS energy: 45.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -2581.692281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2581.692281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2629.685488 (E_RNA) where: Base-Base interactions energy: -1841.186 where: short stacking energy: -756.940 Base-Backbone interact. energy: -2.931 local terms energy: -785.569265 where: bonds (distance) C4'-P energy: -131.183 bonds (distance) P-C4' energy: -144.991 flat angles C4'-P-C4' energy: -166.767 flat angles P-C4'-P energy: -110.825 tors. eta vs tors. theta energy: -231.803 Dist. restrs. and SS energy: 47.993 (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: 2 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -2482.714474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2482.714474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2540.138992 (E_RNA) where: Base-Base interactions energy: -1739.726 where: short stacking energy: -755.713 Base-Backbone interact. energy: -0.178 local terms energy: -800.235231 where: bonds (distance) C4'-P energy: -139.721 bonds (distance) P-C4' energy: -148.780 flat angles C4'-P-C4' energy: -172.798 flat angles P-C4'-P energy: -110.830 tors. eta vs tors. theta energy: -228.106 Dist. restrs. and SS energy: 57.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -2368.176466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.176466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2428.208324 (E_RNA) where: Base-Base interactions energy: -1682.356 where: short stacking energy: -707.566 Base-Backbone interact. energy: -0.554 local terms energy: -745.298774 where: bonds (distance) C4'-P energy: -134.925 bonds (distance) P-C4' energy: -146.633 flat angles C4'-P-C4' energy: -150.691 flat angles P-C4'-P energy: -97.008 tors. eta vs tors. theta energy: -216.042 Dist. restrs. and SS energy: 60.032 (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: 4 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -2244.992504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.992504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2296.424109 (E_RNA) where: Base-Base interactions energy: -1572.496 where: short stacking energy: -679.276 Base-Backbone interact. energy: -2.892 local terms energy: -721.036108 where: bonds (distance) C4'-P energy: -124.349 bonds (distance) P-C4' energy: -141.321 flat angles C4'-P-C4' energy: -155.856 flat angles P-C4'-P energy: -105.088 tors. eta vs tors. theta energy: -194.423 Dist. restrs. and SS energy: 51.432 (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: 8 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -2106.873292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.873292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.656846 (E_RNA) where: Base-Base interactions energy: -1467.268 where: short stacking energy: -629.900 Base-Backbone interact. energy: -4.948 local terms energy: -691.441348 where: bonds (distance) C4'-P energy: -128.530 bonds (distance) P-C4' energy: -133.914 flat angles C4'-P-C4' energy: -154.761 flat angles P-C4'-P energy: -96.574 tors. eta vs tors. theta energy: -177.663 Dist. restrs. and SS energy: 56.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -2018.746710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.746710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.848151 (E_RNA) where: Base-Base interactions energy: -1410.627 where: short stacking energy: -575.598 Base-Backbone interact. energy: -0.190 local terms energy: -660.031657 where: bonds (distance) C4'-P energy: -110.823 bonds (distance) P-C4' energy: -135.987 flat angles C4'-P-C4' energy: -156.177 flat angles P-C4'-P energy: -83.310 tors. eta vs tors. theta energy: -173.735 Dist. restrs. and SS energy: 52.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -1855.454744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.454744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.636475 (E_RNA) where: Base-Base interactions energy: -1283.492 where: short stacking energy: -534.692 Base-Backbone interact. energy: 3.132 local terms energy: -627.276671 where: bonds (distance) C4'-P energy: -122.431 bonds (distance) P-C4' energy: -121.641 flat angles C4'-P-C4' energy: -133.023 flat angles P-C4'-P energy: -92.674 tors. eta vs tors. theta energy: -157.508 Dist. restrs. and SS energy: 52.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -2839.344836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2839.344836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2892.382717 (E_RNA) where: Base-Base interactions energy: -2003.362 where: short stacking energy: -844.443 Base-Backbone interact. energy: -3.991 local terms energy: -885.029684 where: bonds (distance) C4'-P energy: -152.502 bonds (distance) P-C4' energy: -170.565 flat angles C4'-P-C4' energy: -175.115 flat angles P-C4'-P energy: -134.594 tors. eta vs tors. theta energy: -252.254 Dist. restrs. and SS energy: 53.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -2762.588902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2762.588902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2812.182363 (E_RNA) where: Base-Base interactions energy: -1957.792 where: short stacking energy: -843.542 Base-Backbone interact. energy: -2.653 local terms energy: -851.737603 where: bonds (distance) C4'-P energy: -158.706 bonds (distance) P-C4' energy: -154.386 flat angles C4'-P-C4' energy: -169.410 flat angles P-C4'-P energy: -124.642 tors. eta vs tors. theta energy: -244.593 Dist. restrs. and SS energy: 49.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -2748.426681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2748.426681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2795.828041 (E_RNA) where: Base-Base interactions energy: -1931.248 where: short stacking energy: -817.502 Base-Backbone interact. energy: -1.859 local terms energy: -862.720959 where: bonds (distance) C4'-P energy: -162.469 bonds (distance) P-C4' energy: -155.674 flat angles C4'-P-C4' energy: -165.915 flat angles P-C4'-P energy: -121.056 tors. eta vs tors. theta energy: -257.606 Dist. restrs. and SS energy: 47.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -2577.314868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2577.314868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2619.155548 (E_RNA) where: Base-Base interactions energy: -1829.205 where: short stacking energy: -763.582 Base-Backbone interact. energy: -1.854 local terms energy: -788.096237 where: bonds (distance) C4'-P energy: -142.300 bonds (distance) P-C4' energy: -144.883 flat angles C4'-P-C4' energy: -167.656 flat angles P-C4'-P energy: -107.898 tors. eta vs tors. theta energy: -225.359 Dist. restrs. and SS energy: 41.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -2493.370903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2493.370903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2551.323786 (E_RNA) where: Base-Base interactions energy: -1762.726 where: short stacking energy: -751.890 Base-Backbone interact. energy: -4.885 local terms energy: -783.712555 where: bonds (distance) C4'-P energy: -141.572 bonds (distance) P-C4' energy: -141.747 flat angles C4'-P-C4' energy: -170.233 flat angles P-C4'-P energy: -106.838 tors. eta vs tors. theta energy: -223.324 Dist. restrs. and SS energy: 57.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -2323.340826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2323.340826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2379.026185 (E_RNA) where: Base-Base interactions energy: -1622.744 where: short stacking energy: -694.087 Base-Backbone interact. energy: 3.559 local terms energy: -759.840991 where: bonds (distance) C4'-P energy: -142.778 bonds (distance) P-C4' energy: -150.258 flat angles C4'-P-C4' energy: -161.246 flat angles P-C4'-P energy: -105.273 tors. eta vs tors. theta energy: -200.286 Dist. restrs. and SS energy: 55.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -2246.172964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.172964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.102386 (E_RNA) where: Base-Base interactions energy: -1553.327 where: short stacking energy: -662.654 Base-Backbone interact. energy: 2.247 local terms energy: -747.022125 where: bonds (distance) C4'-P energy: -136.046 bonds (distance) P-C4' energy: -154.861 flat angles C4'-P-C4' energy: -163.136 flat angles P-C4'-P energy: -98.875 tors. eta vs tors. theta energy: -194.104 Dist. restrs. and SS energy: 51.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -2148.488333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.488333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.368868 (E_RNA) where: Base-Base interactions energy: -1504.329 where: short stacking energy: -615.621 Base-Backbone interact. energy: 3.466 local terms energy: -696.505925 where: bonds (distance) C4'-P energy: -132.058 bonds (distance) P-C4' energy: -144.949 flat angles C4'-P-C4' energy: -144.950 flat angles P-C4'-P energy: -95.628 tors. eta vs tors. theta energy: -178.921 Dist. restrs. and SS energy: 48.881 (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: 10 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -2084.759949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.759949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.953919 (E_RNA) where: Base-Base interactions energy: -1458.120 where: short stacking energy: -599.484 Base-Backbone interact. energy: -3.208 local terms energy: -682.626432 where: bonds (distance) C4'-P energy: -112.445 bonds (distance) P-C4' energy: -149.120 flat angles C4'-P-C4' energy: -150.182 flat angles P-C4'-P energy: -85.951 tors. eta vs tors. theta energy: -184.929 Dist. restrs. and SS energy: 59.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -1839.334112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.334112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.551637 (E_RNA) where: Base-Base interactions energy: -1287.120 where: short stacking energy: -504.812 Base-Backbone interact. energy: -3.189 local terms energy: -602.242312 where: bonds (distance) C4'-P energy: -97.796 bonds (distance) P-C4' energy: -129.770 flat angles C4'-P-C4' energy: -141.190 flat angles P-C4'-P energy: -79.106 tors. eta vs tors. theta energy: -154.380 Dist. restrs. and SS energy: 53.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -2795.307823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2795.307823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2848.617135 (E_RNA) where: Base-Base interactions energy: -1957.029 where: short stacking energy: -819.587 Base-Backbone interact. energy: -1.773 local terms energy: -889.814860 where: bonds (distance) C4'-P energy: -164.248 bonds (distance) P-C4' energy: -175.398 flat angles C4'-P-C4' energy: -180.980 flat angles P-C4'-P energy: -114.072 tors. eta vs tors. theta energy: -255.116 Dist. restrs. and SS energy: 53.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -2781.150707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2781.150707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2829.393151 (E_RNA) where: Base-Base interactions energy: -1949.646 where: short stacking energy: -843.192 Base-Backbone interact. energy: -0.441 local terms energy: -879.305392 where: bonds (distance) C4'-P energy: -147.889 bonds (distance) P-C4' energy: -155.577 flat angles C4'-P-C4' energy: -190.005 flat angles P-C4'-P energy: -130.060 tors. eta vs tors. theta energy: -255.774 Dist. restrs. and SS energy: 48.242 (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: 3 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -2717.314718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2717.314718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2767.098843 (E_RNA) where: Base-Base interactions energy: -1919.981 where: short stacking energy: -836.177 Base-Backbone interact. energy: 1.772 local terms energy: -848.889971 where: bonds (distance) C4'-P energy: -134.412 bonds (distance) P-C4' energy: -157.803 flat angles C4'-P-C4' energy: -178.955 flat angles P-C4'-P energy: -121.266 tors. eta vs tors. theta energy: -256.453 Dist. restrs. and SS energy: 49.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -2540.373055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2540.373055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2591.814637 (E_RNA) where: Base-Base interactions energy: -1786.029 where: short stacking energy: -745.074 Base-Backbone interact. energy: 0.315 local terms energy: -806.100626 where: bonds (distance) C4'-P energy: -128.220 bonds (distance) P-C4' energy: -160.032 flat angles C4'-P-C4' energy: -176.572 flat angles P-C4'-P energy: -108.260 tors. eta vs tors. theta energy: -233.016 Dist. restrs. and SS energy: 51.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -2456.825232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.825232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2501.940365 (E_RNA) where: Base-Base interactions energy: -1728.267 where: short stacking energy: -748.326 Base-Backbone interact. energy: -2.177 local terms energy: -771.496901 where: bonds (distance) C4'-P energy: -136.557 bonds (distance) P-C4' energy: -137.955 flat angles C4'-P-C4' energy: -169.861 flat angles P-C4'-P energy: -107.064 tors. eta vs tors. theta energy: -220.060 Dist. restrs. and SS energy: 45.115 (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: 9 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -2362.278851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2362.278851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.195554 (E_RNA) where: Base-Base interactions energy: -1669.493 where: short stacking energy: -697.514 Base-Backbone interact. energy: -0.825 local terms energy: -739.877673 where: bonds (distance) C4'-P energy: -132.118 bonds (distance) P-C4' energy: -133.666 flat angles C4'-P-C4' energy: -162.067 flat angles P-C4'-P energy: -102.170 tors. eta vs tors. theta energy: -209.857 Dist. restrs. and SS energy: 47.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -2191.854123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.854123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.808641 (E_RNA) where: Base-Base interactions energy: -1530.956 where: short stacking energy: -640.986 Base-Backbone interact. energy: -3.107 local terms energy: -714.745831 where: bonds (distance) C4'-P energy: -153.947 bonds (distance) P-C4' energy: -128.761 flat angles C4'-P-C4' energy: -140.578 flat angles P-C4'-P energy: -114.070 tors. eta vs tors. theta energy: -177.389 Dist. restrs. and SS energy: 56.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -2182.329297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.329297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.380931 (E_RNA) where: Base-Base interactions energy: -1538.308 where: short stacking energy: -667.840 Base-Backbone interact. energy: -3.735 local terms energy: -695.337716 where: bonds (distance) C4'-P energy: -111.216 bonds (distance) P-C4' energy: -134.018 flat angles C4'-P-C4' energy: -151.349 flat angles P-C4'-P energy: -97.726 tors. eta vs tors. theta energy: -201.029 Dist. restrs. and SS energy: 55.052 (S_DIST_RNA) chem. 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: -2034.867365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.867365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.477120 (E_RNA) where: Base-Base interactions energy: -1439.733 where: short stacking energy: -606.364 Base-Backbone interact. energy: 0.707 local terms energy: -660.451532 where: bonds (distance) C4'-P energy: -125.392 bonds (distance) P-C4' energy: -123.784 flat angles C4'-P-C4' energy: -162.829 flat angles P-C4'-P energy: -79.395 tors. eta vs tors. theta energy: -169.052 Dist. restrs. and SS energy: 64.610 (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: 7 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -1870.970811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.970811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.907925 (E_RNA) where: Base-Base interactions energy: -1315.429 where: short stacking energy: -559.308 Base-Backbone interact. energy: 1.912 local terms energy: -631.390561 where: bonds (distance) C4'-P energy: -130.587 bonds (distance) P-C4' energy: -126.748 flat angles C4'-P-C4' energy: -144.021 flat angles P-C4'-P energy: -91.411 tors. eta vs tors. theta energy: -138.623 Dist. restrs. and SS energy: 73.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -2841.935243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2841.935243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2900.139543 (E_RNA) where: Base-Base interactions energy: -2011.534 where: short stacking energy: -849.738 Base-Backbone interact. energy: 3.901 local terms energy: -892.506169 where: bonds (distance) C4'-P energy: -154.365 bonds (distance) P-C4' energy: -158.801 flat angles C4'-P-C4' energy: -183.150 flat angles P-C4'-P energy: -143.226 tors. eta vs tors. theta energy: -252.964 Dist. restrs. and SS energy: 58.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -2760.198177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2760.198177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2806.239952 (E_RNA) where: Base-Base interactions energy: -1940.315 where: short stacking energy: -797.044 Base-Backbone interact. energy: 1.133 local terms energy: -867.057676 where: bonds (distance) C4'-P energy: -145.537 bonds (distance) P-C4' energy: -151.912 flat angles C4'-P-C4' energy: -188.482 flat angles P-C4'-P energy: -130.480 tors. eta vs tors. theta energy: -250.647 Dist. restrs. and SS energy: 46.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -2691.308410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2691.308410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2740.676565 (E_RNA) where: Base-Base interactions energy: -1896.131 where: short stacking energy: -826.450 Base-Backbone interact. energy: -1.234 local terms energy: -843.311756 where: bonds (distance) C4'-P energy: -145.186 bonds (distance) P-C4' energy: -154.299 flat angles C4'-P-C4' energy: -179.897 flat angles P-C4'-P energy: -102.384 tors. eta vs tors. theta energy: -261.546 Dist. restrs. and SS energy: 49.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -2519.184563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2519.184563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2565.928120 (E_RNA) where: Base-Base interactions energy: -1757.053 where: short stacking energy: -733.710 Base-Backbone interact. energy: -4.404 local terms energy: -804.471705 where: bonds (distance) C4'-P energy: -135.998 bonds (distance) P-C4' energy: -156.301 flat angles C4'-P-C4' energy: -175.254 flat angles P-C4'-P energy: -110.029 tors. eta vs tors. theta energy: -226.889 Dist. restrs. and SS energy: 46.744 (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: 1 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -2451.394156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2451.394156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2503.438083 (E_RNA) where: Base-Base interactions energy: -1735.967 where: short stacking energy: -729.207 Base-Backbone interact. energy: -2.360 local terms energy: -765.111301 where: bonds (distance) C4'-P energy: -130.372 bonds (distance) P-C4' energy: -145.661 flat angles C4'-P-C4' energy: -164.448 flat angles P-C4'-P energy: -99.145 tors. eta vs tors. theta energy: -225.485 Dist. restrs. and SS energy: 52.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -2350.484502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2350.484502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2402.222486 (E_RNA) where: Base-Base interactions energy: -1647.501 where: short stacking energy: -712.777 Base-Backbone interact. energy: 2.138 local terms energy: -756.859711 where: bonds (distance) C4'-P energy: -133.664 bonds (distance) P-C4' energy: -152.936 flat angles C4'-P-C4' energy: -162.815 flat angles P-C4'-P energy: -108.926 tors. eta vs tors. theta energy: -198.519 Dist. restrs. and SS energy: 51.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -2176.382188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.382188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.877130 (E_RNA) where: Base-Base interactions energy: -1541.048 where: short stacking energy: -612.388 Base-Backbone interact. energy: 2.939 local terms energy: -692.767741 where: bonds (distance) C4'-P energy: -127.638 bonds (distance) P-C4' energy: -131.825 flat angles C4'-P-C4' energy: -159.379 flat angles P-C4'-P energy: -98.904 tors. eta vs tors. theta energy: -175.021 Dist. restrs. and SS energy: 54.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -2134.405206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.405206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.387145 (E_RNA) where: Base-Base interactions energy: -1477.444 where: short stacking energy: -630.376 Base-Backbone interact. energy: 1.740 local terms energy: -708.682980 where: bonds (distance) C4'-P energy: -121.985 bonds (distance) P-C4' energy: -136.312 flat angles C4'-P-C4' energy: -158.402 flat angles P-C4'-P energy: -95.933 tors. eta vs tors. theta energy: -196.051 Dist. restrs. and SS energy: 49.982 (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: 113 Temperature: 1.300000 Total energy: -1972.154368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.154368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.101456 (E_RNA) where: Base-Base interactions energy: -1359.523 where: short stacking energy: -580.117 Base-Backbone interact. energy: 0.569 local terms energy: -683.148334 where: bonds (distance) C4'-P energy: -130.944 bonds (distance) P-C4' energy: -129.606 flat angles C4'-P-C4' energy: -149.425 flat angles P-C4'-P energy: -98.264 tors. eta vs tors. theta energy: -174.910 Dist. restrs. and SS energy: 69.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -1911.828464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.828464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.205103 (E_RNA) where: Base-Base interactions energy: -1340.308 where: short stacking energy: -568.250 Base-Backbone interact. energy: 7.498 local terms energy: -637.395327 where: bonds (distance) C4'-P energy: -129.482 bonds (distance) P-C4' energy: -130.008 flat angles C4'-P-C4' energy: -114.276 flat angles P-C4'-P energy: -100.392 tors. eta vs tors. theta energy: -163.238 Dist. restrs. and SS energy: 58.377 (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: 6 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -2861.099753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2861.099753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2910.997309 (E_RNA) where: Base-Base interactions energy: -2025.858 where: short stacking energy: -850.170 Base-Backbone interact. energy: -3.920 local terms energy: -881.219418 where: bonds (distance) C4'-P energy: -159.310 bonds (distance) P-C4' energy: -159.680 flat angles C4'-P-C4' energy: -187.559 flat angles P-C4'-P energy: -113.583 tors. eta vs tors. theta energy: -261.087 Dist. restrs. and SS energy: 49.898 (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: 5 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -2735.714434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2735.714434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2785.191809 (E_RNA) where: Base-Base interactions energy: -1917.066 where: short stacking energy: -791.215 Base-Backbone interact. energy: -2.578 local terms energy: -865.547912 where: bonds (distance) C4'-P energy: -144.621 bonds (distance) P-C4' energy: -166.547 flat angles C4'-P-C4' energy: -180.765 flat angles P-C4'-P energy: -128.264 tors. eta vs tors. theta energy: -245.352 Dist. restrs. and SS energy: 49.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -2681.105299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2681.105299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2728.269101 (E_RNA) where: Base-Base interactions energy: -1893.297 where: short stacking energy: -820.471 Base-Backbone interact. energy: -0.264 local terms energy: -834.707311 where: bonds (distance) C4'-P energy: -139.042 bonds (distance) P-C4' energy: -161.366 flat angles C4'-P-C4' energy: -168.276 flat angles P-C4'-P energy: -101.123 tors. eta vs tors. theta energy: -264.901 Dist. restrs. and SS energy: 47.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -2522.668549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2522.668549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2567.298261 (E_RNA) where: Base-Base interactions energy: -1767.398 where: short stacking energy: -744.314 Base-Backbone interact. energy: -1.232 local terms energy: -798.668518 where: bonds (distance) C4'-P energy: -134.704 bonds (distance) P-C4' energy: -147.920 flat angles C4'-P-C4' energy: -170.518 flat angles P-C4'-P energy: -109.844 tors. eta vs tors. theta energy: -235.682 Dist. restrs. and SS energy: 44.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -2494.995694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2494.995694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2545.069497 (E_RNA) where: Base-Base interactions energy: -1796.801 where: short stacking energy: -761.231 Base-Backbone interact. energy: 4.228 local terms energy: -752.496065 where: bonds (distance) C4'-P energy: -117.831 bonds (distance) P-C4' energy: -126.968 flat angles C4'-P-C4' energy: -177.803 flat angles P-C4'-P energy: -106.122 tors. eta vs tors. theta energy: -223.772 Dist. restrs. and SS energy: 50.074 (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: 9 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -2355.715405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2355.715405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2408.265886 (E_RNA) where: Base-Base interactions energy: -1659.413 where: short stacking energy: -706.394 Base-Backbone interact. energy: -0.428 local terms energy: -748.425070 where: bonds (distance) C4'-P energy: -119.244 bonds (distance) P-C4' energy: -143.621 flat angles C4'-P-C4' energy: -155.829 flat angles P-C4'-P energy: -119.133 tors. eta vs tors. theta energy: -210.598 Dist. restrs. and SS energy: 52.550 (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: 8 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -2223.119822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.119822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.812587 (E_RNA) where: Base-Base interactions energy: -1549.056 where: short stacking energy: -669.230 Base-Backbone interact. energy: 1.381 local terms energy: -728.138074 where: bonds (distance) C4'-P energy: -130.598 bonds (distance) P-C4' energy: -142.589 flat angles C4'-P-C4' energy: -162.189 flat angles P-C4'-P energy: -91.328 tors. eta vs tors. theta energy: -201.434 Dist. restrs. and SS energy: 52.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -2199.135633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.135633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.156385 (E_RNA) where: Base-Base interactions energy: -1572.873 where: short stacking energy: -660.293 Base-Backbone interact. energy: -1.813 local terms energy: -678.469884 where: bonds (distance) C4'-P energy: -133.226 bonds (distance) P-C4' energy: -119.635 flat angles C4'-P-C4' energy: -147.734 flat angles P-C4'-P energy: -87.696 tors. eta vs tors. theta energy: -190.179 Dist. restrs. and SS energy: 54.021 (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: 7 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -2052.103965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.103965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.488992 (E_RNA) where: Base-Base interactions energy: -1416.624 where: short stacking energy: -586.521 Base-Backbone interact. energy: -2.432 local terms energy: -686.432842 where: bonds (distance) C4'-P energy: -137.773 bonds (distance) P-C4' energy: -122.882 flat angles C4'-P-C4' energy: -150.190 flat angles P-C4'-P energy: -99.718 tors. eta vs tors. theta energy: -175.870 Dist. restrs. and SS energy: 53.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -1921.266464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.266464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.151309 (E_RNA) where: Base-Base interactions energy: -1364.108 where: short stacking energy: -559.511 Base-Backbone interact. energy: 3.526 local terms energy: -623.568772 where: bonds (distance) C4'-P energy: -134.451 bonds (distance) P-C4' energy: -121.138 flat angles C4'-P-C4' energy: -129.817 flat angles P-C4'-P energy: -84.930 tors. eta vs tors. theta energy: -153.233 Dist. restrs. and SS energy: 62.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -2856.244221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2856.244221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2908.113589 (E_RNA) where: Base-Base interactions energy: -2020.115 where: short stacking energy: -819.816 Base-Backbone interact. energy: -2.551 local terms energy: -885.447325 where: bonds (distance) C4'-P energy: -166.834 bonds (distance) P-C4' energy: -165.062 flat angles C4'-P-C4' energy: -181.582 flat angles P-C4'-P energy: -125.456 tors. eta vs tors. theta energy: -246.513 Dist. restrs. and SS energy: 51.869 (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: 115 Temperature: 0.950000 Total energy: -2798.688287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2798.688287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2848.281106 (E_RNA) where: Base-Base interactions energy: -1951.945 where: short stacking energy: -828.242 Base-Backbone interact. energy: -4.068 local terms energy: -892.267641 where: bonds (distance) C4'-P energy: -153.704 bonds (distance) P-C4' energy: -175.948 flat angles C4'-P-C4' energy: -189.664 flat angles P-C4'-P energy: -126.365 tors. eta vs tors. theta energy: -246.586 Dist. restrs. and SS energy: 49.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -2740.633939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2740.633939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2789.262268 (E_RNA) where: Base-Base interactions energy: -1918.779 where: short stacking energy: -826.784 Base-Backbone interact. energy: 0.866 local terms energy: -871.349175 where: bonds (distance) C4'-P energy: -138.834 bonds (distance) P-C4' energy: -163.914 flat angles C4'-P-C4' energy: -188.102 flat angles P-C4'-P energy: -114.759 tors. eta vs tors. theta energy: -265.741 Dist. restrs. and SS energy: 48.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -2516.441720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2516.441720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2567.075535 (E_RNA) where: Base-Base interactions energy: -1801.499 where: short stacking energy: -758.035 Base-Backbone interact. energy: -0.251 local terms energy: -765.325269 where: bonds (distance) C4'-P energy: -132.533 bonds (distance) P-C4' energy: -142.279 flat angles C4'-P-C4' energy: -161.024 flat angles P-C4'-P energy: -108.256 tors. eta vs tors. theta energy: -221.233 Dist. restrs. and SS energy: 50.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -2498.967870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2498.967870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2543.996337 (E_RNA) where: Base-Base interactions energy: -1748.376 where: short stacking energy: -761.249 Base-Backbone interact. energy: -1.370 local terms energy: -794.251020 where: bonds (distance) C4'-P energy: -122.888 bonds (distance) P-C4' energy: -151.915 flat angles C4'-P-C4' energy: -177.821 flat angles P-C4'-P energy: -103.872 tors. eta vs tors. theta energy: -237.756 Dist. restrs. and SS energy: 45.028 (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: 115 Temperature: 1.150000 Total energy: -2346.618038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2346.618038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2401.875232 (E_RNA) where: Base-Base interactions energy: -1657.771 where: short stacking energy: -690.422 Base-Backbone interact. energy: -2.020 local terms energy: -742.085013 where: bonds (distance) C4'-P energy: -114.349 bonds (distance) P-C4' energy: -122.652 flat angles C4'-P-C4' energy: -168.956 flat angles P-C4'-P energy: -122.028 tors. eta vs tors. theta energy: -214.100 Dist. restrs. and SS energy: 55.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -2278.508470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.508470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2331.173326 (E_RNA) where: Base-Base interactions energy: -1610.162 where: short stacking energy: -694.085 Base-Backbone interact. energy: 0.259 local terms energy: -721.270779 where: bonds (distance) C4'-P energy: -129.005 bonds (distance) P-C4' energy: -133.600 flat angles C4'-P-C4' energy: -152.498 flat angles P-C4'-P energy: -106.705 tors. eta vs tors. theta energy: -199.464 Dist. restrs. and SS energy: 52.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -2088.578181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.578181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.422725 (E_RNA) where: Base-Base interactions energy: -1462.886 where: short stacking energy: -606.812 Base-Backbone interact. energy: 3.144 local terms energy: -682.680695 where: bonds (distance) C4'-P energy: -119.814 bonds (distance) P-C4' energy: -146.314 flat angles C4'-P-C4' energy: -153.122 flat angles P-C4'-P energy: -97.238 tors. eta vs tors. theta energy: -166.192 Dist. restrs. and SS energy: 53.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -1988.791463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.791463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.572948 (E_RNA) where: Base-Base interactions energy: -1399.886 where: short stacking energy: -579.240 Base-Backbone interact. energy: 2.012 local terms energy: -652.698687 where: bonds (distance) C4'-P energy: -116.870 bonds (distance) P-C4' energy: -118.665 flat angles C4'-P-C4' energy: -147.055 flat angles P-C4'-P energy: -86.212 tors. eta vs tors. theta energy: -183.898 Dist. restrs. and SS energy: 61.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -1849.698200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.698200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.612405 (E_RNA) where: Base-Base interactions energy: -1309.944 where: short stacking energy: -556.706 Base-Backbone interact. energy: -1.353 local terms energy: -590.315253 where: bonds (distance) C4'-P energy: -120.099 bonds (distance) P-C4' energy: -111.303 flat angles C4'-P-C4' energy: -131.689 flat angles P-C4'-P energy: -79.204 tors. eta vs tors. theta energy: -148.019 Dist. restrs. and SS energy: 51.914 (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: 5 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -2847.440102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2847.440102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2893.837822 (E_RNA) where: Base-Base interactions energy: -2004.573 where: short stacking energy: -865.134 Base-Backbone interact. energy: -1.937 local terms energy: -887.327758 where: bonds (distance) C4'-P energy: -154.134 bonds (distance) P-C4' energy: -166.628 flat angles C4'-P-C4' energy: -167.285 flat angles P-C4'-P energy: -133.491 tors. eta vs tors. theta energy: -265.790 Dist. restrs. and SS energy: 46.398 (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: 6 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -2756.451319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2756.451319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2811.891177 (E_RNA) where: Base-Base interactions energy: -1994.645 where: short stacking energy: -823.255 Base-Backbone interact. energy: -3.442 local terms energy: -813.803710 where: bonds (distance) C4'-P energy: -137.833 bonds (distance) P-C4' energy: -141.172 flat angles C4'-P-C4' energy: -178.465 flat angles P-C4'-P energy: -112.903 tors. eta vs tors. theta energy: -243.431 Dist. restrs. and SS energy: 55.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -2729.782412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2729.782412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2778.798137 (E_RNA) where: Base-Base interactions energy: -1907.791 where: short stacking energy: -804.521 Base-Backbone interact. energy: -3.166 local terms energy: -867.841470 where: bonds (distance) C4'-P energy: -169.284 bonds (distance) P-C4' energy: -152.859 flat angles C4'-P-C4' energy: -181.840 flat angles P-C4'-P energy: -116.018 tors. eta vs tors. theta energy: -247.841 Dist. restrs. and SS energy: 49.016 (S_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: 116 Temperature: 1.050000 Total energy: -2522.941999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2522.941999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2570.457848 (E_RNA) where: Base-Base interactions energy: -1753.633 where: short stacking energy: -759.317 Base-Backbone interact. energy: 2.013 local terms energy: -818.837843 where: bonds (distance) C4'-P energy: -149.520 bonds (distance) P-C4' energy: -146.417 flat angles C4'-P-C4' energy: -181.710 flat angles P-C4'-P energy: -120.402 tors. eta vs tors. theta energy: -220.789 Dist. restrs. and SS energy: 47.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -2481.695122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2481.695122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2525.610553 (E_RNA) where: Base-Base interactions energy: -1741.902 where: short stacking energy: -763.294 Base-Backbone interact. energy: -1.668 local terms energy: -782.040360 where: bonds (distance) C4'-P energy: -116.176 bonds (distance) P-C4' energy: -147.250 flat angles C4'-P-C4' energy: -164.490 flat angles P-C4'-P energy: -113.238 tors. eta vs tors. theta energy: -240.886 Dist. restrs. and SS energy: 43.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -2355.275137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2355.275137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2403.024084 (E_RNA) where: Base-Base interactions energy: -1689.830 where: short stacking energy: -729.434 Base-Backbone interact. energy: -2.401 local terms energy: -710.792966 where: bonds (distance) C4'-P energy: -104.360 bonds (distance) P-C4' energy: -120.368 flat angles C4'-P-C4' energy: -157.519 flat angles P-C4'-P energy: -105.828 tors. eta vs tors. theta energy: -222.718 Dist. restrs. and SS energy: 47.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -2276.675987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.675987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2334.567751 (E_RNA) where: Base-Base interactions energy: -1553.274 where: short stacking energy: -665.133 Base-Backbone interact. energy: -3.208 local terms energy: -778.085653 where: bonds (distance) C4'-P energy: -148.144 bonds (distance) P-C4' energy: -152.568 flat angles C4'-P-C4' energy: -171.003 flat angles P-C4'-P energy: -99.294 tors. eta vs tors. theta energy: -207.077 Dist. restrs. and SS energy: 57.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -2149.263625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.263625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.201855 (E_RNA) where: Base-Base interactions energy: -1515.694 where: short stacking energy: -610.840 Base-Backbone interact. energy: 3.603 local terms energy: -693.111116 where: bonds (distance) C4'-P energy: -107.477 bonds (distance) P-C4' energy: -126.444 flat angles C4'-P-C4' energy: -151.591 flat angles P-C4'-P energy: -110.807 tors. eta vs tors. theta energy: -196.793 Dist. restrs. and SS energy: 55.938 (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: 7 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -1947.028936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.028936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.531165 (E_RNA) where: Base-Base interactions energy: -1385.530 where: short stacking energy: -571.378 Base-Backbone interact. energy: -0.172 local terms energy: -620.829777 where: bonds (distance) C4'-P energy: -122.690 bonds (distance) P-C4' energy: -129.046 flat angles C4'-P-C4' energy: -140.663 flat angles P-C4'-P energy: -89.539 tors. eta vs tors. theta energy: -138.891 Dist. restrs. and SS energy: 59.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -1913.246697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.246697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.546859 (E_RNA) where: Base-Base interactions energy: -1327.428 where: short stacking energy: -542.216 Base-Backbone interact. energy: -1.567 local terms energy: -632.551537 where: bonds (distance) C4'-P energy: -95.487 bonds (distance) P-C4' energy: -115.576 flat angles C4'-P-C4' energy: -155.880 flat angles P-C4'-P energy: -99.103 tors. eta vs tors. theta energy: -166.505 Dist. restrs. and SS energy: 48.300 (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: 5 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -2888.197658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2888.197658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2938.519206 (E_RNA) where: Base-Base interactions energy: -2017.253 where: short stacking energy: -865.800 Base-Backbone interact. energy: -2.017 local terms energy: -919.249024 where: bonds (distance) C4'-P energy: -156.451 bonds (distance) P-C4' energy: -170.711 flat angles C4'-P-C4' energy: -182.901 flat angles P-C4'-P energy: -134.824 tors. eta vs tors. theta energy: -274.362 Dist. restrs. and SS energy: 50.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -2785.683922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2785.683922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2841.697629 (E_RNA) where: Base-Base interactions energy: -1979.445 where: short stacking energy: -823.588 Base-Backbone interact. energy: -3.355 local terms energy: -858.898132 where: bonds (distance) C4'-P energy: -161.709 bonds (distance) P-C4' energy: -163.871 flat angles C4'-P-C4' energy: -172.278 flat angles P-C4'-P energy: -114.417 tors. eta vs tors. theta energy: -246.624 Dist. restrs. and SS energy: 56.014 (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: 117 Temperature: 1.000000 Total energy: -2701.084732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2701.084732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2749.940720 (E_RNA) where: Base-Base interactions energy: -1922.738 where: short stacking energy: -820.437 Base-Backbone interact. energy: -1.348 local terms energy: -825.855117 where: bonds (distance) C4'-P energy: -139.362 bonds (distance) P-C4' energy: -140.340 flat angles C4'-P-C4' energy: -182.910 flat angles P-C4'-P energy: -111.658 tors. eta vs tors. theta energy: -251.585 Dist. restrs. and SS energy: 48.856 (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: 1 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -2519.622511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2519.622511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2567.515872 (E_RNA) where: Base-Base interactions energy: -1768.030 where: short stacking energy: -757.719 Base-Backbone interact. energy: -2.662 local terms energy: -796.823985 where: bonds (distance) C4'-P energy: -139.979 bonds (distance) P-C4' energy: -144.167 flat angles C4'-P-C4' energy: -175.457 flat angles P-C4'-P energy: -107.442 tors. eta vs tors. theta energy: -229.780 Dist. restrs. and SS energy: 47.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -2465.026579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2465.026579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2513.834775 (E_RNA) where: Base-Base interactions energy: -1734.897 where: short stacking energy: -735.172 Base-Backbone interact. energy: -3.655 local terms energy: -775.282160 where: bonds (distance) C4'-P energy: -136.458 bonds (distance) P-C4' energy: -143.301 flat angles C4'-P-C4' energy: -160.470 flat angles P-C4'-P energy: -106.681 tors. eta vs tors. theta energy: -228.372 Dist. restrs. and SS energy: 48.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -2346.467503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2346.467503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2402.104327 (E_RNA) where: Base-Base interactions energy: -1664.363 where: short stacking energy: -686.651 Base-Backbone interact. energy: -1.608 local terms energy: -736.133412 where: bonds (distance) C4'-P energy: -139.309 bonds (distance) P-C4' energy: -160.088 flat angles C4'-P-C4' energy: -145.320 flat angles P-C4'-P energy: -82.672 tors. eta vs tors. theta energy: -208.744 Dist. restrs. and SS energy: 55.637 (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: 8 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -2269.543852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.543852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.558201 (E_RNA) where: Base-Base interactions energy: -1598.268 where: short stacking energy: -664.162 Base-Backbone interact. energy: -1.659 local terms energy: -722.630457 where: bonds (distance) C4'-P energy: -121.911 bonds (distance) P-C4' energy: -154.659 flat angles C4'-P-C4' energy: -162.590 flat angles P-C4'-P energy: -88.927 tors. eta vs tors. theta energy: -194.543 Dist. restrs. and SS energy: 53.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -2149.765907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.765907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.515065 (E_RNA) where: Base-Base interactions energy: -1515.389 where: short stacking energy: -627.628 Base-Backbone interact. energy: 2.544 local terms energy: -691.669923 where: bonds (distance) C4'-P energy: -115.582 bonds (distance) P-C4' energy: -131.103 flat angles C4'-P-C4' energy: -143.879 flat angles P-C4'-P energy: -101.563 tors. eta vs tors. theta energy: -199.542 Dist. restrs. and SS energy: 54.749 (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: 7 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -1995.733075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.733075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.959377 (E_RNA) where: Base-Base interactions energy: -1408.876 where: short stacking energy: -567.499 Base-Backbone interact. energy: -2.735 local terms energy: -644.348871 where: bonds (distance) C4'-P energy: -134.539 bonds (distance) P-C4' energy: -117.108 flat angles C4'-P-C4' energy: -150.929 flat angles P-C4'-P energy: -80.037 tors. eta vs tors. theta energy: -161.736 Dist. restrs. and SS energy: 60.226 (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: 117 Temperature: 1.350000 Total energy: -1875.005153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.005153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.508224 (E_RNA) where: Base-Base interactions energy: -1343.065 where: short stacking energy: -570.908 Base-Backbone interact. energy: 5.635 local terms energy: -591.078544 where: bonds (distance) C4'-P energy: -124.416 bonds (distance) P-C4' energy: -114.316 flat angles C4'-P-C4' energy: -138.766 flat angles P-C4'-P energy: -64.738 tors. eta vs tors. theta energy: -148.843 Dist. restrs. and SS energy: 53.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -2871.084781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2871.084781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2919.363172 (E_RNA) where: Base-Base interactions energy: -2034.518 where: short stacking energy: -877.877 Base-Backbone interact. energy: -2.370 local terms energy: -882.474754 where: bonds (distance) C4'-P energy: -137.018 bonds (distance) P-C4' energy: -159.442 flat angles C4'-P-C4' energy: -185.141 flat angles P-C4'-P energy: -127.093 tors. eta vs tors. theta energy: -273.780 Dist. restrs. and SS energy: 48.278 (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: 118 Temperature: 0.950000 Total energy: -2777.983509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2777.983509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2836.597591 (E_RNA) where: Base-Base interactions energy: -1972.543 where: short stacking energy: -817.104 Base-Backbone interact. energy: -2.954 local terms energy: -861.100741 where: bonds (distance) C4'-P energy: -163.158 bonds (distance) P-C4' energy: -171.155 flat angles C4'-P-C4' energy: -167.890 flat angles P-C4'-P energy: -121.548 tors. eta vs tors. theta energy: -237.350 Dist. restrs. and SS energy: 58.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -2705.935168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2705.935168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2752.864179 (E_RNA) where: Base-Base interactions energy: -1918.104 where: short stacking energy: -805.389 Base-Backbone interact. energy: -1.860 local terms energy: -832.899608 where: bonds (distance) C4'-P energy: -154.599 bonds (distance) P-C4' energy: -141.483 flat angles C4'-P-C4' energy: -182.942 flat angles P-C4'-P energy: -115.629 tors. eta vs tors. theta energy: -238.247 Dist. restrs. and SS energy: 46.929 (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: 1 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -2526.828832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2526.828832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2571.778110 (E_RNA) where: Base-Base interactions energy: -1793.006 where: short stacking energy: -749.487 Base-Backbone interact. energy: -0.957 local terms energy: -777.815134 where: bonds (distance) C4'-P energy: -131.694 bonds (distance) P-C4' energy: -143.227 flat angles C4'-P-C4' energy: -175.539 flat angles P-C4'-P energy: -109.307 tors. eta vs tors. theta energy: -218.048 Dist. restrs. and SS energy: 44.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -2461.261579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2461.261579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2502.591872 (E_RNA) where: Base-Base interactions energy: -1740.185 where: short stacking energy: -731.541 Base-Backbone interact. energy: -1.202 local terms energy: -761.205667 where: bonds (distance) C4'-P energy: -147.605 bonds (distance) P-C4' energy: -121.445 flat angles C4'-P-C4' energy: -173.278 flat angles P-C4'-P energy: -90.201 tors. eta vs tors. theta energy: -228.677 Dist. restrs. and SS energy: 41.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -2329.985965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.985965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2385.479286 (E_RNA) where: Base-Base interactions energy: -1658.625 where: short stacking energy: -723.874 Base-Backbone interact. energy: -1.579 local terms energy: -725.276059 where: bonds (distance) C4'-P energy: -119.008 bonds (distance) P-C4' energy: -140.458 flat angles C4'-P-C4' energy: -160.212 flat angles P-C4'-P energy: -97.064 tors. eta vs tors. theta energy: -208.534 Dist. restrs. and SS energy: 55.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -2251.139146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.139146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.724366 (E_RNA) where: Base-Base interactions energy: -1567.791 where: short stacking energy: -645.686 Base-Backbone interact. energy: 0.502 local terms energy: -732.435215 where: bonds (distance) C4'-P energy: -136.995 bonds (distance) P-C4' energy: -134.967 flat angles C4'-P-C4' energy: -164.830 flat angles P-C4'-P energy: -96.459 tors. eta vs tors. theta energy: -199.184 Dist. restrs. and SS energy: 48.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -2156.374473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.374473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.524074 (E_RNA) where: Base-Base interactions energy: -1490.554 where: short stacking energy: -616.947 Base-Backbone interact. energy: 3.779 local terms energy: -726.748935 where: bonds (distance) C4'-P energy: -137.041 bonds (distance) P-C4' energy: -132.018 flat angles C4'-P-C4' energy: -155.291 flat angles P-C4'-P energy: -99.472 tors. eta vs tors. theta energy: -202.927 Dist. restrs. and SS energy: 57.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -1906.124565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.124565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.213005 (E_RNA) where: Base-Base interactions energy: -1339.037 where: short stacking energy: -560.709 Base-Backbone interact. energy: -0.109 local terms energy: -631.067016 where: bonds (distance) C4'-P energy: -126.206 bonds (distance) P-C4' energy: -109.682 flat angles C4'-P-C4' energy: -135.755 flat angles P-C4'-P energy: -78.414 tors. eta vs tors. theta energy: -181.010 Dist. restrs. and SS energy: 64.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -1850.965395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.965395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.311102 (E_RNA) where: Base-Base interactions energy: -1312.183 where: short stacking energy: -539.870 Base-Backbone interact. energy: -0.030 local terms energy: -590.098626 where: bonds (distance) C4'-P energy: -110.251 bonds (distance) P-C4' energy: -128.947 flat angles C4'-P-C4' energy: -123.905 flat angles P-C4'-P energy: -69.649 tors. eta vs tors. theta energy: -157.347 Dist. restrs. and SS energy: 51.346 (S_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: 119 Temperature: 0.900000 Total energy: -2891.255901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2891.255901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2938.651330 (E_RNA) where: Base-Base interactions energy: -2008.505 where: short stacking energy: -862.669 Base-Backbone interact. energy: -0.906 local terms energy: -929.240776 where: bonds (distance) C4'-P energy: -177.118 bonds (distance) P-C4' energy: -158.961 flat angles C4'-P-C4' energy: -183.147 flat angles P-C4'-P energy: -142.215 tors. eta vs tors. theta energy: -267.800 Dist. restrs. and SS energy: 47.395 (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: 3 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -2787.838032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2787.838032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2832.637678 (E_RNA) where: Base-Base interactions energy: -1972.651 where: short stacking energy: -828.529 Base-Backbone interact. energy: -4.127 local terms energy: -855.859915 where: bonds (distance) C4'-P energy: -150.196 bonds (distance) P-C4' energy: -148.987 flat angles C4'-P-C4' energy: -176.450 flat angles P-C4'-P energy: -129.210 tors. eta vs tors. theta energy: -251.018 Dist. restrs. and SS energy: 44.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -2740.809994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2740.809994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2799.410851 (E_RNA) where: Base-Base interactions energy: -1932.627 where: short stacking energy: -806.708 Base-Backbone interact. energy: -3.067 local terms energy: -863.716600 where: bonds (distance) C4'-P energy: -143.204 bonds (distance) P-C4' energy: -161.694 flat angles C4'-P-C4' energy: -183.124 flat angles P-C4'-P energy: -128.453 tors. eta vs tors. theta energy: -247.242 Dist. restrs. and SS energy: 58.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -2521.118906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2521.118906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2566.476724 (E_RNA) where: Base-Base interactions energy: -1744.588 where: short stacking energy: -757.883 Base-Backbone interact. energy: -2.511 local terms energy: -819.377558 where: bonds (distance) C4'-P energy: -153.499 bonds (distance) P-C4' energy: -143.325 flat angles C4'-P-C4' energy: -178.536 flat angles P-C4'-P energy: -129.805 tors. eta vs tors. theta energy: -214.212 Dist. restrs. and SS energy: 45.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -2483.581077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2483.581077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2530.892197 (E_RNA) where: Base-Base interactions energy: -1749.187 where: short stacking energy: -743.038 Base-Backbone interact. energy: -1.159 local terms energy: -780.546160 where: bonds (distance) C4'-P energy: -144.065 bonds (distance) P-C4' energy: -139.037 flat angles C4'-P-C4' energy: -165.034 flat angles P-C4'-P energy: -112.470 tors. eta vs tors. theta energy: -219.940 Dist. restrs. and SS energy: 47.311 (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: 8 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -2282.984571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.984571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2346.370764 (E_RNA) where: Base-Base interactions energy: -1604.629 where: short stacking energy: -670.239 Base-Backbone interact. energy: -4.605 local terms energy: -737.136590 where: bonds (distance) C4'-P energy: -131.646 bonds (distance) P-C4' energy: -139.987 flat angles C4'-P-C4' energy: -156.027 flat angles P-C4'-P energy: -99.244 tors. eta vs tors. theta energy: -210.232 Dist. restrs. and SS energy: 63.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -2189.177463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.177463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.048898 (E_RNA) where: Base-Base interactions energy: -1570.469 where: short stacking energy: -672.565 Base-Backbone interact. energy: 2.712 local terms energy: -672.292408 where: bonds (distance) C4'-P energy: -98.726 bonds (distance) P-C4' energy: -144.987 flat angles C4'-P-C4' energy: -161.693 flat angles P-C4'-P energy: -85.879 tors. eta vs tors. theta energy: -181.008 Dist. restrs. and SS energy: 50.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -2105.824910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.824910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.973570 (E_RNA) where: Base-Base interactions energy: -1472.536 where: short stacking energy: -631.461 Base-Backbone interact. energy: 0.486 local terms energy: -684.923739 where: bonds (distance) C4'-P energy: -125.250 bonds (distance) P-C4' energy: -143.898 flat angles C4'-P-C4' energy: -160.938 flat angles P-C4'-P energy: -83.957 tors. eta vs tors. theta energy: -170.881 Dist. restrs. and SS energy: 51.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -1935.692724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.692724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.349578 (E_RNA) where: Base-Base interactions energy: -1345.327 where: short stacking energy: -538.360 Base-Backbone interact. energy: 1.831 local terms energy: -651.853487 where: bonds (distance) C4'-P energy: -123.477 bonds (distance) P-C4' energy: -149.284 flat angles C4'-P-C4' energy: -137.374 flat angles P-C4'-P energy: -89.696 tors. eta vs tors. theta energy: -152.022 Dist. restrs. and SS energy: 59.657 (S_DIST_RNA) chem. 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: -1908.735890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.735890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.511767 (E_RNA) where: Base-Base interactions energy: -1330.571 where: short stacking energy: -540.735 Base-Backbone interact. energy: -3.032 local terms energy: -632.908295 where: bonds (distance) C4'-P energy: -114.430 bonds (distance) P-C4' energy: -128.088 flat angles C4'-P-C4' energy: -153.600 flat angles P-C4'-P energy: -78.341 tors. eta vs tors. theta energy: -158.449 Dist. restrs. and SS energy: 57.776 (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: 5 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -2872.793344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2872.793344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2921.902483 (E_RNA) where: Base-Base interactions energy: -1991.854 where: short stacking energy: -829.890 Base-Backbone interact. energy: -2.792 local terms energy: -927.256891 where: bonds (distance) C4'-P energy: -160.315 bonds (distance) P-C4' energy: -167.319 flat angles C4'-P-C4' energy: -185.275 flat angles P-C4'-P energy: -139.625 tors. eta vs tors. theta energy: -274.723 Dist. restrs. and SS energy: 49.109 (S_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: 120 Temperature: 0.950000 Total energy: -2806.298552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2806.298552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2855.207075 (E_RNA) where: Base-Base interactions energy: -1973.783 where: short stacking energy: -853.734 Base-Backbone interact. energy: -2.541 local terms energy: -878.883101 where: bonds (distance) C4'-P energy: -143.979 bonds (distance) P-C4' energy: -147.800 flat angles C4'-P-C4' energy: -195.586 flat angles P-C4'-P energy: -123.059 tors. eta vs tors. theta energy: -268.459 Dist. restrs. and SS energy: 48.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -2689.304018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2689.304018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2750.155158 (E_RNA) where: Base-Base interactions energy: -1897.719 where: short stacking energy: -784.977 Base-Backbone interact. energy: -3.381 local terms energy: -849.054849 where: bonds (distance) C4'-P energy: -163.067 bonds (distance) P-C4' energy: -141.105 flat angles C4'-P-C4' energy: -183.143 flat angles P-C4'-P energy: -123.129 tors. eta vs tors. theta energy: -238.611 Dist. restrs. and SS energy: 60.851 (S_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: 120 Temperature: 1.050000 Total energy: -2529.007857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2529.007857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2577.272490 (E_RNA) where: Base-Base interactions energy: -1750.721 where: short stacking energy: -769.346 Base-Backbone interact. energy: -3.417 local terms energy: -823.133988 where: bonds (distance) C4'-P energy: -150.076 bonds (distance) P-C4' energy: -147.445 flat angles C4'-P-C4' energy: -182.741 flat angles P-C4'-P energy: -107.694 tors. eta vs tors. theta energy: -235.178 Dist. restrs. and SS energy: 48.265 (S_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: 120 Temperature: 1.100000 Total energy: -2506.576986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2506.576986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2558.048088 (E_RNA) where: Base-Base interactions energy: -1774.583 where: short stacking energy: -746.902 Base-Backbone interact. energy: 1.306 local terms energy: -784.770624 where: bonds (distance) C4'-P energy: -143.961 bonds (distance) P-C4' energy: -153.183 flat angles C4'-P-C4' energy: -169.017 flat angles P-C4'-P energy: -108.125 tors. eta vs tors. theta energy: -210.485 Dist. restrs. and SS energy: 51.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -2306.832151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.832151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2365.028315 (E_RNA) where: Base-Base interactions energy: -1621.980 where: short stacking energy: -688.289 Base-Backbone interact. energy: 0.561 local terms energy: -743.609520 where: bonds (distance) C4'-P energy: -149.101 bonds (distance) P-C4' energy: -135.975 flat angles C4'-P-C4' energy: -161.355 flat angles P-C4'-P energy: -93.386 tors. eta vs tors. theta energy: -203.793 Dist. restrs. and SS energy: 58.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -2235.823431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.823431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.850006 (E_RNA) where: Base-Base interactions energy: -1580.579 where: short stacking energy: -668.870 Base-Backbone interact. energy: 2.194 local terms energy: -714.465014 where: bonds (distance) C4'-P energy: -127.644 bonds (distance) P-C4' energy: -132.805 flat angles C4'-P-C4' energy: -152.318 flat angles P-C4'-P energy: -101.033 tors. eta vs tors. theta energy: -200.665 Dist. restrs. and SS energy: 57.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -2101.070800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.070800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.291486 (E_RNA) where: Base-Base interactions energy: -1465.344 where: short stacking energy: -600.540 Base-Backbone interact. energy: -1.062 local terms energy: -692.885640 where: bonds (distance) C4'-P energy: -132.981 bonds (distance) P-C4' energy: -127.428 flat angles C4'-P-C4' energy: -149.138 flat angles P-C4'-P energy: -98.717 tors. eta vs tors. theta energy: -184.621 Dist. restrs. and SS energy: 58.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -1882.836346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.836346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.564920 (E_RNA) where: Base-Base interactions energy: -1331.113 where: short stacking energy: -574.291 Base-Backbone interact. energy: 0.788 local terms energy: -620.240200 where: bonds (distance) C4'-P energy: -127.705 bonds (distance) P-C4' energy: -125.288 flat angles C4'-P-C4' energy: -141.025 flat angles P-C4'-P energy: -77.639 tors. eta vs tors. theta energy: -148.582 Dist. restrs. and SS energy: 67.729 (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: 120 Temperature: 1.350000 Total energy: -1921.084489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.084489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.192259 (E_RNA) where: Base-Base interactions energy: -1382.113 where: short stacking energy: -596.452 Base-Backbone interact. energy: 0.344 local terms energy: -606.423429 where: bonds (distance) C4'-P energy: -108.342 bonds (distance) P-C4' energy: -126.982 flat angles C4'-P-C4' energy: -121.806 flat angles P-C4'-P energy: -78.803 tors. eta vs tors. theta energy: -170.490 Dist. restrs. and SS energy: 67.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -2886.208832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2886.208832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2937.847560 (E_RNA) where: Base-Base interactions energy: -2022.739 where: short stacking energy: -876.033 Base-Backbone interact. energy: -0.083 local terms energy: -915.025682 where: bonds (distance) C4'-P energy: -161.106 bonds (distance) P-C4' energy: -163.331 flat angles C4'-P-C4' energy: -189.933 flat angles P-C4'-P energy: -128.985 tors. eta vs tors. theta energy: -271.671 Dist. restrs. and SS energy: 51.639 (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: 3 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -2813.444519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2813.444519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2863.367960 (E_RNA) where: Base-Base interactions energy: -1975.377 where: short stacking energy: -844.845 Base-Backbone interact. energy: -3.275 local terms energy: -884.715837 where: bonds (distance) C4'-P energy: -154.065 bonds (distance) P-C4' energy: -156.857 flat angles C4'-P-C4' energy: -184.617 flat angles P-C4'-P energy: -122.535 tors. eta vs tors. theta energy: -266.642 Dist. restrs. and SS energy: 49.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -2730.074658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2730.074658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2788.720189 (E_RNA) where: Base-Base interactions energy: -1929.311 where: short stacking energy: -830.703 Base-Backbone interact. energy: 0.888 local terms energy: -860.296570 where: bonds (distance) C4'-P energy: -133.965 bonds (distance) P-C4' energy: -154.648 flat angles C4'-P-C4' energy: -185.094 flat angles P-C4'-P energy: -129.055 tors. eta vs tors. theta energy: -257.535 Dist. restrs. and SS energy: 58.646 (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: 1 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -2612.014210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2612.014210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2656.884161 (E_RNA) where: Base-Base interactions energy: -1829.373 where: short stacking energy: -789.329 Base-Backbone interact. energy: -3.167 local terms energy: -824.344176 where: bonds (distance) C4'-P energy: -146.432 bonds (distance) P-C4' energy: -153.891 flat angles C4'-P-C4' energy: -178.833 flat angles P-C4'-P energy: -107.903 tors. eta vs tors. theta energy: -237.285 Dist. restrs. and SS energy: 44.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -2481.281834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2481.281834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2525.622400 (E_RNA) where: Base-Base interactions energy: -1732.406 where: short stacking energy: -767.830 Base-Backbone interact. energy: 4.969 local terms energy: -798.185620 where: bonds (distance) C4'-P energy: -147.884 bonds (distance) P-C4' energy: -147.547 flat angles C4'-P-C4' energy: -174.963 flat angles P-C4'-P energy: -94.426 tors. eta vs tors. theta energy: -233.366 Dist. restrs. and SS energy: 44.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -2353.766841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2353.766841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2400.286469 (E_RNA) where: Base-Base interactions energy: -1690.734 where: short stacking energy: -678.250 Base-Backbone interact. energy: -6.671 local terms energy: -702.880965 where: bonds (distance) C4'-P energy: -133.618 bonds (distance) P-C4' energy: -129.607 flat angles C4'-P-C4' energy: -144.166 flat angles P-C4'-P energy: -87.459 tors. eta vs tors. theta energy: -208.031 Dist. restrs. and SS energy: 46.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -2165.893684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.893684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.551903 (E_RNA) where: Base-Base interactions energy: -1490.140 where: short stacking energy: -629.099 Base-Backbone interact. energy: -2.329 local terms energy: -722.083226 where: bonds (distance) C4'-P energy: -148.652 bonds (distance) P-C4' energy: -136.834 flat angles C4'-P-C4' energy: -156.266 flat angles P-C4'-P energy: -98.012 tors. eta vs tors. theta energy: -182.319 Dist. restrs. and SS energy: 48.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -2102.788392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.788392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.378137 (E_RNA) where: Base-Base interactions energy: -1493.492 where: short stacking energy: -596.743 Base-Backbone interact. energy: -2.462 local terms energy: -659.424045 where: bonds (distance) C4'-P energy: -118.902 bonds (distance) P-C4' energy: -136.780 flat angles C4'-P-C4' energy: -128.738 flat angles P-C4'-P energy: -96.790 tors. eta vs tors. theta energy: -178.214 Dist. restrs. and SS energy: 52.590 (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: 7 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -1937.853408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.853408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.890230 (E_RNA) where: Base-Base interactions energy: -1381.835 where: short stacking energy: -569.128 Base-Backbone interact. energy: 0.627 local terms energy: -626.682511 where: bonds (distance) C4'-P energy: -112.361 bonds (distance) P-C4' energy: -137.098 flat angles C4'-P-C4' energy: -137.862 flat angles P-C4'-P energy: -91.640 tors. eta vs tors. theta energy: -147.721 Dist. restrs. and SS energy: 70.037 (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: 121 Temperature: 1.350000 Total energy: -1882.872865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.872865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.605676 (E_RNA) where: Base-Base interactions energy: -1319.209 where: short stacking energy: -544.134 Base-Backbone interact. energy: 8.334 local terms energy: -639.730944 where: bonds (distance) C4'-P energy: -122.030 bonds (distance) P-C4' energy: -127.558 flat angles C4'-P-C4' energy: -151.828 flat angles P-C4'-P energy: -83.917 tors. eta vs tors. theta energy: -154.398 Dist. restrs. and SS energy: 67.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -2852.582450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2852.582450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2902.417985 (E_RNA) where: Base-Base interactions energy: -1978.797 where: short stacking energy: -861.795 Base-Backbone interact. energy: -4.748 local terms energy: -918.873193 where: bonds (distance) C4'-P energy: -153.407 bonds (distance) P-C4' energy: -175.993 flat angles C4'-P-C4' energy: -188.359 flat angles P-C4'-P energy: -128.705 tors. eta vs tors. theta energy: -272.409 Dist. restrs. and SS energy: 49.836 (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: 3 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -2804.332924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2804.332924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2849.657268 (E_RNA) where: Base-Base interactions energy: -1963.594 where: short stacking energy: -860.076 Base-Backbone interact. energy: -4.164 local terms energy: -881.898863 where: bonds (distance) C4'-P energy: -162.813 bonds (distance) P-C4' energy: -151.606 flat angles C4'-P-C4' energy: -180.511 flat angles P-C4'-P energy: -127.186 tors. eta vs tors. theta energy: -259.784 Dist. restrs. and SS energy: 45.324 (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: 122 Temperature: 1.000000 Total energy: -2692.630917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2692.630917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2749.759796 (E_RNA) where: Base-Base interactions energy: -1917.132 where: short stacking energy: -811.941 Base-Backbone interact. energy: -0.375 local terms energy: -832.252172 where: bonds (distance) C4'-P energy: -141.152 bonds (distance) P-C4' energy: -138.968 flat angles C4'-P-C4' energy: -192.973 flat angles P-C4'-P energy: -115.114 tors. eta vs tors. theta energy: -244.046 Dist. restrs. and SS energy: 57.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -2624.227156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2624.227156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2675.072072 (E_RNA) where: Base-Base interactions energy: -1837.209 where: short stacking energy: -808.943 Base-Backbone interact. energy: -0.586 local terms energy: -837.277174 where: bonds (distance) C4'-P energy: -153.311 bonds (distance) P-C4' energy: -138.141 flat angles C4'-P-C4' energy: -172.515 flat angles P-C4'-P energy: -120.600 tors. eta vs tors. theta energy: -252.710 Dist. restrs. and SS energy: 50.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -2477.052223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2477.052223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2520.641306 (E_RNA) where: Base-Base interactions energy: -1709.180 where: short stacking energy: -703.485 Base-Backbone interact. energy: -4.344 local terms energy: -807.116624 where: bonds (distance) C4'-P energy: -137.034 bonds (distance) P-C4' energy: -150.838 flat angles C4'-P-C4' energy: -163.583 flat angles P-C4'-P energy: -135.113 tors. eta vs tors. theta energy: -220.548 Dist. restrs. and SS energy: 43.589 (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: 8 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -2374.810401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2374.810401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2423.959516 (E_RNA) where: Base-Base interactions energy: -1663.984 where: short stacking energy: -695.844 Base-Backbone interact. energy: -1.931 local terms energy: -758.045082 where: bonds (distance) C4'-P energy: -132.326 bonds (distance) P-C4' energy: -127.654 flat angles C4'-P-C4' energy: -157.953 flat angles P-C4'-P energy: -124.609 tors. eta vs tors. theta energy: -215.503 Dist. restrs. and SS energy: 49.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -2267.602138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2267.602138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2314.732775 (E_RNA) where: Base-Base interactions energy: -1612.931 where: short stacking energy: -684.628 Base-Backbone interact. energy: -1.318 local terms energy: -700.483125 where: bonds (distance) C4'-P energy: -110.084 bonds (distance) P-C4' energy: -126.000 flat angles C4'-P-C4' energy: -158.071 flat angles P-C4'-P energy: -99.550 tors. eta vs tors. theta energy: -206.778 Dist. restrs. and SS energy: 47.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -2088.940415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.940415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.408049 (E_RNA) where: Base-Base interactions energy: -1481.789 where: short stacking energy: -630.031 Base-Backbone interact. energy: -1.035 local terms energy: -660.584642 where: bonds (distance) C4'-P energy: -111.933 bonds (distance) P-C4' energy: -141.314 flat angles C4'-P-C4' energy: -152.846 flat angles P-C4'-P energy: -74.967 tors. eta vs tors. theta energy: -179.524 Dist. restrs. and SS energy: 54.468 (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: 7 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -1999.986790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.986790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.444711 (E_RNA) where: Base-Base interactions energy: -1418.925 where: short stacking energy: -590.247 Base-Backbone interact. energy: 0.090 local terms energy: -642.610269 where: bonds (distance) C4'-P energy: -111.590 bonds (distance) P-C4' energy: -123.560 flat angles C4'-P-C4' energy: -152.045 flat angles P-C4'-P energy: -93.103 tors. eta vs tors. theta energy: -162.313 Dist. restrs. and SS energy: 61.458 (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: 10 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -1942.959884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.959884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.649383 (E_RNA) where: Base-Base interactions energy: -1330.090 where: short stacking energy: -575.040 Base-Backbone interact. energy: -2.390 local terms energy: -671.168924 where: bonds (distance) C4'-P energy: -113.149 bonds (distance) P-C4' energy: -142.968 flat angles C4'-P-C4' energy: -140.694 flat angles P-C4'-P energy: -92.559 tors. eta vs tors. theta energy: -181.798 Dist. restrs. and SS energy: 60.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -2863.582670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2863.582670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2912.735447 (E_RNA) where: Base-Base interactions energy: -1993.537 where: short stacking energy: -855.888 Base-Backbone interact. energy: -5.138 local terms energy: -914.060283 where: bonds (distance) C4'-P energy: -161.724 bonds (distance) P-C4' energy: -166.550 flat angles C4'-P-C4' energy: -189.471 flat angles P-C4'-P energy: -131.106 tors. eta vs tors. theta energy: -265.210 Dist. restrs. and SS energy: 49.153 (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: 3 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -2816.850555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2816.850555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2865.884831 (E_RNA) where: Base-Base interactions energy: -1968.486 where: short stacking energy: -840.129 Base-Backbone interact. energy: -1.905 local terms energy: -895.493632 where: bonds (distance) C4'-P energy: -156.343 bonds (distance) P-C4' energy: -153.445 flat angles C4'-P-C4' energy: -193.640 flat angles P-C4'-P energy: -133.978 tors. eta vs tors. theta energy: -258.086 Dist. restrs. and SS energy: 49.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -2673.947366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2673.947366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2726.552765 (E_RNA) where: Base-Base interactions energy: -1903.983 where: short stacking energy: -797.079 Base-Backbone interact. energy: 0.851 local terms energy: -823.420588 where: bonds (distance) C4'-P energy: -160.659 bonds (distance) P-C4' energy: -134.936 flat angles C4'-P-C4' energy: -176.219 flat angles P-C4'-P energy: -108.362 tors. eta vs tors. theta energy: -243.244 Dist. restrs. and SS energy: 52.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -2595.157542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2595.157542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2642.984930 (E_RNA) where: Base-Base interactions energy: -1828.791 where: short stacking energy: -781.650 Base-Backbone interact. energy: -3.664 local terms energy: -810.529813 where: bonds (distance) C4'-P energy: -134.248 bonds (distance) P-C4' energy: -135.827 flat angles C4'-P-C4' energy: -170.954 flat angles P-C4'-P energy: -120.857 tors. eta vs tors. theta energy: -248.644 Dist. restrs. and SS energy: 47.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -2450.554556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2450.554556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2497.153056 (E_RNA) where: Base-Base interactions energy: -1692.711 where: short stacking energy: -731.092 Base-Backbone interact. energy: -2.844 local terms energy: -801.598474 where: bonds (distance) C4'-P energy: -144.489 bonds (distance) P-C4' energy: -135.792 flat angles C4'-P-C4' energy: -182.747 flat angles P-C4'-P energy: -108.359 tors. eta vs tors. theta energy: -230.212 Dist. restrs. and SS energy: 46.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -2313.551458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.551458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2361.822460 (E_RNA) where: Base-Base interactions energy: -1623.562 where: short stacking energy: -675.483 Base-Backbone interact. energy: -1.461 local terms energy: -736.798899 where: bonds (distance) C4'-P energy: -140.113 bonds (distance) P-C4' energy: -135.986 flat angles C4'-P-C4' energy: -161.830 flat angles P-C4'-P energy: -106.176 tors. eta vs tors. theta energy: -192.693 Dist. restrs. and SS energy: 48.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -2266.380787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.380787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.211123 (E_RNA) where: Base-Base interactions energy: -1591.778 where: short stacking energy: -667.036 Base-Backbone interact. energy: -2.256 local terms energy: -725.177281 where: bonds (distance) C4'-P energy: -133.872 bonds (distance) P-C4' energy: -139.903 flat angles C4'-P-C4' energy: -139.673 flat angles P-C4'-P energy: -99.266 tors. eta vs tors. theta energy: -212.463 Dist. restrs. and SS energy: 52.830 (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: 123 Temperature: 1.250000 Total energy: -2120.762775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.762775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.623190 (E_RNA) where: Base-Base interactions energy: -1529.138 where: short stacking energy: -620.611 Base-Backbone interact. energy: -3.442 local terms energy: -645.043562 where: bonds (distance) C4'-P energy: -118.553 bonds (distance) P-C4' energy: -114.714 flat angles C4'-P-C4' energy: -138.066 flat angles P-C4'-P energy: -96.751 tors. eta vs tors. theta energy: -176.960 Dist. restrs. and SS energy: 56.860 (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: 7 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -1970.015066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.015066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.806776 (E_RNA) where: Base-Base interactions energy: -1357.162 where: short stacking energy: -565.650 Base-Backbone interact. energy: -0.758 local terms energy: -671.886923 where: bonds (distance) C4'-P energy: -134.092 bonds (distance) P-C4' energy: -125.762 flat angles C4'-P-C4' energy: -147.996 flat angles P-C4'-P energy: -106.136 tors. eta vs tors. theta energy: -157.901 Dist. restrs. and SS energy: 59.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -1920.001028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.001028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.942120 (E_RNA) where: Base-Base interactions energy: -1372.935 where: short stacking energy: -583.557 Base-Backbone interact. energy: 1.168 local terms energy: -605.175588 where: bonds (distance) C4'-P energy: -116.179 bonds (distance) P-C4' energy: -135.034 flat angles C4'-P-C4' energy: -121.312 flat angles P-C4'-P energy: -79.796 tors. eta vs tors. theta energy: -152.855 Dist. restrs. and SS energy: 56.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -2866.087164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2866.087164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2921.530393 (E_RNA) where: Base-Base interactions energy: -2038.769 where: short stacking energy: -875.846 Base-Backbone interact. energy: -4.638 local terms energy: -878.122951 where: bonds (distance) C4'-P energy: -147.406 bonds (distance) P-C4' energy: -158.934 flat angles C4'-P-C4' energy: -189.970 flat angles P-C4'-P energy: -120.857 tors. eta vs tors. theta energy: -260.956 Dist. restrs. and SS energy: 55.443 (S_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: 124 Temperature: 0.950000 Total energy: -2818.239352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2818.239352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2865.656036 (E_RNA) where: Base-Base interactions energy: -1979.094 where: short stacking energy: -855.224 Base-Backbone interact. energy: -0.965 local terms energy: -885.597234 where: bonds (distance) C4'-P energy: -151.709 bonds (distance) P-C4' energy: -160.710 flat angles C4'-P-C4' energy: -187.601 flat angles P-C4'-P energy: -119.534 tors. eta vs tors. theta energy: -266.042 Dist. restrs. and SS energy: 47.417 (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: 124 Temperature: 1.000000 Total energy: -2721.368233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2721.368233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2779.990170 (E_RNA) where: Base-Base interactions energy: -1919.080 where: short stacking energy: -794.708 Base-Backbone interact. energy: -1.614 local terms energy: -859.296258 where: bonds (distance) C4'-P energy: -156.431 bonds (distance) P-C4' energy: -150.363 flat angles C4'-P-C4' energy: -187.380 flat angles P-C4'-P energy: -117.031 tors. eta vs tors. theta energy: -248.091 Dist. restrs. and SS energy: 58.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -2638.110791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2638.110791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2687.013169 (E_RNA) where: Base-Base interactions energy: -1874.054 where: short stacking energy: -804.580 Base-Backbone interact. energy: -0.875 local terms energy: -812.083722 where: bonds (distance) C4'-P energy: -143.673 bonds (distance) P-C4' energy: -141.970 flat angles C4'-P-C4' energy: -163.952 flat angles P-C4'-P energy: -116.867 tors. eta vs tors. theta energy: -245.622 Dist. restrs. and SS energy: 48.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -2468.055243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2468.055243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2511.874468 (E_RNA) where: Base-Base interactions energy: -1719.291 where: short stacking energy: -749.102 Base-Backbone interact. energy: 1.393 local terms energy: -793.977250 where: bonds (distance) C4'-P energy: -136.415 bonds (distance) P-C4' energy: -137.125 flat angles C4'-P-C4' energy: -171.453 flat angles P-C4'-P energy: -109.555 tors. eta vs tors. theta energy: -239.430 Dist. restrs. and SS energy: 43.819 (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: 8 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -2347.690994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2347.690994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2401.360442 (E_RNA) where: Base-Base interactions energy: -1630.447 where: short stacking energy: -692.179 Base-Backbone interact. energy: 2.216 local terms energy: -773.128985 where: bonds (distance) C4'-P energy: -141.983 bonds (distance) P-C4' energy: -146.140 flat angles C4'-P-C4' energy: -169.808 flat angles P-C4'-P energy: -102.631 tors. eta vs tors. theta energy: -212.567 Dist. restrs. and SS energy: 53.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -2293.286492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.286492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2354.022449 (E_RNA) where: Base-Base interactions energy: -1613.974 where: short stacking energy: -661.343 Base-Backbone interact. energy: 3.599 local terms energy: -743.647363 where: bonds (distance) C4'-P energy: -133.434 bonds (distance) P-C4' energy: -144.629 flat angles C4'-P-C4' energy: -172.157 flat angles P-C4'-P energy: -93.354 tors. eta vs tors. theta energy: -200.074 Dist. restrs. and SS energy: 60.736 (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: 124 Temperature: 1.250000 Total energy: -2142.357297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.357297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.198052 (E_RNA) where: Base-Base interactions energy: -1491.231 where: short stacking energy: -632.711 Base-Backbone interact. energy: 0.034 local terms energy: -702.001019 where: bonds (distance) C4'-P energy: -136.246 bonds (distance) P-C4' energy: -143.438 flat angles C4'-P-C4' energy: -144.773 flat angles P-C4'-P energy: -92.165 tors. eta vs tors. theta energy: -185.379 Dist. restrs. and SS energy: 50.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -2053.892920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.892920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.995163 (E_RNA) where: Base-Base interactions energy: -1475.554 where: short stacking energy: -600.663 Base-Backbone interact. energy: -0.947 local terms energy: -632.493332 where: bonds (distance) C4'-P energy: -117.182 bonds (distance) P-C4' energy: -117.126 flat angles C4'-P-C4' energy: -150.266 flat angles P-C4'-P energy: -75.115 tors. eta vs tors. theta energy: -172.804 Dist. restrs. and SS energy: 55.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -1799.886093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.886093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.904738 (E_RNA) where: Base-Base interactions energy: -1298.829 where: short stacking energy: -540.066 Base-Backbone interact. energy: -3.970 local terms energy: -565.106225 where: bonds (distance) C4'-P energy: -116.594 bonds (distance) P-C4' energy: -139.021 flat angles C4'-P-C4' energy: -120.741 flat angles P-C4'-P energy: -56.911 tors. eta vs tors. theta energy: -131.840 Dist. restrs. and SS energy: 68.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -2894.626559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2894.626559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2943.164454 (E_RNA) where: Base-Base interactions energy: -2032.662 where: short stacking energy: -871.451 Base-Backbone interact. energy: -2.515 local terms energy: -907.987270 where: bonds (distance) C4'-P energy: -153.971 bonds (distance) P-C4' energy: -170.271 flat angles C4'-P-C4' energy: -192.949 flat angles P-C4'-P energy: -125.050 tors. eta vs tors. theta energy: -265.747 Dist. restrs. and SS energy: 48.538 (S_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: 125 Temperature: 0.950000 Total energy: -2768.538055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2768.538055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2821.592019 (E_RNA) where: Base-Base interactions energy: -1937.395 where: short stacking energy: -818.920 Base-Backbone interact. energy: -0.243 local terms energy: -883.953683 where: bonds (distance) C4'-P energy: -151.948 bonds (distance) P-C4' energy: -172.078 flat angles C4'-P-C4' energy: -175.495 flat angles P-C4'-P energy: -136.314 tors. eta vs tors. theta energy: -248.119 Dist. restrs. and SS energy: 53.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -2702.308096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2702.308096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2760.211100 (E_RNA) where: Base-Base interactions energy: -1918.996 where: short stacking energy: -808.422 Base-Backbone interact. energy: -1.822 local terms energy: -839.393436 where: bonds (distance) C4'-P energy: -150.899 bonds (distance) P-C4' energy: -153.478 flat angles C4'-P-C4' energy: -184.058 flat angles P-C4'-P energy: -105.402 tors. eta vs tors. theta energy: -245.556 Dist. restrs. and SS energy: 57.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -2651.731295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2651.731295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2699.719907 (E_RNA) where: Base-Base interactions energy: -1881.777 where: short stacking energy: -786.713 Base-Backbone interact. energy: -2.022 local terms energy: -815.921432 where: bonds (distance) C4'-P energy: -135.826 bonds (distance) P-C4' energy: -151.151 flat angles C4'-P-C4' energy: -172.508 flat angles P-C4'-P energy: -111.441 tors. eta vs tors. theta energy: -244.996 Dist. restrs. and SS energy: 47.989 (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: 2 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -2512.983568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2512.983568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2558.378517 (E_RNA) where: Base-Base interactions energy: -1764.842 where: short stacking energy: -733.410 Base-Backbone interact. energy: -2.415 local terms energy: -791.121243 where: bonds (distance) C4'-P energy: -145.859 bonds (distance) P-C4' energy: -138.458 flat angles C4'-P-C4' energy: -170.401 flat angles P-C4'-P energy: -108.754 tors. eta vs tors. theta energy: -227.649 Dist. restrs. and SS energy: 45.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -2340.599621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2340.599621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2392.042821 (E_RNA) where: Base-Base interactions energy: -1658.933 where: short stacking energy: -695.443 Base-Backbone interact. energy: -0.791 local terms energy: -732.318819 where: bonds (distance) C4'-P energy: -133.938 bonds (distance) P-C4' energy: -142.493 flat angles C4'-P-C4' energy: -165.997 flat angles P-C4'-P energy: -83.940 tors. eta vs tors. theta energy: -205.951 Dist. restrs. and SS energy: 51.443 (S_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: 125 Temperature: 1.200000 Total energy: -2265.733901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2265.733901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2314.640296 (E_RNA) where: Base-Base interactions energy: -1628.862 where: short stacking energy: -672.749 Base-Backbone interact. energy: -2.527 local terms energy: -683.251210 where: bonds (distance) C4'-P energy: -133.768 bonds (distance) P-C4' energy: -117.949 flat angles C4'-P-C4' energy: -145.517 flat angles P-C4'-P energy: -91.016 tors. eta vs tors. theta energy: -195.001 Dist. restrs. and SS energy: 48.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -2113.176052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.176052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.530403 (E_RNA) where: Base-Base interactions energy: -1440.504 where: short stacking energy: -612.288 Base-Backbone interact. energy: -1.576 local terms energy: -733.450586 where: bonds (distance) C4'-P energy: -125.702 bonds (distance) P-C4' energy: -139.642 flat angles C4'-P-C4' energy: -168.133 flat angles P-C4'-P energy: -115.753 tors. eta vs tors. theta energy: -184.221 Dist. restrs. and SS energy: 62.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -2025.377503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.377503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.423048 (E_RNA) where: Base-Base interactions energy: -1419.412 where: short stacking energy: -572.245 Base-Backbone interact. energy: -2.697 local terms energy: -662.314249 where: bonds (distance) C4'-P energy: -125.387 bonds (distance) P-C4' energy: -138.554 flat angles C4'-P-C4' energy: -147.702 flat angles P-C4'-P energy: -83.821 tors. eta vs tors. theta energy: -166.849 Dist. restrs. and SS energy: 59.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -1751.867009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.867009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1819.818456 (E_RNA) where: Base-Base interactions energy: -1231.309 where: short stacking energy: -495.172 Base-Backbone interact. energy: -4.826 local terms energy: -583.682596 where: bonds (distance) C4'-P energy: -109.103 bonds (distance) P-C4' energy: -139.468 flat angles C4'-P-C4' energy: -140.923 flat angles P-C4'-P energy: -67.957 tors. eta vs tors. theta energy: -126.232 Dist. restrs. and SS energy: 67.951 (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: 5 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -2885.703530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2885.703530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2934.528294 (E_RNA) where: Base-Base interactions energy: -2039.911 where: short stacking energy: -887.348 Base-Backbone interact. energy: -2.255 local terms energy: -892.361959 where: bonds (distance) C4'-P energy: -144.750 bonds (distance) P-C4' energy: -150.290 flat angles C4'-P-C4' energy: -191.067 flat angles P-C4'-P energy: -142.389 tors. eta vs tors. theta energy: -263.867 Dist. restrs. and SS energy: 48.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -2812.461566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2812.461566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2863.757515 (E_RNA) where: Base-Base interactions energy: -1982.740 where: short stacking energy: -833.773 Base-Backbone interact. energy: -3.291 local terms energy: -877.726739 where: bonds (distance) C4'-P energy: -155.924 bonds (distance) P-C4' energy: -151.443 flat angles C4'-P-C4' energy: -181.488 flat angles P-C4'-P energy: -127.071 tors. eta vs tors. theta energy: -261.801 Dist. restrs. and SS energy: 51.296 (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: 6 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -2675.543936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2675.543936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2727.837332 (E_RNA) where: Base-Base interactions energy: -1902.310 where: short stacking energy: -777.706 Base-Backbone interact. energy: -1.688 local terms energy: -823.838724 where: bonds (distance) C4'-P energy: -150.001 bonds (distance) P-C4' energy: -138.133 flat angles C4'-P-C4' energy: -175.330 flat angles P-C4'-P energy: -115.120 tors. eta vs tors. theta energy: -245.255 Dist. restrs. and SS energy: 52.293 (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: 1 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -2670.147516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2670.147516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2716.692224 (E_RNA) where: Base-Base interactions energy: -1872.836 where: short stacking energy: -797.564 Base-Backbone interact. energy: 4.061 local terms energy: -847.917155 where: bonds (distance) C4'-P energy: -127.371 bonds (distance) P-C4' energy: -162.226 flat angles C4'-P-C4' energy: -168.563 flat angles P-C4'-P energy: -143.321 tors. eta vs tors. theta energy: -246.437 Dist. restrs. and SS energy: 46.545 (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: 2 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -2454.244035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2454.244035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2503.040312 (E_RNA) where: Base-Base interactions energy: -1715.951 where: short stacking energy: -715.602 Base-Backbone interact. energy: -1.057 local terms energy: -786.031834 where: bonds (distance) C4'-P energy: -134.154 bonds (distance) P-C4' energy: -152.148 flat angles C4'-P-C4' energy: -161.617 flat angles P-C4'-P energy: -111.995 tors. eta vs tors. theta energy: -226.118 Dist. restrs. and SS energy: 48.796 (S_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: 126 Temperature: 1.150000 Total energy: -2364.611804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2364.611804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2418.924943 (E_RNA) where: Base-Base interactions energy: -1699.479 where: short stacking energy: -724.736 Base-Backbone interact. energy: 3.787 local terms energy: -723.233154 where: bonds (distance) C4'-P energy: -154.153 bonds (distance) P-C4' energy: -119.314 flat angles C4'-P-C4' energy: -149.873 flat angles P-C4'-P energy: -73.065 tors. eta vs tors. theta energy: -226.828 Dist. restrs. and SS energy: 54.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -2292.992136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.992136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2348.617969 (E_RNA) where: Base-Base interactions energy: -1602.379 where: short stacking energy: -678.435 Base-Backbone interact. energy: 2.065 local terms energy: -748.304016 where: bonds (distance) C4'-P energy: -139.839 bonds (distance) P-C4' energy: -138.167 flat angles C4'-P-C4' energy: -167.179 flat angles P-C4'-P energy: -98.576 tors. eta vs tors. theta energy: -204.544 Dist. restrs. and SS energy: 55.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -2087.560536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.560536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.149067 (E_RNA) where: Base-Base interactions energy: -1482.587 where: short stacking energy: -589.148 Base-Backbone interact. energy: 5.192 local terms energy: -677.753571 where: bonds (distance) C4'-P energy: -117.836 bonds (distance) P-C4' energy: -139.167 flat angles C4'-P-C4' energy: -155.828 flat angles P-C4'-P energy: -87.267 tors. eta vs tors. theta energy: -177.655 Dist. restrs. and SS energy: 67.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -1985.754417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.754417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.514371 (E_RNA) where: Base-Base interactions energy: -1400.827 where: short stacking energy: -558.454 Base-Backbone interact. energy: 5.049 local terms energy: -639.736807 where: bonds (distance) C4'-P energy: -121.292 bonds (distance) P-C4' energy: -120.307 flat angles C4'-P-C4' energy: -147.985 flat angles P-C4'-P energy: -93.487 tors. eta vs tors. theta energy: -156.666 Dist. restrs. and SS energy: 49.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -1790.943316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.943316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.572217 (E_RNA) where: Base-Base interactions energy: -1276.591 where: short stacking energy: -526.604 Base-Backbone interact. energy: -2.771 local terms energy: -584.209946 where: bonds (distance) C4'-P energy: -118.835 bonds (distance) P-C4' energy: -119.320 flat angles C4'-P-C4' energy: -132.885 flat angles P-C4'-P energy: -76.016 tors. eta vs tors. theta energy: -137.154 Dist. restrs. and SS energy: 72.629 (S_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: 127 Temperature: 0.900000 Total energy: -2901.071342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2901.071342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2950.449539 (E_RNA) where: Base-Base interactions energy: -2042.190 where: short stacking energy: -878.236 Base-Backbone interact. energy: -2.395 local terms energy: -905.864647 where: bonds (distance) C4'-P energy: -154.749 bonds (distance) P-C4' energy: -161.061 flat angles C4'-P-C4' energy: -186.525 flat angles P-C4'-P energy: -136.018 tors. eta vs tors. theta energy: -267.512 Dist. restrs. and SS energy: 49.378 (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: 3 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -2794.122045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2794.122045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2841.189552 (E_RNA) where: Base-Base interactions energy: -1941.416 where: short stacking energy: -838.021 Base-Backbone interact. energy: 0.157 local terms energy: -899.930659 where: bonds (distance) C4'-P energy: -156.044 bonds (distance) P-C4' energy: -165.876 flat angles C4'-P-C4' energy: -180.238 flat angles P-C4'-P energy: -138.211 tors. eta vs tors. theta energy: -259.562 Dist. restrs. and SS energy: 47.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -2666.356869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2666.356869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2722.728412 (E_RNA) where: Base-Base interactions energy: -1893.062 where: short stacking energy: -809.313 Base-Backbone interact. energy: -0.200 local terms energy: -829.466685 where: bonds (distance) C4'-P energy: -151.991 bonds (distance) P-C4' energy: -136.543 flat angles C4'-P-C4' energy: -177.304 flat angles P-C4'-P energy: -114.530 tors. eta vs tors. theta energy: -249.099 Dist. restrs. and SS energy: 56.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -2632.434145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2632.434145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2680.938016 (E_RNA) where: Base-Base interactions energy: -1844.429 where: short stacking energy: -802.011 Base-Backbone interact. energy: -2.958 local terms energy: -833.550538 where: bonds (distance) C4'-P energy: -146.093 bonds (distance) P-C4' energy: -156.974 flat angles C4'-P-C4' energy: -175.014 flat angles P-C4'-P energy: -102.741 tors. eta vs tors. theta energy: -252.729 Dist. restrs. and SS energy: 48.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -2461.187083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2461.187083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2504.880204 (E_RNA) where: Base-Base interactions energy: -1718.875 where: short stacking energy: -728.984 Base-Backbone interact. energy: -4.776 local terms energy: -781.229222 where: bonds (distance) C4'-P energy: -137.479 bonds (distance) P-C4' energy: -151.881 flat angles C4'-P-C4' energy: -153.314 flat angles P-C4'-P energy: -121.218 tors. eta vs tors. theta energy: -217.338 Dist. restrs. and SS energy: 43.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -2336.094361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2336.094361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2384.628333 (E_RNA) where: Base-Base interactions energy: -1638.714 where: short stacking energy: -691.138 Base-Backbone interact. energy: 1.901 local terms energy: -747.815019 where: bonds (distance) C4'-P energy: -123.010 bonds (distance) P-C4' energy: -136.068 flat angles C4'-P-C4' energy: -167.023 flat angles P-C4'-P energy: -111.288 tors. eta vs tors. theta energy: -210.426 Dist. restrs. and SS energy: 48.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -2283.512196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2283.512196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2336.488398 (E_RNA) where: Base-Base interactions energy: -1576.753 where: short stacking energy: -655.195 Base-Backbone interact. energy: -2.862 local terms energy: -756.873539 where: bonds (distance) C4'-P energy: -137.287 bonds (distance) P-C4' energy: -147.424 flat angles C4'-P-C4' energy: -162.978 flat angles P-C4'-P energy: -114.899 tors. eta vs tors. theta energy: -194.286 Dist. restrs. and SS energy: 52.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -2083.417419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.417419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.895239 (E_RNA) where: Base-Base interactions energy: -1481.107 where: short stacking energy: -609.995 Base-Backbone interact. energy: -2.895 local terms energy: -650.892859 where: bonds (distance) C4'-P energy: -109.118 bonds (distance) P-C4' energy: -132.899 flat angles C4'-P-C4' energy: -138.952 flat angles P-C4'-P energy: -89.713 tors. eta vs tors. theta energy: -180.211 Dist. restrs. and SS energy: 51.478 (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: 10 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -1983.176747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.176747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.813748 (E_RNA) where: Base-Base interactions energy: -1384.289 where: short stacking energy: -567.105 Base-Backbone interact. energy: -1.420 local terms energy: -657.105049 where: bonds (distance) C4'-P energy: -109.394 bonds (distance) P-C4' energy: -136.239 flat angles C4'-P-C4' energy: -156.679 flat angles P-C4'-P energy: -88.152 tors. eta vs tors. theta energy: -166.641 Dist. restrs. and SS energy: 59.637 (S_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: 127 Temperature: 1.350000 Total energy: -1829.684859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.684859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.754698 (E_RNA) where: Base-Base interactions energy: -1298.781 where: short stacking energy: -551.894 Base-Backbone interact. energy: 0.332 local terms energy: -598.306487 where: bonds (distance) C4'-P energy: -113.780 bonds (distance) P-C4' energy: -125.576 flat angles C4'-P-C4' energy: -130.699 flat angles P-C4'-P energy: -64.893 tors. eta vs tors. theta energy: -163.358 Dist. restrs. and SS energy: 67.070 (S_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: 128 Temperature: 0.900000 Total energy: -2934.550755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2934.550755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2986.900096 (E_RNA) where: Base-Base interactions energy: -2091.698 where: short stacking energy: -917.876 Base-Backbone interact. energy: -1.234 local terms energy: -893.967763 where: bonds (distance) C4'-P energy: -147.083 bonds (distance) P-C4' energy: -165.710 flat angles C4'-P-C4' energy: -186.559 flat angles P-C4'-P energy: -127.805 tors. eta vs tors. theta energy: -266.810 Dist. restrs. and SS energy: 52.349 (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: 128 Temperature: 0.950000 Total energy: -2820.178889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2820.178889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2864.034229 (E_RNA) where: Base-Base interactions energy: -1978.596 where: short stacking energy: -853.566 Base-Backbone interact. energy: -3.008 local terms energy: -882.429603 where: bonds (distance) C4'-P energy: -162.068 bonds (distance) P-C4' energy: -151.443 flat angles C4'-P-C4' energy: -187.026 flat angles P-C4'-P energy: -127.197 tors. eta vs tors. theta energy: -254.696 Dist. restrs. and SS energy: 43.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -2683.751009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2683.751009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2737.306445 (E_RNA) where: Base-Base interactions energy: -1899.204 where: short stacking energy: -812.735 Base-Backbone interact. energy: -0.789 local terms energy: -837.313030 where: bonds (distance) C4'-P energy: -143.968 bonds (distance) P-C4' energy: -144.191 flat angles C4'-P-C4' energy: -181.685 flat angles P-C4'-P energy: -117.749 tors. eta vs tors. theta energy: -249.719 Dist. restrs. and SS energy: 53.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -2605.510230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2605.510230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2664.056561 (E_RNA) where: Base-Base interactions energy: -1874.435 where: short stacking energy: -808.192 Base-Backbone interact. energy: -3.106 local terms energy: -786.514935 where: bonds (distance) C4'-P energy: -149.826 bonds (distance) P-C4' energy: -138.950 flat angles C4'-P-C4' energy: -155.803 flat angles P-C4'-P energy: -113.796 tors. eta vs tors. theta energy: -228.140 Dist. restrs. and SS energy: 58.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -2458.999122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2458.999122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2508.643220 (E_RNA) where: Base-Base interactions energy: -1715.420 where: short stacking energy: -738.152 Base-Backbone interact. energy: -0.370 local terms energy: -792.853483 where: bonds (distance) C4'-P energy: -140.895 bonds (distance) P-C4' energy: -149.796 flat angles C4'-P-C4' energy: -171.610 flat angles P-C4'-P energy: -112.446 tors. eta vs tors. theta energy: -218.106 Dist. restrs. and SS energy: 49.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -2346.386608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2346.386608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2402.643252 (E_RNA) where: Base-Base interactions energy: -1654.396 where: short stacking energy: -688.657 Base-Backbone interact. energy: 1.352 local terms energy: -749.598684 where: bonds (distance) C4'-P energy: -135.784 bonds (distance) P-C4' energy: -151.231 flat angles C4'-P-C4' energy: -160.194 flat angles P-C4'-P energy: -101.014 tors. eta vs tors. theta energy: -201.376 Dist. restrs. and SS energy: 56.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -2312.337773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2312.337773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2366.053770 (E_RNA) where: Base-Base interactions energy: -1652.190 where: short stacking energy: -712.216 Base-Backbone interact. energy: -1.967 local terms energy: -711.896886 where: bonds (distance) C4'-P energy: -130.028 bonds (distance) P-C4' energy: -111.897 flat angles C4'-P-C4' energy: -158.584 flat angles P-C4'-P energy: -95.444 tors. eta vs tors. theta energy: -215.944 Dist. restrs. and SS energy: 53.716 (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: 4 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -2069.968147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.968147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.552537 (E_RNA) where: Base-Base interactions energy: -1458.618 where: short stacking energy: -615.637 Base-Backbone interact. energy: 2.878 local terms energy: -677.813066 where: bonds (distance) C4'-P energy: -132.788 bonds (distance) P-C4' energy: -119.483 flat angles C4'-P-C4' energy: -146.967 flat angles P-C4'-P energy: -90.323 tors. eta vs tors. theta energy: -188.252 Dist. restrs. and SS energy: 63.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -1947.565815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.565815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.845542 (E_RNA) where: Base-Base interactions energy: -1361.264 where: short stacking energy: -561.974 Base-Backbone interact. energy: -6.454 local terms energy: -632.127128 where: bonds (distance) C4'-P energy: -127.911 bonds (distance) P-C4' energy: -124.009 flat angles C4'-P-C4' energy: -143.269 flat angles P-C4'-P energy: -84.375 tors. eta vs tors. theta energy: -152.564 Dist. restrs. and SS energy: 52.280 (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: 7 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -1877.469713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.469713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.712716 (E_RNA) where: Base-Base interactions energy: -1339.449 where: short stacking energy: -546.441 Base-Backbone interact. energy: 2.559 local terms energy: -609.822661 where: bonds (distance) C4'-P energy: -128.116 bonds (distance) P-C4' energy: -119.668 flat angles C4'-P-C4' energy: -122.711 flat angles P-C4'-P energy: -84.597 tors. eta vs tors. theta energy: -154.730 Dist. restrs. and SS energy: 69.243 (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: 5 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -2891.617781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2891.617781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2935.959419 (E_RNA) where: Base-Base interactions energy: -2069.426 where: short stacking energy: -887.346 Base-Backbone interact. energy: -0.291 local terms energy: -866.242220 where: bonds (distance) C4'-P energy: -148.894 bonds (distance) P-C4' energy: -144.422 flat angles C4'-P-C4' energy: -181.238 flat angles P-C4'-P energy: -132.506 tors. eta vs tors. theta energy: -259.182 Dist. restrs. and SS energy: 44.342 (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: 3 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -2798.598549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2798.598549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2849.837896 (E_RNA) where: Base-Base interactions energy: -1963.447 where: short stacking energy: -857.382 Base-Backbone interact. energy: -6.444 local terms energy: -879.946388 where: bonds (distance) C4'-P energy: -161.177 bonds (distance) P-C4' energy: -144.040 flat angles C4'-P-C4' energy: -188.443 flat angles P-C4'-P energy: -124.739 tors. eta vs tors. theta energy: -261.547 Dist. restrs. and SS energy: 51.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -2686.325060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2686.325060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2734.781733 (E_RNA) where: Base-Base interactions energy: -1905.850 where: short stacking energy: -833.397 Base-Backbone interact. energy: -0.934 local terms energy: -827.997755 where: bonds (distance) C4'-P energy: -134.464 bonds (distance) P-C4' energy: -158.102 flat angles C4'-P-C4' energy: -165.000 flat angles P-C4'-P energy: -114.217 tors. eta vs tors. theta energy: -256.215 Dist. restrs. and SS energy: 48.457 (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: 129 Temperature: 1.050000 Total energy: -2587.380648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2587.380648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2652.257683 (E_RNA) where: Base-Base interactions energy: -1817.145 where: short stacking energy: -784.626 Base-Backbone interact. energy: -1.752 local terms energy: -833.360393 where: bonds (distance) C4'-P energy: -144.210 bonds (distance) P-C4' energy: -149.762 flat angles C4'-P-C4' energy: -177.719 flat angles P-C4'-P energy: -111.106 tors. eta vs tors. theta energy: -250.563 Dist. restrs. and SS energy: 64.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -2440.135625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2440.135625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2493.233039 (E_RNA) where: Base-Base interactions energy: -1723.755 where: short stacking energy: -728.112 Base-Backbone interact. energy: -1.908 local terms energy: -767.570700 where: bonds (distance) C4'-P energy: -148.806 bonds (distance) P-C4' energy: -131.754 flat angles C4'-P-C4' energy: -158.102 flat angles P-C4'-P energy: -99.025 tors. eta vs tors. theta energy: -229.883 Dist. restrs. and SS energy: 53.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -2356.174392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2356.174392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2405.553310 (E_RNA) where: Base-Base interactions energy: -1650.284 where: short stacking energy: -688.558 Base-Backbone interact. energy: -1.825 local terms energy: -753.444470 where: bonds (distance) C4'-P energy: -147.403 bonds (distance) P-C4' energy: -138.323 flat angles C4'-P-C4' energy: -160.747 flat angles P-C4'-P energy: -104.510 tors. eta vs tors. theta energy: -202.462 Dist. restrs. and SS energy: 49.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -2265.228326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2265.228326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2325.469438 (E_RNA) where: Base-Base interactions energy: -1595.902 where: short stacking energy: -653.691 Base-Backbone interact. energy: -4.743 local terms energy: -724.824820 where: bonds (distance) C4'-P energy: -123.352 bonds (distance) P-C4' energy: -145.477 flat angles C4'-P-C4' energy: -149.262 flat angles P-C4'-P energy: -106.292 tors. eta vs tors. theta energy: -200.442 Dist. restrs. and SS energy: 60.241 (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: 4 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -2061.496872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.496872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.824549 (E_RNA) where: Base-Base interactions energy: -1445.851 where: short stacking energy: -577.290 Base-Backbone interact. energy: -0.439 local terms energy: -669.534427 where: bonds (distance) C4'-P energy: -135.169 bonds (distance) P-C4' energy: -144.321 flat angles C4'-P-C4' energy: -131.116 flat angles P-C4'-P energy: -95.391 tors. eta vs tors. theta energy: -163.538 Dist. restrs. and SS energy: 54.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -2026.121414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.121414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.298511 (E_RNA) where: Base-Base interactions energy: -1392.979 where: short stacking energy: -565.673 Base-Backbone interact. energy: 2.422 local terms energy: -688.741565 where: bonds (distance) C4'-P energy: -131.458 bonds (distance) P-C4' energy: -148.999 flat angles C4'-P-C4' energy: -151.289 flat angles P-C4'-P energy: -84.794 tors. eta vs tors. theta energy: -172.202 Dist. restrs. and SS energy: 53.177 (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: 7 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -1878.941278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.941278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.882546 (E_RNA) where: Base-Base interactions energy: -1336.120 where: short stacking energy: -541.410 Base-Backbone interact. energy: -1.389 local terms energy: -609.373314 where: bonds (distance) C4'-P energy: -118.017 bonds (distance) P-C4' energy: -127.484 flat angles C4'-P-C4' energy: -138.492 flat angles P-C4'-P energy: -78.442 tors. eta vs tors. theta energy: -146.938 Dist. restrs. and SS energy: 67.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -2913.755916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2913.755916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2959.551381 (E_RNA) where: Base-Base interactions energy: -2079.714 where: short stacking energy: -868.514 Base-Backbone interact. energy: -0.286 local terms energy: -879.551095 where: bonds (distance) C4'-P energy: -146.156 bonds (distance) P-C4' energy: -158.147 flat angles C4'-P-C4' energy: -180.144 flat angles P-C4'-P energy: -134.160 tors. eta vs tors. theta energy: -260.946 Dist. restrs. and SS energy: 45.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -2810.553994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2810.553994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2859.173099 (E_RNA) where: Base-Base interactions energy: -1992.657 where: short stacking energy: -841.734 Base-Backbone interact. energy: 0.765 local terms energy: -867.281153 where: bonds (distance) C4'-P energy: -145.417 bonds (distance) P-C4' energy: -169.120 flat angles C4'-P-C4' energy: -170.159 flat angles P-C4'-P energy: -126.320 tors. eta vs tors. theta energy: -256.264 Dist. restrs. and SS energy: 48.619 (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: 1 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -2737.781120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2737.781120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2793.327845 (E_RNA) where: Base-Base interactions energy: -1922.319 where: short stacking energy: -831.762 Base-Backbone interact. energy: -3.256 local terms energy: -867.753017 where: bonds (distance) C4'-P energy: -160.887 bonds (distance) P-C4' energy: -157.468 flat angles C4'-P-C4' energy: -174.242 flat angles P-C4'-P energy: -113.736 tors. eta vs tors. theta energy: -261.420 Dist. restrs. and SS energy: 55.547 (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: 6 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -2619.527088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2619.527088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2666.835244 (E_RNA) where: Base-Base interactions energy: -1840.852 where: short stacking energy: -767.626 Base-Backbone interact. energy: -2.813 local terms energy: -823.170304 where: bonds (distance) C4'-P energy: -154.482 bonds (distance) P-C4' energy: -148.267 flat angles C4'-P-C4' energy: -173.146 flat angles P-C4'-P energy: -112.040 tors. eta vs tors. theta energy: -235.235 Dist. restrs. and SS energy: 47.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -2449.483638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2449.483638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2505.142748 (E_RNA) where: Base-Base interactions energy: -1709.795 where: short stacking energy: -742.410 Base-Backbone interact. energy: -0.339 local terms energy: -795.009015 where: bonds (distance) C4'-P energy: -151.417 bonds (distance) P-C4' energy: -142.563 flat angles C4'-P-C4' energy: -167.715 flat angles P-C4'-P energy: -108.268 tors. eta vs tors. theta energy: -225.046 Dist. restrs. and SS energy: 55.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -2349.567694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2349.567694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2399.499858 (E_RNA) where: Base-Base interactions energy: -1664.352 where: short stacking energy: -698.297 Base-Backbone interact. energy: -0.450 local terms energy: -734.697604 where: bonds (distance) C4'-P energy: -149.189 bonds (distance) P-C4' energy: -140.951 flat angles C4'-P-C4' energy: -137.376 flat angles P-C4'-P energy: -95.965 tors. eta vs tors. theta energy: -211.218 Dist. restrs. and SS energy: 49.932 (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: 8 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -2272.944971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.944971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.514215 (E_RNA) where: Base-Base interactions energy: -1548.051 where: short stacking energy: -648.286 Base-Backbone interact. energy: -3.238 local terms energy: -775.225742 where: bonds (distance) C4'-P energy: -158.426 bonds (distance) P-C4' energy: -141.727 flat angles C4'-P-C4' energy: -167.045 flat angles P-C4'-P energy: -103.409 tors. eta vs tors. theta energy: -204.620 Dist. restrs. and SS energy: 53.569 (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: 130 Temperature: 1.250000 Total energy: -2051.608446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.608446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.852415 (E_RNA) where: Base-Base interactions energy: -1437.024 where: short stacking energy: -617.612 Base-Backbone interact. energy: 1.179 local terms energy: -672.007986 where: bonds (distance) C4'-P energy: -126.591 bonds (distance) P-C4' energy: -138.825 flat angles C4'-P-C4' energy: -145.163 flat angles P-C4'-P energy: -101.662 tors. eta vs tors. theta energy: -159.768 Dist. restrs. and SS energy: 56.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -1988.731886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.731886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.494502 (E_RNA) where: Base-Base interactions energy: -1385.302 where: short stacking energy: -578.099 Base-Backbone interact. energy: -1.248 local terms energy: -666.944473 where: bonds (distance) C4'-P energy: -134.275 bonds (distance) P-C4' energy: -143.254 flat angles C4'-P-C4' energy: -131.829 flat angles P-C4'-P energy: -96.742 tors. eta vs tors. theta energy: -160.845 Dist. restrs. and SS energy: 64.763 (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: 7 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -1906.974074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.974074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.422057 (E_RNA) where: Base-Base interactions energy: -1336.664 where: short stacking energy: -550.137 Base-Backbone interact. energy: 0.257 local terms energy: -642.015295 where: bonds (distance) C4'-P energy: -102.981 bonds (distance) P-C4' energy: -137.834 flat angles C4'-P-C4' energy: -159.960 flat angles P-C4'-P energy: -86.734 tors. eta vs tors. theta energy: -154.507 Dist. restrs. and SS energy: 71.448 (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: 5 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -2918.502731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2918.502731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2968.897445 (E_RNA) where: Base-Base interactions energy: -2068.058 where: short stacking energy: -888.356 Base-Backbone interact. energy: -3.456 local terms energy: -897.383973 where: bonds (distance) C4'-P energy: -164.212 bonds (distance) P-C4' energy: -147.053 flat angles C4'-P-C4' energy: -186.512 flat angles P-C4'-P energy: -131.628 tors. eta vs tors. theta energy: -267.979 Dist. restrs. and SS energy: 50.395 (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: 3 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -2832.103412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2832.103412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2887.441629 (E_RNA) where: Base-Base interactions energy: -1997.247 where: short stacking energy: -868.611 Base-Backbone interact. energy: -3.762 local terms energy: -886.431967 where: bonds (distance) C4'-P energy: -156.054 bonds (distance) P-C4' energy: -153.128 flat angles C4'-P-C4' energy: -186.456 flat angles P-C4'-P energy: -124.857 tors. eta vs tors. theta energy: -265.937 Dist. restrs. and SS energy: 55.338 (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: 1 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -2727.928446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2727.928446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2776.468421 (E_RNA) where: Base-Base interactions energy: -1919.568 where: short stacking energy: -821.641 Base-Backbone interact. energy: -1.611 local terms energy: -855.288659 where: bonds (distance) C4'-P energy: -151.966 bonds (distance) P-C4' energy: -155.119 flat angles C4'-P-C4' energy: -173.296 flat angles P-C4'-P energy: -116.052 tors. eta vs tors. theta energy: -258.855 Dist. restrs. and SS energy: 48.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -2615.473246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2615.473246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2665.224087 (E_RNA) where: Base-Base interactions energy: -1825.558 where: short stacking energy: -755.215 Base-Backbone interact. energy: -2.267 local terms energy: -837.399430 where: bonds (distance) C4'-P energy: -154.854 bonds (distance) P-C4' energy: -161.590 flat angles C4'-P-C4' energy: -173.051 flat angles P-C4'-P energy: -110.426 tors. eta vs tors. theta energy: -237.477 Dist. restrs. and SS energy: 49.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -2447.918763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2447.918763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2506.056383 (E_RNA) where: Base-Base interactions energy: -1693.189 where: short stacking energy: -737.266 Base-Backbone interact. energy: -3.611 local terms energy: -809.256472 where: bonds (distance) C4'-P energy: -149.669 bonds (distance) P-C4' energy: -154.509 flat angles C4'-P-C4' energy: -158.343 flat angles P-C4'-P energy: -111.897 tors. eta vs tors. theta energy: -234.838 Dist. restrs. and SS energy: 58.138 (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: 131 Temperature: 1.150000 Total energy: -2359.418897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2359.418897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2407.149173 (E_RNA) where: Base-Base interactions energy: -1676.132 where: short stacking energy: -696.691 Base-Backbone interact. energy: 1.509 local terms energy: -732.525315 where: bonds (distance) C4'-P energy: -129.413 bonds (distance) P-C4' energy: -145.005 flat angles C4'-P-C4' energy: -159.121 flat angles P-C4'-P energy: -99.864 tors. eta vs tors. theta energy: -199.123 Dist. restrs. and SS energy: 47.730 (S_DIST_RNA) chem. 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: -2251.261781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.261781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.367719 (E_RNA) where: Base-Base interactions energy: -1588.462 where: short stacking energy: -658.256 Base-Backbone interact. energy: -2.943 local terms energy: -716.963440 where: bonds (distance) C4'-P energy: -124.658 bonds (distance) P-C4' energy: -130.132 flat angles C4'-P-C4' energy: -168.251 flat angles P-C4'-P energy: -93.777 tors. eta vs tors. theta energy: -200.146 Dist. restrs. and SS energy: 57.106 (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: 10 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -2139.407288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.407288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.615669 (E_RNA) where: Base-Base interactions energy: -1524.987 where: short stacking energy: -645.803 Base-Backbone interact. energy: 4.879 local terms energy: -679.507610 where: bonds (distance) C4'-P energy: -130.074 bonds (distance) P-C4' energy: -132.099 flat angles C4'-P-C4' energy: -136.533 flat angles P-C4'-P energy: -101.241 tors. eta vs tors. theta energy: -179.561 Dist. restrs. and SS energy: 60.208 (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: 131 Temperature: 1.300000 Total energy: -1870.103777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.103777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.955146 (E_RNA) where: Base-Base interactions energy: -1324.815 where: short stacking energy: -553.467 Base-Backbone interact. energy: 0.842 local terms energy: -615.981622 where: bonds (distance) C4'-P energy: -123.805 bonds (distance) P-C4' energy: -120.646 flat angles C4'-P-C4' energy: -133.440 flat angles P-C4'-P energy: -99.243 tors. eta vs tors. theta energy: -138.847 Dist. restrs. and SS energy: 69.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -1885.810912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.810912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.547059 (E_RNA) where: Base-Base interactions energy: -1364.207 where: short stacking energy: -551.171 Base-Backbone interact. energy: 1.575 local terms energy: -584.915060 where: bonds (distance) C4'-P energy: -117.278 bonds (distance) P-C4' energy: -128.632 flat angles C4'-P-C4' energy: -116.848 flat angles P-C4'-P energy: -74.362 tors. eta vs tors. theta energy: -147.796 Dist. restrs. and SS energy: 61.736 (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: 5 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -2926.929675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2926.929675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2974.999805 (E_RNA) where: Base-Base interactions energy: -2077.821 where: short stacking energy: -907.082 Base-Backbone interact. energy: -3.629 local terms energy: -893.549677 where: bonds (distance) C4'-P energy: -160.597 bonds (distance) P-C4' energy: -160.314 flat angles C4'-P-C4' energy: -189.524 flat angles P-C4'-P energy: -116.628 tors. eta vs tors. theta energy: -266.486 Dist. restrs. and SS energy: 48.070 (S_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: 132 Temperature: 0.950000 Total energy: -2809.424073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2809.424073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2861.322167 (E_RNA) where: Base-Base interactions energy: -1975.387 where: short stacking energy: -850.603 Base-Backbone interact. energy: -3.559 local terms energy: -882.376779 where: bonds (distance) C4'-P energy: -154.937 bonds (distance) P-C4' energy: -160.883 flat angles C4'-P-C4' energy: -184.932 flat angles P-C4'-P energy: -118.318 tors. eta vs tors. theta energy: -263.307 Dist. restrs. and SS energy: 51.898 (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: 1 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -2728.699870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2728.699870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2782.014952 (E_RNA) where: Base-Base interactions energy: -1909.415 where: short stacking energy: -800.177 Base-Backbone interact. energy: -2.789 local terms energy: -869.811267 where: bonds (distance) C4'-P energy: -144.947 bonds (distance) P-C4' energy: -148.235 flat angles C4'-P-C4' energy: -181.103 flat angles P-C4'-P energy: -130.572 tors. eta vs tors. theta energy: -264.954 Dist. restrs. and SS energy: 53.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -2577.812224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2577.812224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2629.074894 (E_RNA) where: Base-Base interactions energy: -1793.324 where: short stacking energy: -746.339 Base-Backbone interact. energy: -0.640 local terms energy: -835.111077 where: bonds (distance) C4'-P energy: -138.093 bonds (distance) P-C4' energy: -169.612 flat angles C4'-P-C4' energy: -173.383 flat angles P-C4'-P energy: -117.321 tors. eta vs tors. theta energy: -236.703 Dist. restrs. and SS energy: 51.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -2457.764465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.764465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2501.727441 (E_RNA) where: Base-Base interactions energy: -1718.818 where: short stacking energy: -739.016 Base-Backbone interact. energy: -2.130 local terms energy: -780.779854 where: bonds (distance) C4'-P energy: -149.551 bonds (distance) P-C4' energy: -152.694 flat angles C4'-P-C4' energy: -155.197 flat angles P-C4'-P energy: -96.971 tors. eta vs tors. theta energy: -226.367 Dist. restrs. and SS energy: 43.963 (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: 9 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -2343.049768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2343.049768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2392.316849 (E_RNA) where: Base-Base interactions energy: -1624.243 where: short stacking energy: -718.854 Base-Backbone interact. energy: 0.268 local terms energy: -768.341829 where: bonds (distance) C4'-P energy: -141.940 bonds (distance) P-C4' energy: -136.930 flat angles C4'-P-C4' energy: -178.671 flat angles P-C4'-P energy: -100.719 tors. eta vs tors. theta energy: -210.083 Dist. restrs. and SS energy: 49.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -2238.125071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.125071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.171442 (E_RNA) where: Base-Base interactions energy: -1568.190 where: short stacking energy: -672.476 Base-Backbone interact. energy: -2.786 local terms energy: -717.195326 where: bonds (distance) C4'-P energy: -147.348 bonds (distance) P-C4' energy: -127.335 flat angles C4'-P-C4' energy: -150.914 flat angles P-C4'-P energy: -102.603 tors. eta vs tors. theta energy: -188.995 Dist. restrs. and SS energy: 50.046 (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: 10 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -2092.777266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.777266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.901227 (E_RNA) where: Base-Base interactions energy: -1493.523 where: short stacking energy: -616.213 Base-Backbone interact. energy: -0.218 local terms energy: -654.160344 where: bonds (distance) C4'-P energy: -124.529 bonds (distance) P-C4' energy: -130.221 flat angles C4'-P-C4' energy: -145.129 flat angles P-C4'-P energy: -83.994 tors. eta vs tors. theta energy: -170.286 Dist. restrs. and SS energy: 55.124 (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: 7 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -1995.301412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.301412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.490133 (E_RNA) where: Base-Base interactions energy: -1403.367 where: short stacking energy: -598.620 Base-Backbone interact. energy: -2.546 local terms energy: -647.576797 where: bonds (distance) C4'-P energy: -111.992 bonds (distance) P-C4' energy: -124.310 flat angles C4'-P-C4' energy: -134.105 flat angles P-C4'-P energy: -97.434 tors. eta vs tors. theta energy: -179.736 Dist. restrs. and SS energy: 58.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -1850.176556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.176556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.998130 (E_RNA) where: Base-Base interactions energy: -1314.500 where: short stacking energy: -554.857 Base-Backbone interact. energy: 3.169 local terms energy: -601.666719 where: bonds (distance) C4'-P energy: -117.242 bonds (distance) P-C4' energy: -146.933 flat angles C4'-P-C4' energy: -129.167 flat angles P-C4'-P energy: -60.750 tors. eta vs tors. theta energy: -147.575 Dist. restrs. and SS energy: 62.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -2933.012914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2933.012914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2982.985135 (E_RNA) where: Base-Base interactions energy: -2061.423 where: short stacking energy: -870.784 Base-Backbone interact. energy: -4.599 local terms energy: -916.962672 where: bonds (distance) C4'-P energy: -158.465 bonds (distance) P-C4' energy: -162.501 flat angles C4'-P-C4' energy: -193.779 flat angles P-C4'-P energy: -132.246 tors. eta vs tors. theta energy: -269.972 Dist. restrs. and SS energy: 49.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -2815.867716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2815.867716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2867.753988 (E_RNA) where: Base-Base interactions energy: -1998.716 where: short stacking energy: -858.840 Base-Backbone interact. energy: 0.031 local terms energy: -869.068778 where: bonds (distance) C4'-P energy: -141.751 bonds (distance) P-C4' energy: -158.372 flat angles C4'-P-C4' energy: -176.127 flat angles P-C4'-P energy: -131.493 tors. eta vs tors. theta energy: -261.325 Dist. restrs. and SS energy: 51.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -2734.977849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2734.977849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2786.973431 (E_RNA) where: Base-Base interactions energy: -1929.469 where: short stacking energy: -832.451 Base-Backbone interact. energy: -3.304 local terms energy: -854.200258 where: bonds (distance) C4'-P energy: -159.507 bonds (distance) P-C4' energy: -143.749 flat angles C4'-P-C4' energy: -185.133 flat angles P-C4'-P energy: -101.090 tors. eta vs tors. theta energy: -264.722 Dist. restrs. and SS energy: 51.996 (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: 6 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -2612.252658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2612.252658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2666.377889 (E_RNA) where: Base-Base interactions energy: -1846.016 where: short stacking energy: -766.489 Base-Backbone interact. energy: -3.458 local terms energy: -816.904098 where: bonds (distance) C4'-P energy: -152.912 bonds (distance) P-C4' energy: -142.328 flat angles C4'-P-C4' energy: -165.632 flat angles P-C4'-P energy: -117.674 tors. eta vs tors. theta energy: -238.358 Dist. restrs. and SS energy: 54.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -2450.421660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2450.421660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2497.285717 (E_RNA) where: Base-Base interactions energy: -1711.738 where: short stacking energy: -747.721 Base-Backbone interact. energy: 0.882 local terms energy: -786.429694 where: bonds (distance) C4'-P energy: -143.791 bonds (distance) P-C4' energy: -148.386 flat angles C4'-P-C4' energy: -169.091 flat angles P-C4'-P energy: -103.518 tors. eta vs tors. theta energy: -221.644 Dist. restrs. and SS energy: 46.864 (S_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: 133 Temperature: 1.150000 Total energy: -2316.943987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.943987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2377.066614 (E_RNA) where: Base-Base interactions energy: -1627.274 where: short stacking energy: -693.344 Base-Backbone interact. energy: 7.599 local terms energy: -757.392015 where: bonds (distance) C4'-P energy: -145.001 bonds (distance) P-C4' energy: -155.666 flat angles C4'-P-C4' energy: -169.149 flat angles P-C4'-P energy: -96.348 tors. eta vs tors. theta energy: -191.228 Dist. restrs. and SS energy: 60.123 (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: 8 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -2273.126266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.126266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.453745 (E_RNA) where: Base-Base interactions energy: -1586.628 where: short stacking energy: -646.096 Base-Backbone interact. energy: 3.493 local terms energy: -736.318654 where: bonds (distance) C4'-P energy: -154.105 bonds (distance) P-C4' energy: -129.634 flat angles C4'-P-C4' energy: -150.045 flat angles P-C4'-P energy: -107.353 tors. eta vs tors. theta energy: -195.181 Dist. restrs. and SS energy: 46.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -2126.752399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.752399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.693565 (E_RNA) where: Base-Base interactions energy: -1496.758 where: short stacking energy: -632.656 Base-Backbone interact. energy: 1.057 local terms energy: -686.992582 where: bonds (distance) C4'-P energy: -128.570 bonds (distance) P-C4' energy: -129.003 flat angles C4'-P-C4' energy: -145.813 flat angles P-C4'-P energy: -97.486 tors. eta vs tors. theta energy: -186.121 Dist. restrs. and SS energy: 55.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -1974.097729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.097729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.673060 (E_RNA) where: Base-Base interactions energy: -1385.299 where: short stacking energy: -560.345 Base-Backbone interact. energy: -0.364 local terms energy: -646.010384 where: bonds (distance) C4'-P energy: -127.586 bonds (distance) P-C4' energy: -103.629 flat angles C4'-P-C4' energy: -149.003 flat angles P-C4'-P energy: -97.821 tors. eta vs tors. theta energy: -167.971 Dist. restrs. and SS energy: 57.575 (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: 133 Temperature: 1.350000 Total energy: -1755.590575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.590575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1819.719594 (E_RNA) where: Base-Base interactions energy: -1240.412 where: short stacking energy: -509.848 Base-Backbone interact. energy: 2.467 local terms energy: -581.774155 where: bonds (distance) C4'-P energy: -117.042 bonds (distance) P-C4' energy: -118.470 flat angles C4'-P-C4' energy: -129.083 flat angles P-C4'-P energy: -85.046 tors. eta vs tors. theta energy: -132.135 Dist. restrs. and SS energy: 64.129 (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: 5 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -2977.814683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2977.814683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3028.730818 (E_RNA) where: Base-Base interactions energy: -2109.246 where: short stacking energy: -896.451 Base-Backbone interact. energy: -2.186 local terms energy: -917.299356 where: bonds (distance) C4'-P energy: -157.293 bonds (distance) P-C4' energy: -158.081 flat angles C4'-P-C4' energy: -182.946 flat angles P-C4'-P energy: -144.367 tors. eta vs tors. theta energy: -274.613 Dist. restrs. and SS energy: 50.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -2807.510203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2807.510203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2864.453778 (E_RNA) where: Base-Base interactions energy: -1971.624 where: short stacking energy: -838.604 Base-Backbone interact. energy: -2.291 local terms energy: -890.538712 where: bonds (distance) C4'-P energy: -166.627 bonds (distance) P-C4' energy: -168.810 flat angles C4'-P-C4' energy: -180.268 flat angles P-C4'-P energy: -112.104 tors. eta vs tors. theta energy: -262.729 Dist. restrs. and SS energy: 56.944 (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: 1 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -2704.802447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2704.802447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2756.111661 (E_RNA) where: Base-Base interactions energy: -1881.632 where: short stacking energy: -813.740 Base-Backbone interact. energy: -7.650 local terms energy: -866.829097 where: bonds (distance) C4'-P energy: -148.300 bonds (distance) P-C4' energy: -150.352 flat angles C4'-P-C4' energy: -181.254 flat angles P-C4'-P energy: -126.160 tors. eta vs tors. theta energy: -260.762 Dist. restrs. and SS energy: 51.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -2642.447628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2642.447628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2696.414904 (E_RNA) where: Base-Base interactions energy: -1872.012 where: short stacking energy: -784.521 Base-Backbone interact. energy: 1.035 local terms energy: -825.437490 where: bonds (distance) C4'-P energy: -152.241 bonds (distance) P-C4' energy: -149.115 flat angles C4'-P-C4' energy: -174.523 flat angles P-C4'-P energy: -106.212 tors. eta vs tors. theta energy: -243.347 Dist. restrs. and SS energy: 53.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -2421.452942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2421.452942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2468.257630 (E_RNA) where: Base-Base interactions energy: -1684.866 where: short stacking energy: -735.003 Base-Backbone interact. energy: -3.006 local terms energy: -780.386074 where: bonds (distance) C4'-P energy: -131.640 bonds (distance) P-C4' energy: -138.141 flat angles C4'-P-C4' energy: -169.243 flat angles P-C4'-P energy: -113.734 tors. eta vs tors. theta energy: -227.628 Dist. restrs. and SS energy: 46.805 (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: 9 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -2311.656359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2311.656359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2364.037446 (E_RNA) where: Base-Base interactions energy: -1628.623 where: short stacking energy: -705.345 Base-Backbone interact. energy: 1.581 local terms energy: -736.996228 where: bonds (distance) C4'-P energy: -147.518 bonds (distance) P-C4' energy: -154.645 flat angles C4'-P-C4' energy: -155.573 flat angles P-C4'-P energy: -85.369 tors. eta vs tors. theta energy: -193.891 Dist. restrs. and SS energy: 52.381 (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: 8 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -2237.451923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.451923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.422958 (E_RNA) where: Base-Base interactions energy: -1562.255 where: short stacking energy: -663.325 Base-Backbone interact. energy: -0.626 local terms energy: -727.541782 where: bonds (distance) C4'-P energy: -143.491 bonds (distance) P-C4' energy: -126.157 flat angles C4'-P-C4' energy: -151.330 flat angles P-C4'-P energy: -104.797 tors. eta vs tors. theta energy: -201.767 Dist. restrs. and SS energy: 52.971 (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: 134 Temperature: 1.250000 Total energy: -2134.877431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.877431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.282255 (E_RNA) where: Base-Base interactions energy: -1506.745 where: short stacking energy: -616.171 Base-Backbone interact. energy: -0.166 local terms energy: -683.371674 where: bonds (distance) C4'-P energy: -136.023 bonds (distance) P-C4' energy: -139.287 flat angles C4'-P-C4' energy: -140.501 flat angles P-C4'-P energy: -93.264 tors. eta vs tors. theta energy: -174.297 Dist. restrs. and SS energy: 55.405 (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: 7 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -1979.989581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.989581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.740695 (E_RNA) where: Base-Base interactions energy: -1412.323 where: short stacking energy: -595.510 Base-Backbone interact. energy: 2.134 local terms energy: -624.551988 where: bonds (distance) C4'-P energy: -126.219 bonds (distance) P-C4' energy: -116.651 flat angles C4'-P-C4' energy: -126.172 flat angles P-C4'-P energy: -89.203 tors. eta vs tors. theta energy: -166.307 Dist. restrs. and SS energy: 54.751 (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: 4 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -1872.843584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.843584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.175912 (E_RNA) where: Base-Base interactions energy: -1314.033 where: short stacking energy: -535.224 Base-Backbone interact. energy: -0.141 local terms energy: -626.001326 where: bonds (distance) C4'-P energy: -118.573 bonds (distance) P-C4' energy: -131.798 flat angles C4'-P-C4' energy: -156.136 flat angles P-C4'-P energy: -77.805 tors. eta vs tors. theta energy: -141.689 Dist. restrs. and SS energy: 67.332 (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: 5 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -2918.094202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2918.094202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2969.290363 (E_RNA) where: Base-Base interactions energy: -2063.895 where: short stacking energy: -875.481 Base-Backbone interact. energy: -3.998 local terms energy: -901.397138 where: bonds (distance) C4'-P energy: -148.768 bonds (distance) P-C4' energy: -166.332 flat angles C4'-P-C4' energy: -195.018 flat angles P-C4'-P energy: -126.637 tors. eta vs tors. theta energy: -264.642 Dist. restrs. and SS energy: 51.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -2830.823768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2830.823768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2880.153249 (E_RNA) where: Base-Base interactions energy: -1984.424 where: short stacking energy: -836.971 Base-Backbone interact. energy: -0.629 local terms energy: -895.100448 where: bonds (distance) C4'-P energy: -169.086 bonds (distance) P-C4' energy: -152.608 flat angles C4'-P-C4' energy: -195.102 flat angles P-C4'-P energy: -125.784 tors. eta vs tors. theta energy: -252.520 Dist. restrs. and SS energy: 49.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -2744.696597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2744.696597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2796.126452 (E_RNA) where: Base-Base interactions energy: -1951.937 where: short stacking energy: -834.518 Base-Backbone interact. energy: -2.385 local terms energy: -841.804594 where: bonds (distance) C4'-P energy: -150.403 bonds (distance) P-C4' energy: -156.632 flat angles C4'-P-C4' energy: -177.057 flat angles P-C4'-P energy: -108.711 tors. eta vs tors. theta energy: -249.002 Dist. restrs. and SS energy: 51.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -2608.755944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2608.755944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2657.190715 (E_RNA) where: Base-Base interactions energy: -1832.861 where: short stacking energy: -779.506 Base-Backbone interact. energy: 0.510 local terms energy: -824.839972 where: bonds (distance) C4'-P energy: -150.188 bonds (distance) P-C4' energy: -144.229 flat angles C4'-P-C4' energy: -178.586 flat angles P-C4'-P energy: -109.666 tors. eta vs tors. theta energy: -242.170 Dist. restrs. and SS energy: 48.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -2453.178401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.178401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2500.595894 (E_RNA) where: Base-Base interactions energy: -1720.285 where: short stacking energy: -740.573 Base-Backbone interact. energy: -3.337 local terms energy: -776.973941 where: bonds (distance) C4'-P energy: -135.598 bonds (distance) P-C4' energy: -137.886 flat angles C4'-P-C4' energy: -168.720 flat angles P-C4'-P energy: -112.539 tors. eta vs tors. theta energy: -222.231 Dist. restrs. and SS energy: 47.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -2332.138188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.138188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2384.577337 (E_RNA) where: Base-Base interactions energy: -1631.842 where: short stacking energy: -660.607 Base-Backbone interact. energy: 2.428 local terms energy: -755.163078 where: bonds (distance) C4'-P energy: -133.738 bonds (distance) P-C4' energy: -149.637 flat angles C4'-P-C4' energy: -157.893 flat angles P-C4'-P energy: -109.814 tors. eta vs tors. theta energy: -204.081 Dist. restrs. and SS energy: 52.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -2216.596361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.596361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.574592 (E_RNA) where: Base-Base interactions energy: -1576.558 where: short stacking energy: -672.196 Base-Backbone interact. energy: -3.805 local terms energy: -690.210878 where: bonds (distance) C4'-P energy: -121.817 bonds (distance) P-C4' energy: -132.054 flat angles C4'-P-C4' energy: -144.591 flat angles P-C4'-P energy: -96.409 tors. eta vs tors. theta energy: -195.340 Dist. restrs. and SS energy: 53.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -2102.692073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.692073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.171743 (E_RNA) where: Base-Base interactions energy: -1490.082 where: short stacking energy: -613.823 Base-Backbone interact. energy: -0.141 local terms energy: -664.948496 where: bonds (distance) C4'-P energy: -126.290 bonds (distance) P-C4' energy: -116.146 flat angles C4'-P-C4' energy: -152.666 flat angles P-C4'-P energy: -96.166 tors. eta vs tors. theta energy: -173.680 Dist. restrs. and SS energy: 52.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -2058.052701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.052701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.750056 (E_RNA) where: Base-Base interactions energy: -1461.254 where: short stacking energy: -618.128 Base-Backbone interact. energy: 2.991 local terms energy: -650.487876 where: bonds (distance) C4'-P energy: -127.369 bonds (distance) P-C4' energy: -121.974 flat angles C4'-P-C4' energy: -142.752 flat angles P-C4'-P energy: -81.130 tors. eta vs tors. theta energy: -177.263 Dist. restrs. and SS energy: 50.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -1837.497452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.497452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.068987 (E_RNA) where: Base-Base interactions energy: -1289.871 where: short stacking energy: -537.449 Base-Backbone interact. energy: 3.343 local terms energy: -612.541107 where: bonds (distance) C4'-P energy: -115.295 bonds (distance) P-C4' energy: -129.603 flat angles C4'-P-C4' energy: -151.859 flat angles P-C4'-P energy: -83.522 tors. eta vs tors. theta energy: -132.262 Dist. restrs. and SS energy: 61.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -2961.434780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2961.434780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3008.537612 (E_RNA) where: Base-Base interactions energy: -2099.058 where: short stacking energy: -878.755 Base-Backbone interact. energy: -2.913 local terms energy: -906.567191 where: bonds (distance) C4'-P energy: -167.907 bonds (distance) P-C4' energy: -139.872 flat angles C4'-P-C4' energy: -194.924 flat angles P-C4'-P energy: -134.734 tors. eta vs tors. theta energy: -269.130 Dist. restrs. and SS energy: 47.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -2829.937333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2829.937333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2882.697786 (E_RNA) where: Base-Base interactions energy: -1984.620 where: short stacking energy: -868.382 Base-Backbone interact. energy: -0.418 local terms energy: -897.660718 where: bonds (distance) C4'-P energy: -151.666 bonds (distance) P-C4' energy: -164.303 flat angles C4'-P-C4' energy: -182.914 flat angles P-C4'-P energy: -133.576 tors. eta vs tors. theta energy: -265.202 Dist. restrs. and SS energy: 52.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -2701.613139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2701.613139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2748.730590 (E_RNA) where: Base-Base interactions energy: -1891.917 where: short stacking energy: -798.153 Base-Backbone interact. energy: -1.445 local terms energy: -855.368383 where: bonds (distance) C4'-P energy: -152.146 bonds (distance) P-C4' energy: -145.191 flat angles C4'-P-C4' energy: -171.386 flat angles P-C4'-P energy: -126.360 tors. eta vs tors. theta energy: -260.286 Dist. restrs. and SS energy: 47.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -2594.179865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2594.179865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2646.943016 (E_RNA) where: Base-Base interactions energy: -1847.297 where: short stacking energy: -777.310 Base-Backbone interact. energy: -2.451 local terms energy: -797.195138 where: bonds (distance) C4'-P energy: -136.061 bonds (distance) P-C4' energy: -144.748 flat angles C4'-P-C4' energy: -173.758 flat angles P-C4'-P energy: -107.387 tors. eta vs tors. theta energy: -235.241 Dist. restrs. and SS energy: 52.763 (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: 2 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -2504.184022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2504.184022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2547.978427 (E_RNA) where: Base-Base interactions energy: -1758.670 where: short stacking energy: -735.106 Base-Backbone interact. energy: -1.064 local terms energy: -788.243775 where: bonds (distance) C4'-P energy: -145.374 bonds (distance) P-C4' energy: -147.331 flat angles C4'-P-C4' energy: -173.997 flat angles P-C4'-P energy: -95.554 tors. eta vs tors. theta energy: -225.988 Dist. restrs. and SS energy: 43.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -2324.407858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2324.407858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2380.546630 (E_RNA) where: Base-Base interactions energy: -1630.073 where: short stacking energy: -683.429 Base-Backbone interact. energy: 4.942 local terms energy: -755.415579 where: bonds (distance) C4'-P energy: -143.423 bonds (distance) P-C4' energy: -145.445 flat angles C4'-P-C4' energy: -175.849 flat angles P-C4'-P energy: -100.006 tors. eta vs tors. theta energy: -190.694 Dist. restrs. and SS energy: 56.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -2272.998073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.998073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2333.160124 (E_RNA) where: Base-Base interactions energy: -1626.555 where: short stacking energy: -673.582 Base-Backbone interact. energy: -0.622 local terms energy: -705.982332 where: bonds (distance) C4'-P energy: -143.071 bonds (distance) P-C4' energy: -114.646 flat angles C4'-P-C4' energy: -146.283 flat angles P-C4'-P energy: -89.496 tors. eta vs tors. theta energy: -212.486 Dist. restrs. and SS energy: 60.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -2109.390953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.390953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.343019 (E_RNA) where: Base-Base interactions energy: -1511.474 where: short stacking energy: -602.298 Base-Backbone interact. energy: -3.331 local terms energy: -663.537676 where: bonds (distance) C4'-P energy: -145.856 bonds (distance) P-C4' energy: -125.277 flat angles C4'-P-C4' energy: -120.646 flat angles P-C4'-P energy: -93.785 tors. eta vs tors. theta energy: -177.973 Dist. restrs. and SS energy: 68.952 (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: 7 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -2051.944299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.944299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.234330 (E_RNA) where: Base-Base interactions energy: -1429.599 where: short stacking energy: -571.300 Base-Backbone interact. energy: 2.233 local terms energy: -676.867575 where: bonds (distance) C4'-P energy: -153.109 bonds (distance) P-C4' energy: -108.214 flat angles C4'-P-C4' energy: -145.887 flat angles P-C4'-P energy: -99.399 tors. eta vs tors. theta energy: -170.259 Dist. restrs. and SS energy: 52.290 (S_DIST_RNA) chem. 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: -1846.557873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.557873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.658382 (E_RNA) where: Base-Base interactions energy: -1332.641 where: short stacking energy: -558.820 Base-Backbone interact. energy: 0.692 local terms energy: -579.709501 where: bonds (distance) C4'-P energy: -120.869 bonds (distance) P-C4' energy: -121.112 flat angles C4'-P-C4' energy: -124.935 flat angles P-C4'-P energy: -67.415 tors. eta vs tors. theta energy: -145.378 Dist. restrs. and SS energy: 65.101 (S_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: 137 Temperature: 0.900000 Total energy: -2914.577574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2914.577574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2969.237279 (E_RNA) where: Base-Base interactions energy: -2033.380 where: short stacking energy: -894.859 Base-Backbone interact. energy: 2.759 local terms energy: -938.616473 where: bonds (distance) C4'-P energy: -164.163 bonds (distance) P-C4' energy: -174.073 flat angles C4'-P-C4' energy: -196.673 flat angles P-C4'-P energy: -135.069 tors. eta vs tors. theta energy: -268.639 Dist. restrs. and SS energy: 54.660 (S_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: 137 Temperature: 0.950000 Total energy: -2836.999950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2836.999950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2882.950099 (E_RNA) where: Base-Base interactions energy: -1976.098 where: short stacking energy: -854.233 Base-Backbone interact. energy: 1.418 local terms energy: -908.269601 where: bonds (distance) C4'-P energy: -167.508 bonds (distance) P-C4' energy: -161.672 flat angles C4'-P-C4' energy: -184.531 flat angles P-C4'-P energy: -128.943 tors. eta vs tors. theta energy: -265.615 Dist. restrs. and SS energy: 45.950 (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: 1 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -2711.076271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2711.076271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2759.202892 (E_RNA) where: Base-Base interactions energy: -1873.874 where: short stacking energy: -794.945 Base-Backbone interact. energy: -4.671 local terms energy: -880.657701 where: bonds (distance) C4'-P energy: -160.731 bonds (distance) P-C4' energy: -156.069 flat angles C4'-P-C4' energy: -185.401 flat angles P-C4'-P energy: -120.153 tors. eta vs tors. theta energy: -258.303 Dist. restrs. and SS energy: 48.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -2593.849086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2593.849086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2640.485641 (E_RNA) where: Base-Base interactions energy: -1838.647 where: short stacking energy: -767.622 Base-Backbone interact. energy: -0.959 local terms energy: -800.879204 where: bonds (distance) C4'-P energy: -134.498 bonds (distance) P-C4' energy: -154.830 flat angles C4'-P-C4' energy: -171.994 flat angles P-C4'-P energy: -98.609 tors. eta vs tors. theta energy: -240.948 Dist. restrs. and SS energy: 46.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -2446.468708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2446.468708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2496.314060 (E_RNA) where: Base-Base interactions energy: -1698.607 where: short stacking energy: -748.731 Base-Backbone interact. energy: -4.662 local terms energy: -793.045067 where: bonds (distance) C4'-P energy: -128.631 bonds (distance) P-C4' energy: -145.359 flat angles C4'-P-C4' energy: -167.389 flat angles P-C4'-P energy: -120.775 tors. eta vs tors. theta energy: -230.891 Dist. restrs. and SS energy: 49.845 (S_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: 137 Temperature: 1.150000 Total energy: -2291.920119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.920119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2339.108351 (E_RNA) where: Base-Base interactions energy: -1589.381 where: short stacking energy: -667.457 Base-Backbone interact. energy: -0.932 local terms energy: -748.795890 where: bonds (distance) C4'-P energy: -144.589 bonds (distance) P-C4' energy: -150.132 flat angles C4'-P-C4' energy: -157.880 flat angles P-C4'-P energy: -101.998 tors. eta vs tors. theta energy: -194.197 Dist. restrs. and SS energy: 47.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -2247.082661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.082661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.046240 (E_RNA) where: Base-Base interactions energy: -1604.590 where: short stacking energy: -684.958 Base-Backbone interact. energy: 1.067 local terms energy: -701.522721 where: bonds (distance) C4'-P energy: -99.697 bonds (distance) P-C4' energy: -152.426 flat angles C4'-P-C4' energy: -159.570 flat angles P-C4'-P energy: -95.482 tors. eta vs tors. theta energy: -194.348 Dist. restrs. and SS energy: 57.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -2143.429722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.429722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.287414 (E_RNA) where: Base-Base interactions energy: -1520.744 where: short stacking energy: -639.387 Base-Backbone interact. energy: 8.917 local terms energy: -688.459971 where: bonds (distance) C4'-P energy: -126.105 bonds (distance) P-C4' energy: -127.950 flat angles C4'-P-C4' energy: -149.763 flat angles P-C4'-P energy: -104.419 tors. eta vs tors. theta energy: -180.223 Dist. restrs. and SS energy: 56.858 (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: 137 Temperature: 1.300000 Total energy: -1986.163208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.163208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.024190 (E_RNA) where: Base-Base interactions energy: -1408.677 where: short stacking energy: -573.092 Base-Backbone interact. energy: 0.152 local terms energy: -631.498595 where: bonds (distance) C4'-P energy: -113.906 bonds (distance) P-C4' energy: -111.943 flat angles C4'-P-C4' energy: -149.012 flat angles P-C4'-P energy: -91.305 tors. eta vs tors. theta energy: -165.333 Dist. restrs. and SS energy: 53.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -1842.045277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.045277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.589149 (E_RNA) where: Base-Base interactions energy: -1303.216 where: short stacking energy: -526.182 Base-Backbone interact. energy: -1.624 local terms energy: -601.749348 where: bonds (distance) C4'-P energy: -122.444 bonds (distance) P-C4' energy: -145.576 flat angles C4'-P-C4' energy: -121.747 flat angles P-C4'-P energy: -73.303 tors. eta vs tors. theta energy: -138.680 Dist. restrs. and SS energy: 64.544 (S_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: 138 Temperature: 0.900000 Total energy: -2888.510494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2888.510494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2937.060129 (E_RNA) where: Base-Base interactions energy: -2024.367 where: short stacking energy: -864.627 Base-Backbone interact. energy: -1.106 local terms energy: -911.587094 where: bonds (distance) C4'-P energy: -162.696 bonds (distance) P-C4' energy: -162.422 flat angles C4'-P-C4' energy: -187.045 flat angles P-C4'-P energy: -134.811 tors. eta vs tors. theta energy: -264.614 Dist. restrs. and SS energy: 48.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -2834.735523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2834.735523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2879.604662 (E_RNA) where: Base-Base interactions energy: -1981.555 where: short stacking energy: -867.582 Base-Backbone interact. energy: -1.493 local terms energy: -896.556103 where: bonds (distance) C4'-P energy: -159.796 bonds (distance) P-C4' energy: -157.127 flat angles C4'-P-C4' energy: -191.095 flat angles P-C4'-P energy: -122.312 tors. eta vs tors. theta energy: -266.226 Dist. restrs. and SS energy: 44.869 (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: 6 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -2661.892311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2661.892311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2713.144409 (E_RNA) where: Base-Base interactions energy: -1876.903 where: short stacking energy: -772.807 Base-Backbone interact. energy: -4.218 local terms energy: -832.023422 where: bonds (distance) C4'-P energy: -164.253 bonds (distance) P-C4' energy: -139.660 flat angles C4'-P-C4' energy: -183.914 flat angles P-C4'-P energy: -107.289 tors. eta vs tors. theta energy: -236.907 Dist. restrs. and SS energy: 51.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -2611.424275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2611.424275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2662.560678 (E_RNA) where: Base-Base interactions energy: -1844.891 where: short stacking energy: -792.681 Base-Backbone interact. energy: -4.384 local terms energy: -813.285609 where: bonds (distance) C4'-P energy: -148.866 bonds (distance) P-C4' energy: -141.199 flat angles C4'-P-C4' energy: -168.848 flat angles P-C4'-P energy: -109.021 tors. eta vs tors. theta energy: -245.351 Dist. restrs. and SS energy: 51.136 (S_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: 138 Temperature: 1.100000 Total energy: -2438.552671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2438.552671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2489.736399 (E_RNA) where: Base-Base interactions energy: -1705.147 where: short stacking energy: -720.432 Base-Backbone interact. energy: -3.104 local terms energy: -781.486192 where: bonds (distance) C4'-P energy: -141.140 bonds (distance) P-C4' energy: -157.638 flat angles C4'-P-C4' energy: -170.534 flat angles P-C4'-P energy: -105.420 tors. eta vs tors. theta energy: -206.755 Dist. restrs. and SS energy: 51.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -2291.798053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.798053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2342.205509 (E_RNA) where: Base-Base interactions energy: -1602.284 where: short stacking energy: -686.665 Base-Backbone interact. energy: -2.523 local terms energy: -737.398579 where: bonds (distance) C4'-P energy: -142.577 bonds (distance) P-C4' energy: -131.583 flat angles C4'-P-C4' energy: -167.526 flat angles P-C4'-P energy: -95.406 tors. eta vs tors. theta energy: -200.306 Dist. restrs. and SS energy: 50.407 (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: 9 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -2303.741003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.741003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2362.394347 (E_RNA) where: Base-Base interactions energy: -1683.655 where: short stacking energy: -691.328 Base-Backbone interact. energy: 6.044 local terms energy: -684.783759 where: bonds (distance) C4'-P energy: -118.679 bonds (distance) P-C4' energy: -137.881 flat angles C4'-P-C4' energy: -138.099 flat angles P-C4'-P energy: -90.387 tors. eta vs tors. theta energy: -199.738 Dist. restrs. and SS energy: 58.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -2116.301654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.301654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.123942 (E_RNA) where: Base-Base interactions energy: -1457.700 where: short stacking energy: -628.597 Base-Backbone interact. energy: -1.855 local terms energy: -713.569092 where: bonds (distance) C4'-P energy: -142.744 bonds (distance) P-C4' energy: -144.818 flat angles C4'-P-C4' energy: -161.229 flat angles P-C4'-P energy: -79.573 tors. eta vs tors. theta energy: -185.205 Dist. restrs. and SS energy: 56.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -1908.405932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.405932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.448447 (E_RNA) where: Base-Base interactions energy: -1360.094 where: short stacking energy: -583.588 Base-Backbone interact. energy: -1.310 local terms energy: -604.044723 where: bonds (distance) C4'-P energy: -115.389 bonds (distance) P-C4' energy: -121.097 flat angles C4'-P-C4' energy: -138.968 flat angles P-C4'-P energy: -77.952 tors. eta vs tors. theta energy: -150.639 Dist. restrs. and SS energy: 57.043 (S_DIST_RNA) chem. 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: -1859.652862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.652862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.780299 (E_RNA) where: Base-Base interactions energy: -1307.152 where: short stacking energy: -514.524 Base-Backbone interact. energy: 1.804 local terms energy: -615.432455 where: bonds (distance) C4'-P energy: -113.934 bonds (distance) P-C4' energy: -141.444 flat angles C4'-P-C4' energy: -134.051 flat angles P-C4'-P energy: -95.511 tors. eta vs tors. theta energy: -130.492 Dist. restrs. and SS energy: 61.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -2908.680856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2908.680856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2955.648781 (E_RNA) where: Base-Base interactions energy: -2061.782 where: short stacking energy: -885.036 Base-Backbone interact. energy: -1.628 local terms energy: -892.238111 where: bonds (distance) C4'-P energy: -151.805 bonds (distance) P-C4' energy: -160.162 flat angles C4'-P-C4' energy: -186.833 flat angles P-C4'-P energy: -114.611 tors. eta vs tors. theta energy: -278.826 Dist. restrs. and SS energy: 46.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -2807.730432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2807.730432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2856.699240 (E_RNA) where: Base-Base interactions energy: -1983.412 where: short stacking energy: -863.118 Base-Backbone interact. energy: -0.172 local terms energy: -873.115059 where: bonds (distance) C4'-P energy: -144.989 bonds (distance) P-C4' energy: -157.496 flat angles C4'-P-C4' energy: -182.575 flat angles P-C4'-P energy: -127.720 tors. eta vs tors. theta energy: -260.335 Dist. restrs. and SS energy: 48.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -2655.097356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2655.097356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2700.950345 (E_RNA) where: Base-Base interactions energy: -1855.192 where: short stacking energy: -787.169 Base-Backbone interact. energy: -2.179 local terms energy: -843.579458 where: bonds (distance) C4'-P energy: -145.637 bonds (distance) P-C4' energy: -164.770 flat angles C4'-P-C4' energy: -169.133 flat angles P-C4'-P energy: -113.224 tors. eta vs tors. theta energy: -250.815 Dist. restrs. and SS energy: 45.853 (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: 1 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -2608.898838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2608.898838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2660.203745 (E_RNA) where: Base-Base interactions energy: -1826.034 where: short stacking energy: -782.220 Base-Backbone interact. energy: -0.987 local terms energy: -833.182150 where: bonds (distance) C4'-P energy: -145.127 bonds (distance) P-C4' energy: -151.953 flat angles C4'-P-C4' energy: -169.057 flat angles P-C4'-P energy: -125.185 tors. eta vs tors. theta energy: -241.860 Dist. restrs. and SS energy: 51.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -2461.238156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2461.238156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2510.222204 (E_RNA) where: Base-Base interactions energy: -1738.142 where: short stacking energy: -757.049 Base-Backbone interact. energy: -0.588 local terms energy: -771.492025 where: bonds (distance) C4'-P energy: -150.066 bonds (distance) P-C4' energy: -127.626 flat angles C4'-P-C4' energy: -160.256 flat angles P-C4'-P energy: -103.955 tors. eta vs tors. theta energy: -229.590 Dist. restrs. and SS energy: 48.984 (S_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: 139 Temperature: 1.150000 Total energy: -2377.427716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2377.427716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2427.547687 (E_RNA) where: Base-Base interactions energy: -1690.969 where: short stacking energy: -732.110 Base-Backbone interact. energy: -2.277 local terms energy: -734.301799 where: bonds (distance) C4'-P energy: -140.719 bonds (distance) P-C4' energy: -142.323 flat angles C4'-P-C4' energy: -161.262 flat angles P-C4'-P energy: -83.599 tors. eta vs tors. theta energy: -206.399 Dist. restrs. and SS energy: 50.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -2230.191928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.191928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.822345 (E_RNA) where: Base-Base interactions energy: -1561.178 where: short stacking energy: -648.713 Base-Backbone interact. energy: -1.702 local terms energy: -721.942106 where: bonds (distance) C4'-P energy: -150.068 bonds (distance) P-C4' energy: -154.894 flat angles C4'-P-C4' energy: -149.777 flat angles P-C4'-P energy: -80.301 tors. eta vs tors. theta energy: -186.901 Dist. restrs. and SS energy: 54.630 (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: 7 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -2126.836323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.836323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.970812 (E_RNA) where: Base-Base interactions energy: -1483.740 where: short stacking energy: -645.483 Base-Backbone interact. energy: 1.229 local terms energy: -702.459707 where: bonds (distance) C4'-P energy: -113.491 bonds (distance) P-C4' energy: -135.672 flat angles C4'-P-C4' energy: -154.160 flat angles P-C4'-P energy: -93.989 tors. eta vs tors. theta energy: -205.148 Dist. restrs. and SS energy: 58.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -1903.427905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.427905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.987954 (E_RNA) where: Base-Base interactions energy: -1342.197 where: short stacking energy: -567.443 Base-Backbone interact. energy: 1.666 local terms energy: -626.457429 where: bonds (distance) C4'-P energy: -108.291 bonds (distance) P-C4' energy: -144.599 flat angles C4'-P-C4' energy: -153.728 flat angles P-C4'-P energy: -89.232 tors. eta vs tors. theta energy: -130.607 Dist. restrs. and SS energy: 63.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -1911.701791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.701791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.751801 (E_RNA) where: Base-Base interactions energy: -1369.191 where: short stacking energy: -572.909 Base-Backbone interact. energy: -1.841 local terms energy: -599.719931 where: bonds (distance) C4'-P energy: -117.869 bonds (distance) P-C4' energy: -115.492 flat angles C4'-P-C4' energy: -124.131 flat angles P-C4'-P energy: -76.583 tors. eta vs tors. theta energy: -165.646 Dist. restrs. and SS energy: 59.050 (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: 5 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -2914.752181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2914.752181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2960.301734 (E_RNA) where: Base-Base interactions energy: -2046.429 where: short stacking energy: -895.112 Base-Backbone interact. energy: -3.338 local terms energy: -910.534160 where: bonds (distance) C4'-P energy: -157.955 bonds (distance) P-C4' energy: -158.943 flat angles C4'-P-C4' energy: -184.920 flat angles P-C4'-P energy: -130.800 tors. eta vs tors. theta energy: -277.917 Dist. restrs. and SS energy: 45.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -2835.851193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2835.851193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2884.845988 (E_RNA) where: Base-Base interactions energy: -1960.251 where: short stacking energy: -849.450 Base-Backbone interact. energy: -2.055 local terms energy: -922.540510 where: bonds (distance) C4'-P energy: -174.131 bonds (distance) P-C4' energy: -168.516 flat angles C4'-P-C4' energy: -190.877 flat angles P-C4'-P energy: -128.202 tors. eta vs tors. theta energy: -260.814 Dist. restrs. and SS energy: 48.995 (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: 6 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -2689.974287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2689.974287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2742.024167 (E_RNA) where: Base-Base interactions energy: -1885.442 where: short stacking energy: -794.351 Base-Backbone interact. energy: -0.948 local terms energy: -855.633985 where: bonds (distance) C4'-P energy: -155.090 bonds (distance) P-C4' energy: -158.935 flat angles C4'-P-C4' energy: -184.902 flat angles P-C4'-P energy: -120.257 tors. eta vs tors. theta energy: -236.449 Dist. restrs. and SS energy: 52.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -2632.911213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2632.911213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2684.212948 (E_RNA) where: Base-Base interactions energy: -1852.413 where: short stacking energy: -770.788 Base-Backbone interact. energy: -3.466 local terms energy: -828.334562 where: bonds (distance) C4'-P energy: -144.796 bonds (distance) P-C4' energy: -159.794 flat angles C4'-P-C4' energy: -170.265 flat angles P-C4'-P energy: -115.977 tors. eta vs tors. theta energy: -237.503 Dist. restrs. and SS energy: 51.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -2456.321342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.321342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2499.397477 (E_RNA) where: Base-Base interactions energy: -1738.394 where: short stacking energy: -746.412 Base-Backbone interact. energy: -2.340 local terms energy: -758.664083 where: bonds (distance) C4'-P energy: -108.014 bonds (distance) P-C4' energy: -122.705 flat angles C4'-P-C4' energy: -174.527 flat angles P-C4'-P energy: -111.013 tors. eta vs tors. theta energy: -242.404 Dist. restrs. and SS energy: 43.076 (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: 9 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -2343.063685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2343.063685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2388.329433 (E_RNA) where: Base-Base interactions energy: -1660.988 where: short stacking energy: -733.095 Base-Backbone interact. energy: 2.574 local terms energy: -729.916006 where: bonds (distance) C4'-P energy: -114.437 bonds (distance) P-C4' energy: -137.437 flat angles C4'-P-C4' energy: -154.462 flat angles P-C4'-P energy: -103.039 tors. eta vs tors. theta energy: -220.541 Dist. restrs. and SS energy: 45.266 (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: 8 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -2200.500864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.500864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.445047 (E_RNA) where: Base-Base interactions energy: -1545.919 where: short stacking energy: -653.404 Base-Backbone interact. energy: -0.423 local terms energy: -703.103480 where: bonds (distance) C4'-P energy: -124.270 bonds (distance) P-C4' energy: -149.366 flat angles C4'-P-C4' energy: -139.827 flat angles P-C4'-P energy: -103.563 tors. eta vs tors. theta energy: -186.077 Dist. restrs. and SS energy: 48.944 (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: 7 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -2128.336687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.336687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.317805 (E_RNA) where: Base-Base interactions energy: -1490.158 where: short stacking energy: -620.284 Base-Backbone interact. energy: -1.595 local terms energy: -690.564361 where: bonds (distance) C4'-P energy: -120.038 bonds (distance) P-C4' energy: -128.612 flat angles C4'-P-C4' energy: -157.955 flat angles P-C4'-P energy: -103.486 tors. eta vs tors. theta energy: -180.474 Dist. restrs. and SS energy: 53.981 (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: 140 Temperature: 1.300000 Total energy: -2014.523840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.523840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.825092 (E_RNA) where: Base-Base interactions energy: -1440.281 where: short stacking energy: -582.397 Base-Backbone interact. energy: 3.512 local terms energy: -629.055857 where: bonds (distance) C4'-P energy: -117.563 bonds (distance) P-C4' energy: -123.160 flat angles C4'-P-C4' energy: -139.377 flat angles P-C4'-P energy: -89.491 tors. eta vs tors. theta energy: -159.465 Dist. restrs. and SS energy: 51.301 (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: 10 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -1901.840401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.840401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.771297 (E_RNA) where: Base-Base interactions energy: -1358.785 where: short stacking energy: -550.706 Base-Backbone interact. energy: -1.134 local terms energy: -592.852586 where: bonds (distance) C4'-P energy: -119.203 bonds (distance) P-C4' energy: -109.021 flat angles C4'-P-C4' energy: -143.223 flat angles P-C4'-P energy: -73.836 tors. eta vs tors. theta energy: -147.569 Dist. restrs. and SS energy: 50.931 (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: 5 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -2914.267878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2914.267878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2961.677752 (E_RNA) where: Base-Base interactions energy: -2037.703 where: short stacking energy: -867.877 Base-Backbone interact. energy: -0.337 local terms energy: -923.637010 where: bonds (distance) C4'-P energy: -162.367 bonds (distance) P-C4' energy: -162.924 flat angles C4'-P-C4' energy: -191.299 flat angles P-C4'-P energy: -138.689 tors. eta vs tors. theta energy: -268.358 Dist. restrs. and SS energy: 47.410 (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: 3 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -2806.386779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2806.386779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2855.231124 (E_RNA) where: Base-Base interactions energy: -1948.828 where: short stacking energy: -839.070 Base-Backbone interact. energy: -3.287 local terms energy: -903.115888 where: bonds (distance) C4'-P energy: -163.662 bonds (distance) P-C4' energy: -153.410 flat angles C4'-P-C4' energy: -187.927 flat angles P-C4'-P energy: -136.969 tors. eta vs tors. theta energy: -261.148 Dist. restrs. and SS energy: 48.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -2656.192433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2656.192433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2705.409965 (E_RNA) where: Base-Base interactions energy: -1870.114 where: short stacking energy: -763.531 Base-Backbone interact. energy: -1.484 local terms energy: -833.811900 where: bonds (distance) C4'-P energy: -149.838 bonds (distance) P-C4' energy: -151.609 flat angles C4'-P-C4' energy: -178.935 flat angles P-C4'-P energy: -114.769 tors. eta vs tors. theta energy: -238.661 Dist. restrs. and SS energy: 49.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -2647.386907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2647.386907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2700.508446 (E_RNA) where: Base-Base interactions energy: -1883.627 where: short stacking energy: -799.125 Base-Backbone interact. energy: -0.987 local terms energy: -815.893831 where: bonds (distance) C4'-P energy: -139.394 bonds (distance) P-C4' energy: -139.381 flat angles C4'-P-C4' energy: -162.876 flat angles P-C4'-P energy: -123.998 tors. eta vs tors. theta energy: -250.245 Dist. restrs. and SS energy: 53.122 (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: 141 Temperature: 1.100000 Total energy: -2448.292782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2448.292782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2496.779717 (E_RNA) where: Base-Base interactions energy: -1732.994 where: short stacking energy: -750.530 Base-Backbone interact. energy: -2.436 local terms energy: -761.349335 where: bonds (distance) C4'-P energy: -139.033 bonds (distance) P-C4' energy: -130.163 flat angles C4'-P-C4' energy: -152.736 flat angles P-C4'-P energy: -105.814 tors. eta vs tors. theta energy: -233.603 Dist. restrs. and SS energy: 48.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -2334.624714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2334.624714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2388.783634 (E_RNA) where: Base-Base interactions energy: -1655.089 where: short stacking energy: -698.182 Base-Backbone interact. energy: 0.470 local terms energy: -734.164150 where: bonds (distance) C4'-P energy: -132.835 bonds (distance) P-C4' energy: -131.193 flat angles C4'-P-C4' energy: -160.358 flat angles P-C4'-P energy: -103.480 tors. eta vs tors. theta energy: -206.298 Dist. restrs. and SS energy: 54.159 (S_DIST_RNA) chem. 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: -2215.958056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.958056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.693756 (E_RNA) where: Base-Base interactions energy: -1565.818 where: short stacking energy: -660.614 Base-Backbone interact. energy: 5.090 local terms energy: -707.966120 where: bonds (distance) C4'-P energy: -113.974 bonds (distance) P-C4' energy: -151.372 flat angles C4'-P-C4' energy: -154.983 flat angles P-C4'-P energy: -93.986 tors. eta vs tors. theta energy: -193.651 Dist. restrs. and SS energy: 52.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -2068.676683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.676683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.977053 (E_RNA) where: Base-Base interactions energy: -1474.322 where: short stacking energy: -610.618 Base-Backbone interact. energy: -0.438 local terms energy: -651.217290 where: bonds (distance) C4'-P energy: -121.622 bonds (distance) P-C4' energy: -144.086 flat angles C4'-P-C4' energy: -143.193 flat angles P-C4'-P energy: -78.980 tors. eta vs tors. theta energy: -163.337 Dist. restrs. and SS energy: 57.300 (S_DIST_RNA) chem. 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: -1974.127470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.127470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.129085 (E_RNA) where: Base-Base interactions energy: -1405.788 where: short stacking energy: -561.847 Base-Backbone interact. energy: -2.485 local terms energy: -627.855240 where: bonds (distance) C4'-P energy: -120.857 bonds (distance) P-C4' energy: -133.953 flat angles C4'-P-C4' energy: -139.972 flat angles P-C4'-P energy: -87.347 tors. eta vs tors. theta energy: -145.725 Dist. restrs. and SS energy: 62.002 (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: 141 Temperature: 1.350000 Total energy: -1869.547344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.547344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.266742 (E_RNA) where: Base-Base interactions energy: -1309.692 where: short stacking energy: -534.291 Base-Backbone interact. energy: -1.778 local terms energy: -621.796761 where: bonds (distance) C4'-P energy: -124.197 bonds (distance) P-C4' energy: -126.329 flat angles C4'-P-C4' energy: -149.378 flat angles P-C4'-P energy: -68.213 tors. eta vs tors. theta energy: -153.681 Dist. restrs. and SS energy: 63.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -2908.507486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2908.507486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2956.748688 (E_RNA) where: Base-Base interactions energy: -2046.198 where: short stacking energy: -881.743 Base-Backbone interact. energy: -2.202 local terms energy: -908.348405 where: bonds (distance) C4'-P energy: -163.823 bonds (distance) P-C4' energy: -162.120 flat angles C4'-P-C4' energy: -194.391 flat angles P-C4'-P energy: -120.812 tors. eta vs tors. theta energy: -267.202 Dist. restrs. and SS energy: 48.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -2832.452189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2832.452189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2877.950715 (E_RNA) where: Base-Base interactions energy: -1995.690 where: short stacking energy: -849.208 Base-Backbone interact. energy: -0.997 local terms energy: -881.264401 where: bonds (distance) C4'-P energy: -149.437 bonds (distance) P-C4' energy: -160.691 flat angles C4'-P-C4' energy: -185.845 flat angles P-C4'-P energy: -117.901 tors. eta vs tors. theta energy: -267.390 Dist. restrs. and SS energy: 45.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -2691.467393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2691.467393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2742.824746 (E_RNA) where: Base-Base interactions energy: -1923.216 where: short stacking energy: -808.706 Base-Backbone interact. energy: 0.027 local terms energy: -819.635514 where: bonds (distance) C4'-P energy: -138.191 bonds (distance) P-C4' energy: -139.923 flat angles C4'-P-C4' energy: -188.540 flat angles P-C4'-P energy: -118.609 tors. eta vs tors. theta energy: -234.372 Dist. restrs. and SS energy: 51.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -2655.246806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2655.246806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2702.880262 (E_RNA) where: Base-Base interactions energy: -1885.119 where: short stacking energy: -804.458 Base-Backbone interact. energy: -3.037 local terms energy: -814.723802 where: bonds (distance) C4'-P energy: -137.735 bonds (distance) P-C4' energy: -131.807 flat angles C4'-P-C4' energy: -162.007 flat angles P-C4'-P energy: -125.109 tors. eta vs tors. theta energy: -258.066 Dist. restrs. and SS energy: 47.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -2480.694232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2480.694232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2525.604290 (E_RNA) where: Base-Base interactions energy: -1711.880 where: short stacking energy: -752.036 Base-Backbone interact. energy: -0.235 local terms energy: -813.488440 where: bonds (distance) C4'-P energy: -132.826 bonds (distance) P-C4' energy: -141.130 flat angles C4'-P-C4' energy: -180.566 flat angles P-C4'-P energy: -118.210 tors. eta vs tors. theta energy: -240.757 Dist. restrs. and SS energy: 44.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -2297.216784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.216784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2355.059408 (E_RNA) where: Base-Base interactions energy: -1620.845 where: short stacking energy: -691.235 Base-Backbone interact. energy: 0.618 local terms energy: -734.832744 where: bonds (distance) C4'-P energy: -128.633 bonds (distance) P-C4' energy: -124.725 flat angles C4'-P-C4' energy: -166.555 flat angles P-C4'-P energy: -107.901 tors. eta vs tors. theta energy: -207.019 Dist. restrs. and SS energy: 57.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -2207.235847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.235847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.267669 (E_RNA) where: Base-Base interactions energy: -1572.599 where: short stacking energy: -663.023 Base-Backbone interact. energy: 1.597 local terms energy: -685.265198 where: bonds (distance) C4'-P energy: -106.554 bonds (distance) P-C4' energy: -135.337 flat angles C4'-P-C4' energy: -156.633 flat angles P-C4'-P energy: -86.976 tors. eta vs tors. theta energy: -199.765 Dist. restrs. and SS energy: 49.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -2165.015015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.015015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.292091 (E_RNA) where: Base-Base interactions energy: -1513.441 where: short stacking energy: -663.591 Base-Backbone interact. energy: 2.433 local terms energy: -709.284151 where: bonds (distance) C4'-P energy: -130.728 bonds (distance) P-C4' energy: -142.576 flat angles C4'-P-C4' energy: -157.100 flat angles P-C4'-P energy: -86.250 tors. eta vs tors. theta energy: -192.630 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: 9, replica: 4 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -1888.441072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.441072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.378139 (E_RNA) where: Base-Base interactions energy: -1367.433 where: short stacking energy: -560.962 Base-Backbone interact. energy: -0.808 local terms energy: -569.137832 where: bonds (distance) C4'-P energy: -111.291 bonds (distance) P-C4' energy: -92.647 flat angles C4'-P-C4' energy: -136.628 flat angles P-C4'-P energy: -90.534 tors. eta vs tors. theta energy: -138.038 Dist. restrs. and SS energy: 48.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -1947.171157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.171157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.829097 (E_RNA) where: Base-Base interactions energy: -1391.139 where: short stacking energy: -564.654 Base-Backbone interact. energy: -2.949 local terms energy: -607.741257 where: bonds (distance) C4'-P energy: -124.235 bonds (distance) P-C4' energy: -98.239 flat angles C4'-P-C4' energy: -145.740 flat angles P-C4'-P energy: -73.879 tors. eta vs tors. theta energy: -165.649 Dist. restrs. and SS energy: 54.658 (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: 5 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -2948.910703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2948.910703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3002.413682 (E_RNA) where: Base-Base interactions energy: -2094.134 where: short stacking energy: -919.400 Base-Backbone interact. energy: -2.059 local terms energy: -906.220671 where: bonds (distance) C4'-P energy: -154.456 bonds (distance) P-C4' energy: -159.371 flat angles C4'-P-C4' energy: -192.014 flat angles P-C4'-P energy: -126.438 tors. eta vs tors. theta energy: -273.942 Dist. restrs. and SS energy: 53.503 (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: 3 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -2846.985501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2846.985501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2896.950195 (E_RNA) where: Base-Base interactions energy: -1985.098 where: short stacking energy: -854.225 Base-Backbone interact. energy: -2.736 local terms energy: -909.116744 where: bonds (distance) C4'-P energy: -138.759 bonds (distance) P-C4' energy: -157.841 flat angles C4'-P-C4' energy: -199.018 flat angles P-C4'-P energy: -136.489 tors. eta vs tors. theta energy: -277.010 Dist. restrs. and SS energy: 49.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -2690.537739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2690.537739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2742.441913 (E_RNA) where: Base-Base interactions energy: -1874.022 where: short stacking energy: -817.309 Base-Backbone interact. energy: -2.044 local terms energy: -866.375922 where: bonds (distance) C4'-P energy: -154.479 bonds (distance) P-C4' energy: -163.789 flat angles C4'-P-C4' energy: -180.366 flat angles P-C4'-P energy: -120.676 tors. eta vs tors. theta energy: -247.067 Dist. restrs. and SS energy: 51.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -2640.154862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2640.154862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2692.274213 (E_RNA) where: Base-Base interactions energy: -1859.050 where: short stacking energy: -799.177 Base-Backbone interact. energy: -1.420 local terms energy: -831.804361 where: bonds (distance) C4'-P energy: -135.765 bonds (distance) P-C4' energy: -144.457 flat angles C4'-P-C4' energy: -183.279 flat angles P-C4'-P energy: -129.010 tors. eta vs tors. theta energy: -239.292 Dist. restrs. and SS energy: 52.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -2495.862794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2495.862794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2548.301025 (E_RNA) where: Base-Base interactions energy: -1742.898 where: short stacking energy: -766.011 Base-Backbone interact. energy: 1.267 local terms energy: -806.669867 where: bonds (distance) C4'-P energy: -154.550 bonds (distance) P-C4' energy: -151.368 flat angles C4'-P-C4' energy: -149.785 flat angles P-C4'-P energy: -108.461 tors. eta vs tors. theta energy: -242.507 Dist. restrs. and SS energy: 52.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -2349.711020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2349.711020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2395.337217 (E_RNA) where: Base-Base interactions energy: -1671.445 where: short stacking energy: -727.448 Base-Backbone interact. energy: 6.609 local terms energy: -730.500948 where: bonds (distance) C4'-P energy: -109.463 bonds (distance) P-C4' energy: -146.718 flat angles C4'-P-C4' energy: -158.649 flat angles P-C4'-P energy: -102.060 tors. eta vs tors. theta energy: -213.610 Dist. restrs. and SS energy: 45.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -2225.275442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.275442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.469521 (E_RNA) where: Base-Base interactions energy: -1569.801 where: short stacking energy: -637.877 Base-Backbone interact. energy: 4.811 local terms energy: -712.479051 where: bonds (distance) C4'-P energy: -127.983 bonds (distance) P-C4' energy: -153.295 flat angles C4'-P-C4' energy: -162.470 flat angles P-C4'-P energy: -83.751 tors. eta vs tors. theta energy: -184.980 Dist. restrs. and SS energy: 52.194 (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: 143 Temperature: 1.250000 Total energy: -2130.712596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.712596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.791162 (E_RNA) where: Base-Base interactions energy: -1479.965 where: short stacking energy: -611.650 Base-Backbone interact. energy: 0.387 local terms energy: -712.212753 where: bonds (distance) C4'-P energy: -139.153 bonds (distance) P-C4' energy: -136.295 flat angles C4'-P-C4' energy: -153.371 flat angles P-C4'-P energy: -103.835 tors. eta vs tors. theta energy: -179.559 Dist. restrs. and SS energy: 61.079 (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: 4 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -1852.633339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.633339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.631855 (E_RNA) where: Base-Base interactions energy: -1292.747 where: short stacking energy: -519.219 Base-Backbone interact. energy: 2.420 local terms energy: -620.304803 where: bonds (distance) C4'-P energy: -114.953 bonds (distance) P-C4' energy: -141.231 flat angles C4'-P-C4' energy: -143.911 flat angles P-C4'-P energy: -96.004 tors. eta vs tors. theta energy: -124.205 Dist. restrs. and SS energy: 57.999 (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: 143 Temperature: 1.350000 Total energy: -1952.371547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.371547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.118126 (E_RNA) where: Base-Base interactions energy: -1373.206 where: short stacking energy: -591.143 Base-Backbone interact. energy: 0.447 local terms energy: -651.359410 where: bonds (distance) C4'-P energy: -117.672 bonds (distance) P-C4' energy: -141.974 flat angles C4'-P-C4' energy: -136.859 flat angles P-C4'-P energy: -88.611 tors. eta vs tors. theta energy: -166.243 Dist. restrs. and SS energy: 71.747 (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: 5 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -2961.528654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2961.528654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3013.418999 (E_RNA) where: Base-Base interactions energy: -2088.255 where: short stacking energy: -903.920 Base-Backbone interact. energy: -0.406 local terms energy: -924.758865 where: bonds (distance) C4'-P energy: -149.232 bonds (distance) P-C4' energy: -174.740 flat angles C4'-P-C4' energy: -195.594 flat angles P-C4'-P energy: -129.066 tors. eta vs tors. theta energy: -276.128 Dist. restrs. and SS energy: 51.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -2829.105959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2829.105959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2877.134286 (E_RNA) where: Base-Base interactions energy: -1973.099 where: short stacking energy: -843.424 Base-Backbone interact. energy: -2.477 local terms energy: -901.557787 where: bonds (distance) C4'-P energy: -164.190 bonds (distance) P-C4' energy: -152.791 flat angles C4'-P-C4' energy: -185.082 flat angles P-C4'-P energy: -129.330 tors. eta vs tors. theta energy: -270.165 Dist. restrs. and SS energy: 48.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -2676.131166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2676.131166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2723.724330 (E_RNA) where: Base-Base interactions energy: -1870.309 where: short stacking energy: -800.762 Base-Backbone interact. energy: -1.135 local terms energy: -852.280613 where: bonds (distance) C4'-P energy: -150.221 bonds (distance) P-C4' energy: -153.226 flat angles C4'-P-C4' energy: -185.335 flat angles P-C4'-P energy: -127.062 tors. eta vs tors. theta energy: -236.437 Dist. restrs. and SS energy: 47.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -2650.359445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2650.359445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2704.504195 (E_RNA) where: Base-Base interactions energy: -1865.363 where: short stacking energy: -765.270 Base-Backbone interact. energy: -4.306 local terms energy: -834.835080 where: bonds (distance) C4'-P energy: -138.594 bonds (distance) P-C4' energy: -148.460 flat angles C4'-P-C4' energy: -182.362 flat angles P-C4'-P energy: -131.401 tors. eta vs tors. theta energy: -234.017 Dist. restrs. and SS energy: 54.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -2478.602983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2478.602983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2524.135654 (E_RNA) where: Base-Base interactions energy: -1742.186 where: short stacking energy: -746.612 Base-Backbone interact. energy: 0.744 local terms energy: -782.692864 where: bonds (distance) C4'-P energy: -136.896 bonds (distance) P-C4' energy: -149.601 flat angles C4'-P-C4' energy: -156.185 flat angles P-C4'-P energy: -111.913 tors. eta vs tors. theta energy: -228.098 Dist. restrs. and SS energy: 45.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -2315.182459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2315.182459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2365.351526 (E_RNA) where: Base-Base interactions energy: -1649.726 where: short stacking energy: -695.261 Base-Backbone interact. energy: 1.180 local terms energy: -716.805516 where: bonds (distance) C4'-P energy: -145.665 bonds (distance) P-C4' energy: -135.284 flat angles C4'-P-C4' energy: -153.172 flat angles P-C4'-P energy: -97.228 tors. eta vs tors. theta energy: -185.457 Dist. restrs. and SS energy: 50.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -2247.722984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.722984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.377458 (E_RNA) where: Base-Base interactions energy: -1566.212 where: short stacking energy: -666.752 Base-Backbone interact. energy: -1.270 local terms energy: -726.895066 where: bonds (distance) C4'-P energy: -137.971 bonds (distance) P-C4' energy: -124.838 flat angles C4'-P-C4' energy: -167.364 flat angles P-C4'-P energy: -88.529 tors. eta vs tors. theta energy: -208.193 Dist. restrs. and SS energy: 46.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -2095.910834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.910834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.032871 (E_RNA) where: Base-Base interactions energy: -1482.567 where: short stacking energy: -612.550 Base-Backbone interact. energy: -4.578 local terms energy: -666.888456 where: bonds (distance) C4'-P energy: -121.549 bonds (distance) P-C4' energy: -128.097 flat angles C4'-P-C4' energy: -143.110 flat angles P-C4'-P energy: -99.614 tors. eta vs tors. theta energy: -174.519 Dist. restrs. and SS energy: 58.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -1924.745831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.745831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.940560 (E_RNA) where: Base-Base interactions energy: -1349.215 where: short stacking energy: -564.454 Base-Backbone interact. energy: 3.505 local terms energy: -638.230798 where: bonds (distance) C4'-P energy: -130.702 bonds (distance) P-C4' energy: -129.433 flat angles C4'-P-C4' energy: -139.729 flat angles P-C4'-P energy: -77.818 tors. eta vs tors. theta energy: -160.550 Dist. restrs. and SS energy: 59.195 (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: 144 Temperature: 1.350000 Total energy: -1950.807898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.807898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.590622 (E_RNA) where: Base-Base interactions energy: -1375.164 where: short stacking energy: -570.557 Base-Backbone interact. energy: 0.451 local terms energy: -646.878265 where: bonds (distance) C4'-P energy: -127.484 bonds (distance) P-C4' energy: -114.500 flat angles C4'-P-C4' energy: -143.270 flat angles P-C4'-P energy: -72.532 tors. eta vs tors. theta energy: -189.093 Dist. restrs. and SS energy: 70.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -2953.390060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2953.390060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3005.526523 (E_RNA) where: Base-Base interactions energy: -2071.256 where: short stacking energy: -893.687 Base-Backbone interact. energy: -2.445 local terms energy: -931.825367 where: bonds (distance) C4'-P energy: -160.810 bonds (distance) P-C4' energy: -165.051 flat angles C4'-P-C4' energy: -194.976 flat angles P-C4'-P energy: -133.634 tors. eta vs tors. theta energy: -277.353 Dist. restrs. and SS energy: 52.136 (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: 3 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -2851.551819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2851.551819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2898.241497 (E_RNA) where: Base-Base interactions energy: -2019.951 where: short stacking energy: -851.505 Base-Backbone interact. energy: -2.364 local terms energy: -875.926772 where: bonds (distance) C4'-P energy: -152.868 bonds (distance) P-C4' energy: -156.542 flat angles C4'-P-C4' energy: -181.366 flat angles P-C4'-P energy: -122.469 tors. eta vs tors. theta energy: -262.682 Dist. restrs. and SS energy: 46.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -2644.312286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2644.312286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2689.922395 (E_RNA) where: Base-Base interactions energy: -1835.097 where: short stacking energy: -770.677 Base-Backbone interact. energy: -0.384 local terms energy: -854.441512 where: bonds (distance) C4'-P energy: -158.199 bonds (distance) P-C4' energy: -152.669 flat angles C4'-P-C4' energy: -172.662 flat angles P-C4'-P energy: -120.070 tors. eta vs tors. theta energy: -250.842 Dist. restrs. and SS energy: 45.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -2668.370463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2668.370463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2713.617430 (E_RNA) where: Base-Base interactions energy: -1890.401 where: short stacking energy: -793.961 Base-Backbone interact. energy: -2.353 local terms energy: -820.863893 where: bonds (distance) C4'-P energy: -126.225 bonds (distance) P-C4' energy: -141.168 flat angles C4'-P-C4' energy: -182.506 flat angles P-C4'-P energy: -121.697 tors. eta vs tors. theta energy: -249.267 Dist. restrs. and SS energy: 45.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -2456.873768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.873768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2506.296630 (E_RNA) where: Base-Base interactions energy: -1707.885 where: short stacking energy: -749.150 Base-Backbone interact. energy: 2.205 local terms energy: -800.616615 where: bonds (distance) C4'-P energy: -148.579 bonds (distance) P-C4' energy: -153.702 flat angles C4'-P-C4' energy: -158.840 flat angles P-C4'-P energy: -106.468 tors. eta vs tors. theta energy: -233.027 Dist. restrs. and SS energy: 49.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -2368.100617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.100617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2419.574096 (E_RNA) where: Base-Base interactions energy: -1671.591 where: short stacking energy: -699.547 Base-Backbone interact. energy: 7.545 local terms energy: -755.528388 where: bonds (distance) C4'-P energy: -131.478 bonds (distance) P-C4' energy: -136.261 flat angles C4'-P-C4' energy: -170.399 flat angles P-C4'-P energy: -116.113 tors. eta vs tors. theta energy: -201.278 Dist. restrs. and SS energy: 51.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -2249.602281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.602281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2309.647366 (E_RNA) where: Base-Base interactions energy: -1580.362 where: short stacking energy: -675.463 Base-Backbone interact. energy: -1.750 local terms energy: -727.534563 where: bonds (distance) C4'-P energy: -139.450 bonds (distance) P-C4' energy: -134.839 flat angles C4'-P-C4' energy: -156.241 flat angles P-C4'-P energy: -90.897 tors. eta vs tors. theta energy: -206.107 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: 8, replica: 7 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -2063.675686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.675686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.663586 (E_RNA) where: Base-Base interactions energy: -1414.840 where: short stacking energy: -605.962 Base-Backbone interact. energy: -0.977 local terms energy: -703.846481 where: bonds (distance) C4'-P energy: -129.390 bonds (distance) P-C4' energy: -124.714 flat angles C4'-P-C4' energy: -162.663 flat angles P-C4'-P energy: -116.724 tors. eta vs tors. theta energy: -170.356 Dist. restrs. and SS energy: 55.988 (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: 4 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -1934.093815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.093815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.007209 (E_RNA) where: Base-Base interactions energy: -1382.607 where: short stacking energy: -582.581 Base-Backbone interact. energy: 5.741 local terms energy: -617.140762 where: bonds (distance) C4'-P energy: -107.489 bonds (distance) P-C4' energy: -126.759 flat angles C4'-P-C4' energy: -148.403 flat angles P-C4'-P energy: -87.006 tors. eta vs tors. theta energy: -147.483 Dist. restrs. and SS energy: 59.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -1884.314788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.314788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.497594 (E_RNA) where: Base-Base interactions energy: -1314.231 where: short stacking energy: -513.887 Base-Backbone interact. energy: -7.189 local terms energy: -607.077254 where: bonds (distance) C4'-P energy: -121.955 bonds (distance) P-C4' energy: -123.705 flat angles C4'-P-C4' energy: -140.491 flat angles P-C4'-P energy: -75.700 tors. eta vs tors. theta energy: -145.227 Dist. restrs. and SS energy: 44.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -2924.755135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2924.755135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2973.156610 (E_RNA) where: Base-Base interactions energy: -2051.324 where: short stacking energy: -874.813 Base-Backbone interact. energy: -4.060 local terms energy: -917.772082 where: bonds (distance) C4'-P energy: -144.584 bonds (distance) P-C4' energy: -162.042 flat angles C4'-P-C4' energy: -204.390 flat angles P-C4'-P energy: -130.952 tors. eta vs tors. theta energy: -275.803 Dist. restrs. and SS energy: 48.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -2853.275041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2853.275041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2903.516974 (E_RNA) where: Base-Base interactions energy: -2000.885 where: short stacking energy: -861.885 Base-Backbone interact. energy: -4.210 local terms energy: -898.421452 where: bonds (distance) C4'-P energy: -152.988 bonds (distance) P-C4' energy: -152.005 flat angles C4'-P-C4' energy: -185.828 flat angles P-C4'-P energy: -131.820 tors. eta vs tors. theta energy: -275.781 Dist. restrs. and SS energy: 50.242 (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: 1 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -2730.719414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2730.719414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2776.862164 (E_RNA) where: Base-Base interactions energy: -1933.653 where: short stacking energy: -810.975 Base-Backbone interact. energy: -3.743 local terms energy: -839.466425 where: bonds (distance) C4'-P energy: -138.293 bonds (distance) P-C4' energy: -147.041 flat angles C4'-P-C4' energy: -177.769 flat angles P-C4'-P energy: -117.810 tors. eta vs tors. theta energy: -258.553 Dist. restrs. and SS energy: 46.143 (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: 6 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -2599.402145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2599.402145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2647.557815 (E_RNA) where: Base-Base interactions energy: -1808.003 where: short stacking energy: -782.229 Base-Backbone interact. energy: -4.147 local terms energy: -835.408389 where: bonds (distance) C4'-P energy: -166.019 bonds (distance) P-C4' energy: -153.829 flat angles C4'-P-C4' energy: -167.815 flat angles P-C4'-P energy: -105.892 tors. eta vs tors. theta energy: -241.853 Dist. restrs. and SS energy: 48.156 (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: 2 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -2507.048904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2507.048904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2553.926848 (E_RNA) where: Base-Base interactions energy: -1729.325 where: short stacking energy: -753.300 Base-Backbone interact. energy: 0.329 local terms energy: -824.930892 where: bonds (distance) C4'-P energy: -155.345 bonds (distance) P-C4' energy: -137.759 flat angles C4'-P-C4' energy: -179.386 flat angles P-C4'-P energy: -124.858 tors. eta vs tors. theta energy: -227.583 Dist. restrs. and SS energy: 46.878 (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: 9 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -2317.412531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2317.412531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2367.974745 (E_RNA) where: Base-Base interactions energy: -1641.919 where: short stacking energy: -708.636 Base-Backbone interact. energy: 0.095 local terms energy: -726.150922 where: bonds (distance) C4'-P energy: -137.963 bonds (distance) P-C4' energy: -130.405 flat angles C4'-P-C4' energy: -164.057 flat angles P-C4'-P energy: -93.817 tors. eta vs tors. theta energy: -199.909 Dist. restrs. and SS energy: 50.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -2224.751083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.751083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.276246 (E_RNA) where: Base-Base interactions energy: -1570.036 where: short stacking energy: -639.137 Base-Backbone interact. energy: 2.972 local terms energy: -710.212166 where: bonds (distance) C4'-P energy: -112.329 bonds (distance) P-C4' energy: -150.398 flat angles C4'-P-C4' energy: -151.288 flat angles P-C4'-P energy: -108.124 tors. eta vs tors. theta energy: -188.073 Dist. restrs. and SS energy: 52.525 (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: 7 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -2116.704578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.704578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.982317 (E_RNA) where: Base-Base interactions energy: -1505.347 where: short stacking energy: -617.439 Base-Backbone interact. energy: -3.743 local terms energy: -663.892844 where: bonds (distance) C4'-P energy: -128.008 bonds (distance) P-C4' energy: -141.519 flat angles C4'-P-C4' energy: -132.324 flat angles P-C4'-P energy: -82.476 tors. eta vs tors. theta energy: -179.565 Dist. restrs. and SS energy: 56.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -1997.897550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.897550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.697175 (E_RNA) where: Base-Base interactions energy: -1416.012 where: short stacking energy: -569.502 Base-Backbone interact. energy: -0.647 local terms energy: -632.038298 where: bonds (distance) C4'-P energy: -138.851 bonds (distance) P-C4' energy: -122.089 flat angles C4'-P-C4' energy: -134.502 flat angles P-C4'-P energy: -63.810 tors. eta vs tors. theta energy: -172.786 Dist. restrs. and SS energy: 50.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -1884.067720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.067720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.426416 (E_RNA) where: Base-Base interactions energy: -1326.603 where: short stacking energy: -535.348 Base-Backbone interact. energy: -1.477 local terms energy: -619.346242 where: bonds (distance) C4'-P energy: -141.182 bonds (distance) P-C4' energy: -120.597 flat angles C4'-P-C4' energy: -141.738 flat angles P-C4'-P energy: -83.951 tors. eta vs tors. theta energy: -131.879 Dist. restrs. and SS energy: 63.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -2940.521673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2940.521673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2993.066059 (E_RNA) where: Base-Base interactions energy: -2088.318 where: short stacking energy: -867.909 Base-Backbone interact. energy: -6.174 local terms energy: -898.574081 where: bonds (distance) C4'-P energy: -154.428 bonds (distance) P-C4' energy: -166.514 flat angles C4'-P-C4' energy: -176.483 flat angles P-C4'-P energy: -131.089 tors. eta vs tors. theta energy: -270.061 Dist. restrs. and SS energy: 52.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -2837.562258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2837.562258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2887.502809 (E_RNA) where: Base-Base interactions energy: -2002.784 where: short stacking energy: -857.862 Base-Backbone interact. energy: -2.020 local terms energy: -882.698600 where: bonds (distance) C4'-P energy: -146.072 bonds (distance) P-C4' energy: -153.778 flat angles C4'-P-C4' energy: -179.920 flat angles P-C4'-P energy: -133.123 tors. eta vs tors. theta energy: -269.806 Dist. restrs. and SS energy: 49.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -2724.226914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2724.226914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2776.850177 (E_RNA) where: Base-Base interactions energy: -1949.535 where: short stacking energy: -820.820 Base-Backbone interact. energy: -2.612 local terms energy: -824.703770 where: bonds (distance) C4'-P energy: -133.956 bonds (distance) P-C4' energy: -142.436 flat angles C4'-P-C4' energy: -177.819 flat angles P-C4'-P energy: -123.024 tors. eta vs tors. theta energy: -247.469 Dist. restrs. and SS energy: 52.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -2645.058164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2645.058164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2693.542204 (E_RNA) where: Base-Base interactions energy: -1869.552 where: short stacking energy: -809.228 Base-Backbone interact. energy: -3.456 local terms energy: -820.533860 where: bonds (distance) C4'-P energy: -154.151 bonds (distance) P-C4' energy: -128.679 flat angles C4'-P-C4' energy: -174.591 flat angles P-C4'-P energy: -110.578 tors. eta vs tors. theta energy: -252.535 Dist. restrs. and SS energy: 48.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -2464.697532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2464.697532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2512.570413 (E_RNA) where: Base-Base interactions energy: -1725.972 where: short stacking energy: -731.872 Base-Backbone interact. energy: 1.324 local terms energy: -787.922052 where: bonds (distance) C4'-P energy: -136.073 bonds (distance) P-C4' energy: -148.894 flat angles C4'-P-C4' energy: -168.332 flat angles P-C4'-P energy: -103.348 tors. eta vs tors. theta energy: -231.275 Dist. restrs. and SS energy: 47.873 (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: 9 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -2328.626131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2328.626131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2378.497379 (E_RNA) where: Base-Base interactions energy: -1640.997 where: short stacking energy: -713.783 Base-Backbone interact. energy: 0.804 local terms energy: -738.304468 where: bonds (distance) C4'-P energy: -128.210 bonds (distance) P-C4' energy: -136.987 flat angles C4'-P-C4' energy: -159.984 flat angles P-C4'-P energy: -103.987 tors. eta vs tors. theta energy: -209.137 Dist. restrs. and SS energy: 49.871 (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: 147 Temperature: 1.200000 Total energy: -2231.972600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.972600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2283.301693 (E_RNA) where: Base-Base interactions energy: -1581.324 where: short stacking energy: -631.766 Base-Backbone interact. energy: -0.908 local terms energy: -701.068924 where: bonds (distance) C4'-P energy: -144.821 bonds (distance) P-C4' energy: -134.325 flat angles C4'-P-C4' energy: -147.971 flat angles P-C4'-P energy: -86.642 tors. eta vs tors. theta energy: -187.310 Dist. restrs. and SS energy: 51.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -2093.144964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.144964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.472808 (E_RNA) where: Base-Base interactions energy: -1445.778 where: short stacking energy: -560.881 Base-Backbone interact. energy: -3.847 local terms energy: -694.848010 where: bonds (distance) C4'-P energy: -128.988 bonds (distance) P-C4' energy: -124.440 flat angles C4'-P-C4' energy: -158.071 flat angles P-C4'-P energy: -103.415 tors. eta vs tors. theta energy: -179.934 Dist. restrs. and SS energy: 51.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -1970.770488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.770488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.386282 (E_RNA) where: Base-Base interactions energy: -1395.967 where: short stacking energy: -567.478 Base-Backbone interact. energy: -3.875 local terms energy: -635.544367 where: bonds (distance) C4'-P energy: -132.663 bonds (distance) P-C4' energy: -131.486 flat angles C4'-P-C4' energy: -144.715 flat angles P-C4'-P energy: -76.557 tors. eta vs tors. theta energy: -150.124 Dist. restrs. and SS energy: 64.616 (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: 4 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -1851.728318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.728318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.415438 (E_RNA) where: Base-Base interactions energy: -1290.910 where: short stacking energy: -527.169 Base-Backbone interact. energy: 2.356 local terms energy: -628.861499 where: bonds (distance) C4'-P energy: -123.794 bonds (distance) P-C4' energy: -126.504 flat angles C4'-P-C4' energy: -148.183 flat angles P-C4'-P energy: -80.900 tors. eta vs tors. theta energy: -149.481 Dist. restrs. and SS energy: 65.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -2929.983412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2929.983412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2979.748523 (E_RNA) where: Base-Base interactions energy: -2056.948 where: short stacking energy: -872.441 Base-Backbone interact. energy: -1.322 local terms energy: -921.479251 where: bonds (distance) C4'-P energy: -164.237 bonds (distance) P-C4' energy: -166.558 flat angles C4'-P-C4' energy: -187.916 flat angles P-C4'-P energy: -136.352 tors. eta vs tors. theta energy: -266.417 Dist. restrs. and SS energy: 49.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -2853.843456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2853.843456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2903.994837 (E_RNA) where: Base-Base interactions energy: -2028.828 where: short stacking energy: -853.174 Base-Backbone interact. energy: -3.433 local terms energy: -871.733748 where: bonds (distance) C4'-P energy: -149.371 bonds (distance) P-C4' energy: -152.799 flat angles C4'-P-C4' energy: -187.038 flat angles P-C4'-P energy: -117.666 tors. eta vs tors. theta energy: -264.860 Dist. restrs. and SS energy: 50.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -2753.890291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2753.890291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2795.872348 (E_RNA) where: Base-Base interactions energy: -1928.831 where: short stacking energy: -800.157 Base-Backbone interact. energy: -1.722 local terms energy: -865.319184 where: bonds (distance) C4'-P energy: -137.424 bonds (distance) P-C4' energy: -165.762 flat angles C4'-P-C4' energy: -180.995 flat angles P-C4'-P energy: -119.779 tors. eta vs tors. theta energy: -261.359 Dist. restrs. and SS energy: 41.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -2605.202840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2605.202840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2650.406222 (E_RNA) where: Base-Base interactions energy: -1858.490 where: short stacking energy: -785.254 Base-Backbone interact. energy: -3.285 local terms energy: -788.631157 where: bonds (distance) C4'-P energy: -123.068 bonds (distance) P-C4' energy: -126.997 flat angles C4'-P-C4' energy: -183.307 flat angles P-C4'-P energy: -119.939 tors. eta vs tors. theta energy: -235.321 Dist. restrs. and SS energy: 45.203 (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: 2 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -2490.843921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2490.843921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2540.764665 (E_RNA) where: Base-Base interactions energy: -1750.700 where: short stacking energy: -745.032 Base-Backbone interact. energy: -3.064 local terms energy: -787.000107 where: bonds (distance) C4'-P energy: -126.612 bonds (distance) P-C4' energy: -149.959 flat angles C4'-P-C4' energy: -167.005 flat angles P-C4'-P energy: -114.543 tors. eta vs tors. theta energy: -228.881 Dist. restrs. and SS energy: 49.921 (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: 9 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -2327.415401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2327.415401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2383.383689 (E_RNA) where: Base-Base interactions energy: -1612.659 where: short stacking energy: -717.054 Base-Backbone interact. energy: 3.445 local terms energy: -774.170118 where: bonds (distance) C4'-P energy: -122.957 bonds (distance) P-C4' energy: -142.215 flat angles C4'-P-C4' energy: -186.102 flat angles P-C4'-P energy: -115.739 tors. eta vs tors. theta energy: -207.157 Dist. restrs. and SS energy: 55.968 (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: 8 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -2241.816795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.816795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.174633 (E_RNA) where: Base-Base interactions energy: -1559.768 where: short stacking energy: -659.475 Base-Backbone interact. energy: -2.217 local terms energy: -730.189759 where: bonds (distance) C4'-P energy: -143.911 bonds (distance) P-C4' energy: -146.962 flat angles C4'-P-C4' energy: -152.573 flat angles P-C4'-P energy: -91.276 tors. eta vs tors. theta energy: -195.469 Dist. restrs. and SS energy: 50.358 (S_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: 148 Temperature: 1.250000 Total energy: -2092.515647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.515647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.976337 (E_RNA) where: Base-Base interactions energy: -1461.416 where: short stacking energy: -640.803 Base-Backbone interact. energy: 2.927 local terms energy: -691.486998 where: bonds (distance) C4'-P energy: -143.188 bonds (distance) P-C4' energy: -117.222 flat angles C4'-P-C4' energy: -143.110 flat angles P-C4'-P energy: -100.672 tors. eta vs tors. theta energy: -187.295 Dist. restrs. and SS energy: 57.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -1945.253439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.253439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.036551 (E_RNA) where: Base-Base interactions energy: -1385.117 where: short stacking energy: -570.569 Base-Backbone interact. energy: -2.303 local terms energy: -614.615904 where: bonds (distance) C4'-P energy: -101.916 bonds (distance) P-C4' energy: -138.970 flat angles C4'-P-C4' energy: -138.682 flat angles P-C4'-P energy: -79.396 tors. eta vs tors. theta energy: -155.652 Dist. restrs. and SS energy: 56.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -1811.915692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.915692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.319131 (E_RNA) where: Base-Base interactions energy: -1273.353 where: short stacking energy: -542.126 Base-Backbone interact. energy: 0.193 local terms energy: -594.159219 where: bonds (distance) C4'-P energy: -117.365 bonds (distance) P-C4' energy: -112.651 flat angles C4'-P-C4' energy: -123.355 flat angles P-C4'-P energy: -104.972 tors. eta vs tors. theta energy: -135.816 Dist. restrs. and SS energy: 55.403 (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: 149 Temperature: 0.900000 Total energy: -2918.533073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2918.533073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2969.790292 (E_RNA) where: Base-Base interactions energy: -2076.214 where: short stacking energy: -887.208 Base-Backbone interact. energy: -3.842 local terms energy: -889.733599 where: bonds (distance) C4'-P energy: -158.021 bonds (distance) P-C4' energy: -145.533 flat angles C4'-P-C4' energy: -187.189 flat angles P-C4'-P energy: -133.722 tors. eta vs tors. theta energy: -265.268 Dist. restrs. and SS energy: 51.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -2873.531745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2873.531745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2921.998290 (E_RNA) where: Base-Base interactions energy: -2037.295 where: short stacking energy: -884.488 Base-Backbone interact. energy: 0.858 local terms energy: -885.560962 where: bonds (distance) C4'-P energy: -142.331 bonds (distance) P-C4' energy: -166.979 flat angles C4'-P-C4' energy: -186.504 flat angles P-C4'-P energy: -128.139 tors. eta vs tors. theta energy: -261.609 Dist. restrs. and SS energy: 48.467 (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: 1 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -2759.400585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2759.400585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2805.788905 (E_RNA) where: Base-Base interactions energy: -1947.873 where: short stacking energy: -835.274 Base-Backbone interact. energy: -1.887 local terms energy: -856.028594 where: bonds (distance) C4'-P energy: -151.129 bonds (distance) P-C4' energy: -163.785 flat angles C4'-P-C4' energy: -166.431 flat angles P-C4'-P energy: -111.639 tors. eta vs tors. theta energy: -263.044 Dist. restrs. and SS energy: 46.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -2600.656644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2600.656644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2655.619979 (E_RNA) where: Base-Base interactions energy: -1827.207 where: short stacking energy: -761.237 Base-Backbone interact. energy: -4.247 local terms energy: -824.165997 where: bonds (distance) C4'-P energy: -147.416 bonds (distance) P-C4' energy: -159.683 flat angles C4'-P-C4' energy: -171.932 flat angles P-C4'-P energy: -114.235 tors. eta vs tors. theta energy: -230.899 Dist. restrs. and SS energy: 54.963 (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: 2 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -2507.696751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2507.696751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2551.434523 (E_RNA) where: Base-Base interactions energy: -1759.713 where: short stacking energy: -751.474 Base-Backbone interact. energy: -0.591 local terms energy: -791.129980 where: bonds (distance) C4'-P energy: -141.935 bonds (distance) P-C4' energy: -151.210 flat angles C4'-P-C4' energy: -169.334 flat angles P-C4'-P energy: -93.902 tors. eta vs tors. theta energy: -234.749 Dist. restrs. and SS energy: 43.738 (S_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: 149 Temperature: 1.150000 Total energy: -2334.062598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2334.062598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2390.632611 (E_RNA) where: Base-Base interactions energy: -1642.295 where: short stacking energy: -705.635 Base-Backbone interact. energy: -2.225 local terms energy: -746.111922 where: bonds (distance) C4'-P energy: -126.202 bonds (distance) P-C4' energy: -150.734 flat angles C4'-P-C4' energy: -158.518 flat angles P-C4'-P energy: -99.183 tors. eta vs tors. theta energy: -211.475 Dist. restrs. and SS energy: 56.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -2235.471275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.471275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2285.612719 (E_RNA) where: Base-Base interactions energy: -1564.004 where: short stacking energy: -649.658 Base-Backbone interact. energy: -0.844 local terms energy: -720.764221 where: bonds (distance) C4'-P energy: -136.494 bonds (distance) P-C4' energy: -151.393 flat angles C4'-P-C4' energy: -150.266 flat angles P-C4'-P energy: -105.287 tors. eta vs tors. theta energy: -177.324 Dist. restrs. and SS energy: 50.141 (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: 7 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -2132.400589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.400589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.840111 (E_RNA) where: Base-Base interactions energy: -1496.672 where: short stacking energy: -614.439 Base-Backbone interact. energy: -1.267 local terms energy: -689.901247 where: bonds (distance) C4'-P energy: -125.257 bonds (distance) P-C4' energy: -138.282 flat angles C4'-P-C4' energy: -131.489 flat angles P-C4'-P energy: -105.843 tors. eta vs tors. theta energy: -189.030 Dist. restrs. and SS energy: 55.440 (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: 10 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -1978.570028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.570028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.779451 (E_RNA) where: Base-Base interactions energy: -1407.228 where: short stacking energy: -610.637 Base-Backbone interact. energy: -2.771 local terms energy: -648.779751 where: bonds (distance) C4'-P energy: -103.875 bonds (distance) P-C4' energy: -136.003 flat angles C4'-P-C4' energy: -161.314 flat angles P-C4'-P energy: -81.850 tors. eta vs tors. theta energy: -165.738 Dist. restrs. and SS energy: 80.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -1928.521840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.521840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.767358 (E_RNA) where: Base-Base interactions energy: -1353.783 where: short stacking energy: -564.298 Base-Backbone interact. energy: -0.004 local terms energy: -617.980316 where: bonds (distance) C4'-P energy: -113.829 bonds (distance) P-C4' energy: -108.817 flat angles C4'-P-C4' energy: -168.903 flat angles P-C4'-P energy: -70.726 tors. eta vs tors. theta energy: -155.706 Dist. restrs. and SS energy: 43.246 (S_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: 150 Temperature: 0.900000 Total energy: -2930.800765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2930.800765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2981.359412 (E_RNA) where: Base-Base interactions energy: -2056.073 where: short stacking energy: -872.983 Base-Backbone interact. energy: 0.824 local terms energy: -926.111073 where: bonds (distance) C4'-P energy: -155.250 bonds (distance) P-C4' energy: -169.714 flat angles C4'-P-C4' energy: -189.934 flat angles P-C4'-P energy: -133.945 tors. eta vs tors. theta energy: -277.268 Dist. restrs. and SS energy: 50.559 (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: 3 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -2864.672348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2864.672348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2912.257552 (E_RNA) where: Base-Base interactions energy: -2011.358 where: short stacking energy: -849.825 Base-Backbone interact. energy: -2.470 local terms energy: -898.430109 where: bonds (distance) C4'-P energy: -148.254 bonds (distance) P-C4' energy: -165.123 flat angles C4'-P-C4' energy: -188.659 flat angles P-C4'-P energy: -127.639 tors. eta vs tors. theta energy: -268.755 Dist. restrs. and SS energy: 47.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -2761.470640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2761.470640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2811.891529 (E_RNA) where: Base-Base interactions energy: -1956.593 where: short stacking energy: -825.435 Base-Backbone interact. energy: 0.512 local terms energy: -855.810068 where: bonds (distance) C4'-P energy: -141.692 bonds (distance) P-C4' energy: -158.066 flat angles C4'-P-C4' energy: -177.718 flat angles P-C4'-P energy: -124.210 tors. eta vs tors. theta energy: -254.125 Dist. restrs. and SS energy: 50.421 (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: 6 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -2604.171374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2604.171374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2659.951650 (E_RNA) where: Base-Base interactions energy: -1843.328 where: short stacking energy: -795.104 Base-Backbone interact. energy: -1.064 local terms energy: -815.560125 where: bonds (distance) C4'-P energy: -152.408 bonds (distance) P-C4' energy: -142.284 flat angles C4'-P-C4' energy: -157.706 flat angles P-C4'-P energy: -122.625 tors. eta vs tors. theta energy: -240.538 Dist. restrs. and SS energy: 55.780 (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: 2 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -2484.266291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2484.266291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2530.194362 (E_RNA) where: Base-Base interactions energy: -1740.311 where: short stacking energy: -769.069 Base-Backbone interact. energy: -1.927 local terms energy: -787.955784 where: bonds (distance) C4'-P energy: -121.019 bonds (distance) P-C4' energy: -151.848 flat angles C4'-P-C4' energy: -171.457 flat angles P-C4'-P energy: -111.998 tors. eta vs tors. theta energy: -231.633 Dist. restrs. and SS energy: 45.928 (S_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: 150 Temperature: 1.150000 Total energy: -2303.523332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.523332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2357.206692 (E_RNA) where: Base-Base interactions energy: -1613.106 where: short stacking energy: -701.046 Base-Backbone interact. energy: -0.501 local terms energy: -743.599708 where: bonds (distance) C4'-P energy: -148.896 bonds (distance) P-C4' energy: -136.192 flat angles C4'-P-C4' energy: -152.397 flat angles P-C4'-P energy: -96.705 tors. eta vs tors. theta energy: -209.410 Dist. restrs. and SS energy: 53.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -2206.422578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.422578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.048691 (E_RNA) where: Base-Base interactions energy: -1557.325 where: short stacking energy: -645.768 Base-Backbone interact. energy: -1.717 local terms energy: -703.006638 where: bonds (distance) C4'-P energy: -122.149 bonds (distance) P-C4' energy: -142.020 flat angles C4'-P-C4' energy: -160.776 flat angles P-C4'-P energy: -93.411 tors. eta vs tors. theta energy: -184.650 Dist. restrs. and SS energy: 55.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -2113.419752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.419752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.062182 (E_RNA) where: Base-Base interactions energy: -1525.060 where: short stacking energy: -624.931 Base-Backbone interact. energy: -2.319 local terms energy: -632.682550 where: bonds (distance) C4'-P energy: -130.974 bonds (distance) P-C4' energy: -114.565 flat angles C4'-P-C4' energy: -135.293 flat angles P-C4'-P energy: -90.369 tors. eta vs tors. theta energy: -161.481 Dist. restrs. and SS energy: 46.642 (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: 150 Temperature: 1.300000 Total energy: -1966.516319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.516319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.538863 (E_RNA) where: Base-Base interactions energy: -1364.909 where: short stacking energy: -564.139 Base-Backbone interact. energy: 13.734 local terms energy: -685.364144 where: bonds (distance) C4'-P energy: -144.318 bonds (distance) P-C4' energy: -133.202 flat angles C4'-P-C4' energy: -160.115 flat angles P-C4'-P energy: -89.551 tors. eta vs tors. theta energy: -158.178 Dist. restrs. and SS energy: 70.023 (S_DIST_RNA) chem. 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: -1908.564280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.564280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.105684 (E_RNA) where: Base-Base interactions energy: -1322.227 where: short stacking energy: -554.986 Base-Backbone interact. energy: 1.470 local terms energy: -653.349073 where: bonds (distance) C4'-P energy: -101.859 bonds (distance) P-C4' energy: -141.727 flat angles C4'-P-C4' energy: -154.311 flat angles P-C4'-P energy: -100.075 tors. eta vs tors. theta energy: -155.377 Dist. restrs. and SS energy: 65.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -2923.641915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2923.641915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2973.156273 (E_RNA) where: Base-Base interactions energy: -2067.459 where: short stacking energy: -883.755 Base-Backbone interact. energy: -5.610 local terms energy: -900.087443 where: bonds (distance) C4'-P energy: -143.015 bonds (distance) P-C4' energy: -160.363 flat angles C4'-P-C4' energy: -192.948 flat angles P-C4'-P energy: -127.393 tors. eta vs tors. theta energy: -276.368 Dist. restrs. and SS energy: 49.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -2873.754614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2873.754614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2922.080069 (E_RNA) where: Base-Base interactions energy: -2024.518 where: short stacking energy: -884.584 Base-Backbone interact. energy: -0.872 local terms energy: -896.690056 where: bonds (distance) C4'-P energy: -157.397 bonds (distance) P-C4' energy: -165.671 flat angles C4'-P-C4' energy: -180.267 flat angles P-C4'-P energy: -122.880 tors. eta vs tors. theta energy: -270.476 Dist. restrs. and SS energy: 48.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -2795.979814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2795.979814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2844.509680 (E_RNA) where: Base-Base interactions energy: -1988.256 where: short stacking energy: -854.062 Base-Backbone interact. energy: -1.283 local terms energy: -854.971328 where: bonds (distance) C4'-P energy: -151.385 bonds (distance) P-C4' energy: -144.170 flat angles C4'-P-C4' energy: -177.026 flat angles P-C4'-P energy: -112.456 tors. eta vs tors. theta energy: -269.933 Dist. restrs. and SS energy: 48.530 (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: 151 Temperature: 1.050000 Total energy: -2597.692264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2597.692264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2652.108088 (E_RNA) where: Base-Base interactions energy: -1872.136 where: short stacking energy: -761.969 Base-Backbone interact. energy: -4.556 local terms energy: -775.416007 where: bonds (distance) C4'-P energy: -132.867 bonds (distance) P-C4' energy: -141.984 flat angles C4'-P-C4' energy: -172.896 flat angles P-C4'-P energy: -106.849 tors. eta vs tors. theta energy: -220.821 Dist. restrs. and SS energy: 54.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -2451.671991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2451.671991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2495.636083 (E_RNA) where: Base-Base interactions energy: -1700.582 where: short stacking energy: -751.681 Base-Backbone interact. energy: -0.666 local terms energy: -794.388315 where: bonds (distance) C4'-P energy: -135.275 bonds (distance) P-C4' energy: -154.151 flat angles C4'-P-C4' energy: -179.472 flat angles P-C4'-P energy: -107.363 tors. eta vs tors. theta energy: -218.128 Dist. restrs. and SS energy: 43.964 (S_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: 151 Temperature: 1.150000 Total energy: -2340.594640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2340.594640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2389.485044 (E_RNA) where: Base-Base interactions energy: -1635.700 where: short stacking energy: -690.185 Base-Backbone interact. energy: 1.366 local terms energy: -755.150947 where: bonds (distance) C4'-P energy: -128.376 bonds (distance) P-C4' energy: -139.503 flat angles C4'-P-C4' energy: -169.902 flat angles P-C4'-P energy: -108.349 tors. eta vs tors. theta energy: -209.020 Dist. restrs. and SS energy: 48.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -2250.213673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.213673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.874161 (E_RNA) where: Base-Base interactions energy: -1585.158 where: short stacking energy: -672.055 Base-Backbone interact. energy: 1.001 local terms energy: -721.716349 where: bonds (distance) C4'-P energy: -122.561 bonds (distance) P-C4' energy: -132.350 flat angles C4'-P-C4' energy: -176.101 flat angles P-C4'-P energy: -84.978 tors. eta vs tors. theta energy: -205.726 Dist. restrs. and SS energy: 55.660 (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: 8 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -2171.722935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.722935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.979951 (E_RNA) where: Base-Base interactions energy: -1536.922 where: short stacking energy: -631.594 Base-Backbone interact. energy: -1.311 local terms energy: -675.746355 where: bonds (distance) C4'-P energy: -99.980 bonds (distance) P-C4' energy: -132.078 flat angles C4'-P-C4' energy: -157.118 flat angles P-C4'-P energy: -93.629 tors. eta vs tors. theta energy: -192.941 Dist. restrs. and SS energy: 42.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -1925.469629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.469629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.132067 (E_RNA) where: Base-Base interactions energy: -1338.621 where: short stacking energy: -558.527 Base-Backbone interact. energy: 3.556 local terms energy: -653.066703 where: bonds (distance) C4'-P energy: -116.793 bonds (distance) P-C4' energy: -148.540 flat angles C4'-P-C4' energy: -148.794 flat angles P-C4'-P energy: -98.991 tors. eta vs tors. theta energy: -139.949 Dist. restrs. and SS energy: 62.662 (S_DIST_RNA) chem. 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: -1844.588049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.588049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.865311 (E_RNA) where: Base-Base interactions energy: -1278.607 where: short stacking energy: -514.907 Base-Backbone interact. energy: -1.855 local terms energy: -628.403298 where: bonds (distance) C4'-P energy: -140.683 bonds (distance) P-C4' energy: -134.141 flat angles C4'-P-C4' energy: -135.552 flat angles P-C4'-P energy: -80.757 tors. eta vs tors. theta energy: -137.271 Dist. restrs. and SS energy: 64.277 (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: 5 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -2930.854714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2930.854714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2982.565454 (E_RNA) where: Base-Base interactions energy: -2042.085 where: short stacking energy: -883.073 Base-Backbone interact. energy: -4.161 local terms energy: -936.320074 where: bonds (distance) C4'-P energy: -173.950 bonds (distance) P-C4' energy: -159.400 flat angles C4'-P-C4' energy: -189.037 flat angles P-C4'-P energy: -143.418 tors. eta vs tors. theta energy: -270.516 Dist. restrs. and SS energy: 51.711 (S_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: 152 Temperature: 0.950000 Total energy: -2863.490541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2863.490541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2909.667131 (E_RNA) where: Base-Base interactions energy: -2018.310 where: short stacking energy: -872.182 Base-Backbone interact. energy: -0.999 local terms energy: -890.358966 where: bonds (distance) C4'-P energy: -151.840 bonds (distance) P-C4' energy: -165.823 flat angles C4'-P-C4' energy: -183.587 flat angles P-C4'-P energy: -112.456 tors. eta vs tors. theta energy: -276.654 Dist. restrs. and SS energy: 46.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -2799.369917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2799.369917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2847.220131 (E_RNA) where: Base-Base interactions energy: -1944.629 where: short stacking energy: -829.001 Base-Backbone interact. energy: -4.130 local terms energy: -898.460835 where: bonds (distance) C4'-P energy: -143.853 bonds (distance) P-C4' energy: -167.390 flat angles C4'-P-C4' energy: -182.019 flat angles P-C4'-P energy: -139.891 tors. eta vs tors. theta energy: -265.308 Dist. restrs. and SS energy: 47.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -2613.313070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2613.313070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2664.693925 (E_RNA) where: Base-Base interactions energy: -1850.286 where: short stacking energy: -784.010 Base-Backbone interact. energy: 4.057 local terms energy: -818.465349 where: bonds (distance) C4'-P energy: -143.450 bonds (distance) P-C4' energy: -148.663 flat angles C4'-P-C4' energy: -171.291 flat angles P-C4'-P energy: -120.272 tors. eta vs tors. theta energy: -234.789 Dist. restrs. and SS energy: 51.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -2478.521881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2478.521881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2523.556474 (E_RNA) where: Base-Base interactions energy: -1733.280 where: short stacking energy: -725.758 Base-Backbone interact. energy: 3.778 local terms energy: -794.054610 where: bonds (distance) C4'-P energy: -142.153 bonds (distance) P-C4' energy: -145.433 flat angles C4'-P-C4' energy: -162.481 flat angles P-C4'-P energy: -116.650 tors. eta vs tors. theta energy: -227.338 Dist. restrs. and SS energy: 45.035 (S_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: 152 Temperature: 1.150000 Total energy: -2310.593068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2310.593068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2361.430091 (E_RNA) where: Base-Base interactions energy: -1623.442 where: short stacking energy: -677.014 Base-Backbone interact. energy: 2.369 local terms energy: -740.356948 where: bonds (distance) C4'-P energy: -135.033 bonds (distance) P-C4' energy: -130.865 flat angles C4'-P-C4' energy: -173.225 flat angles P-C4'-P energy: -107.373 tors. eta vs tors. theta energy: -193.861 Dist. restrs. and SS energy: 50.837 (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: 8 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -2223.907583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.907583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.435081 (E_RNA) where: Base-Base interactions energy: -1555.727 where: short stacking energy: -651.529 Base-Backbone interact. energy: -3.785 local terms energy: -722.922940 where: bonds (distance) C4'-P energy: -131.508 bonds (distance) P-C4' energy: -130.976 flat angles C4'-P-C4' energy: -154.844 flat angles P-C4'-P energy: -105.699 tors. eta vs tors. theta energy: -199.896 Dist. restrs. and SS energy: 58.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -2149.105067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.105067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.055686 (E_RNA) where: Base-Base interactions energy: -1510.375 where: short stacking energy: -634.539 Base-Backbone interact. energy: -0.535 local terms energy: -693.146061 where: bonds (distance) C4'-P energy: -131.610 bonds (distance) P-C4' energy: -123.039 flat angles C4'-P-C4' energy: -144.153 flat angles P-C4'-P energy: -100.953 tors. eta vs tors. theta energy: -193.391 Dist. restrs. and SS energy: 54.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -1955.383209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.383209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.655471 (E_RNA) where: Base-Base interactions energy: -1422.851 where: short stacking energy: -579.547 Base-Backbone interact. energy: 18.726 local terms energy: -606.530626 where: bonds (distance) C4'-P energy: -100.352 bonds (distance) P-C4' energy: -136.105 flat angles C4'-P-C4' energy: -131.711 flat angles P-C4'-P energy: -83.568 tors. eta vs tors. theta energy: -154.796 Dist. restrs. and SS energy: 55.272 (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: 4 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -1838.088514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.088514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.103279 (E_RNA) where: Base-Base interactions energy: -1316.073 where: short stacking energy: -538.504 Base-Backbone interact. energy: -5.659 local terms energy: -586.371401 where: bonds (distance) C4'-P energy: -120.867 bonds (distance) P-C4' energy: -131.238 flat angles C4'-P-C4' energy: -121.740 flat angles P-C4'-P energy: -79.892 tors. eta vs tors. theta energy: -132.634 Dist. restrs. and SS energy: 70.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -2929.590837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2929.590837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2979.908800 (E_RNA) where: Base-Base interactions energy: -2045.204 where: short stacking energy: -864.710 Base-Backbone interact. energy: -2.964 local terms energy: -931.740453 where: bonds (distance) C4'-P energy: -171.380 bonds (distance) P-C4' energy: -163.819 flat angles C4'-P-C4' energy: -191.074 flat angles P-C4'-P energy: -134.751 tors. eta vs tors. theta energy: -270.716 Dist. restrs. and SS energy: 50.318 (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: 3 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -2867.811519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2867.811519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2918.531130 (E_RNA) where: Base-Base interactions energy: -2028.926 where: short stacking energy: -875.722 Base-Backbone interact. energy: -3.913 local terms energy: -885.692338 where: bonds (distance) C4'-P energy: -150.676 bonds (distance) P-C4' energy: -155.931 flat angles C4'-P-C4' energy: -187.363 flat angles P-C4'-P energy: -126.074 tors. eta vs tors. theta energy: -265.648 Dist. restrs. and SS energy: 50.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -2750.520571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2750.520571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2799.263213 (E_RNA) where: Base-Base interactions energy: -1963.136 where: short stacking energy: -828.662 Base-Backbone interact. energy: -0.127 local terms energy: -836.001005 where: bonds (distance) C4'-P energy: -143.637 bonds (distance) P-C4' energy: -150.179 flat angles C4'-P-C4' energy: -166.461 flat angles P-C4'-P energy: -117.038 tors. eta vs tors. theta energy: -258.685 Dist. restrs. and SS energy: 48.743 (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: 6 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -2612.789171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2612.789171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2674.344568 (E_RNA) where: Base-Base interactions energy: -1840.102 where: short stacking energy: -772.109 Base-Backbone interact. energy: -3.332 local terms energy: -830.910455 where: bonds (distance) C4'-P energy: -137.586 bonds (distance) P-C4' energy: -151.791 flat angles C4'-P-C4' energy: -179.566 flat angles P-C4'-P energy: -122.072 tors. eta vs tors. theta energy: -239.897 Dist. restrs. and SS energy: 61.555 (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: 2 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -2436.538201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.538201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2479.681609 (E_RNA) where: Base-Base interactions energy: -1689.319 where: short stacking energy: -728.667 Base-Backbone interact. energy: 0.418 local terms energy: -790.780202 where: bonds (distance) C4'-P energy: -139.712 bonds (distance) P-C4' energy: -147.396 flat angles C4'-P-C4' energy: -161.760 flat angles P-C4'-P energy: -119.547 tors. eta vs tors. theta energy: -222.364 Dist. restrs. and SS energy: 43.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -2287.976344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2287.976344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2341.893460 (E_RNA) where: Base-Base interactions energy: -1575.542 where: short stacking energy: -666.252 Base-Backbone interact. energy: -0.888 local terms energy: -765.462607 where: bonds (distance) C4'-P energy: -139.699 bonds (distance) P-C4' energy: -143.693 flat angles C4'-P-C4' energy: -162.569 flat angles P-C4'-P energy: -123.134 tors. eta vs tors. theta energy: -196.367 Dist. restrs. and SS energy: 53.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -2241.373928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.373928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.953664 (E_RNA) where: Base-Base interactions energy: -1565.827 where: short stacking energy: -640.455 Base-Backbone interact. energy: 2.952 local terms energy: -728.078078 where: bonds (distance) C4'-P energy: -128.335 bonds (distance) P-C4' energy: -136.309 flat angles C4'-P-C4' energy: -158.374 flat angles P-C4'-P energy: -112.289 tors. eta vs tors. theta energy: -192.771 Dist. restrs. and SS energy: 49.580 (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: 153 Temperature: 1.250000 Total energy: -2148.040499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.040499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.964345 (E_RNA) where: Base-Base interactions energy: -1480.524 where: short stacking energy: -618.761 Base-Backbone interact. energy: -3.851 local terms energy: -723.588657 where: bonds (distance) C4'-P energy: -147.086 bonds (distance) P-C4' energy: -152.905 flat angles C4'-P-C4' energy: -138.045 flat angles P-C4'-P energy: -106.307 tors. eta vs tors. theta energy: -179.245 Dist. restrs. and SS energy: 59.924 (S_DIST_RNA) chem. 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: -1932.527880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.527880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.770257 (E_RNA) where: Base-Base interactions energy: -1386.978 where: short stacking energy: -556.082 Base-Backbone interact. energy: 3.994 local terms energy: -610.786027 where: bonds (distance) C4'-P energy: -133.003 bonds (distance) P-C4' energy: -110.041 flat angles C4'-P-C4' energy: -151.708 flat angles P-C4'-P energy: -84.310 tors. eta vs tors. theta energy: -131.725 Dist. restrs. and SS energy: 61.242 (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: 153 Temperature: 1.350000 Total energy: -1855.366220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.366220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.111467 (E_RNA) where: Base-Base interactions energy: -1350.205 where: short stacking energy: -551.340 Base-Backbone interact. energy: 7.028 local terms energy: -578.934992 where: bonds (distance) C4'-P energy: -95.769 bonds (distance) P-C4' energy: -126.741 flat angles C4'-P-C4' energy: -138.484 flat angles P-C4'-P energy: -73.385 tors. eta vs tors. theta energy: -144.556 Dist. restrs. and SS energy: 66.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -2907.992240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2907.992240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2953.411923 (E_RNA) where: Base-Base interactions energy: -2049.353 where: short stacking energy: -853.415 Base-Backbone interact. energy: -3.838 local terms energy: -900.220072 where: bonds (distance) C4'-P energy: -152.203 bonds (distance) P-C4' energy: -160.278 flat angles C4'-P-C4' energy: -193.572 flat angles P-C4'-P energy: -129.439 tors. eta vs tors. theta energy: -264.728 Dist. restrs. and SS energy: 45.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -2871.730750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2871.730750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2921.189965 (E_RNA) where: Base-Base interactions energy: -2005.196 where: short stacking energy: -864.850 Base-Backbone interact. energy: -3.670 local terms energy: -912.323319 where: bonds (distance) C4'-P energy: -168.914 bonds (distance) P-C4' energy: -156.074 flat angles C4'-P-C4' energy: -185.318 flat angles P-C4'-P energy: -131.992 tors. eta vs tors. theta energy: -270.025 Dist. restrs. and SS energy: 49.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -2747.769498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2747.769498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2799.103500 (E_RNA) where: Base-Base interactions energy: -1916.963 where: short stacking energy: -803.347 Base-Backbone interact. energy: -1.405 local terms energy: -880.735973 where: bonds (distance) C4'-P energy: -157.281 bonds (distance) P-C4' energy: -161.933 flat angles C4'-P-C4' energy: -175.571 flat angles P-C4'-P energy: -127.985 tors. eta vs tors. theta energy: -257.966 Dist. restrs. and SS energy: 51.334 (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: 154 Temperature: 1.050000 Total energy: -2626.589807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2626.589807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2683.217451 (E_RNA) where: Base-Base interactions energy: -1868.878 where: short stacking energy: -763.034 Base-Backbone interact. energy: 0.046 local terms energy: -814.386253 where: bonds (distance) C4'-P energy: -135.996 bonds (distance) P-C4' energy: -159.305 flat angles C4'-P-C4' energy: -158.382 flat angles P-C4'-P energy: -126.529 tors. eta vs tors. theta energy: -234.174 Dist. restrs. and SS energy: 56.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -2487.135355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2487.135355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2537.289204 (E_RNA) where: Base-Base interactions energy: -1738.504 where: short stacking energy: -777.191 Base-Backbone interact. energy: -1.799 local terms energy: -796.986189 where: bonds (distance) C4'-P energy: -137.625 bonds (distance) P-C4' energy: -151.448 flat angles C4'-P-C4' energy: -169.804 flat angles P-C4'-P energy: -113.034 tors. eta vs tors. theta energy: -225.075 Dist. restrs. and SS energy: 50.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -2289.089081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.089081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2340.406993 (E_RNA) where: Base-Base interactions energy: -1624.782 where: short stacking energy: -683.742 Base-Backbone interact. energy: 5.282 local terms energy: -720.907901 where: bonds (distance) C4'-P energy: -135.706 bonds (distance) P-C4' energy: -130.547 flat angles C4'-P-C4' energy: -164.329 flat angles P-C4'-P energy: -90.354 tors. eta vs tors. theta energy: -199.972 Dist. restrs. and SS energy: 51.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -2276.252444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.252444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.351528 (E_RNA) where: Base-Base interactions energy: -1596.331 where: short stacking energy: -667.580 Base-Backbone interact. energy: -1.227 local terms energy: -728.793020 where: bonds (distance) C4'-P energy: -127.442 bonds (distance) P-C4' energy: -138.533 flat angles C4'-P-C4' energy: -144.715 flat angles P-C4'-P energy: -111.816 tors. eta vs tors. theta energy: -206.288 Dist. restrs. and SS energy: 50.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -2112.475930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.475930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.458838 (E_RNA) where: Base-Base interactions energy: -1474.789 where: short stacking energy: -627.699 Base-Backbone interact. energy: -2.750 local terms energy: -696.919431 where: bonds (distance) C4'-P energy: -137.238 bonds (distance) P-C4' energy: -137.995 flat angles C4'-P-C4' energy: -159.970 flat angles P-C4'-P energy: -79.810 tors. eta vs tors. theta energy: -181.907 Dist. restrs. and SS energy: 61.983 (S_DIST_RNA) chem. 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: -1904.577407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.577407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.294600 (E_RNA) where: Base-Base interactions energy: -1347.109 where: short stacking energy: -540.198 Base-Backbone interact. energy: -1.091 local terms energy: -621.095054 where: bonds (distance) C4'-P energy: -132.715 bonds (distance) P-C4' energy: -112.560 flat angles C4'-P-C4' energy: -143.082 flat angles P-C4'-P energy: -84.079 tors. eta vs tors. theta energy: -148.660 Dist. restrs. and SS energy: 64.717 (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: 4 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -1833.638733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.638733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.672236 (E_RNA) where: Base-Base interactions energy: -1336.005 where: short stacking energy: -569.854 Base-Backbone interact. energy: -0.931 local terms energy: -561.737126 where: bonds (distance) C4'-P energy: -98.389 bonds (distance) P-C4' energy: -116.157 flat angles C4'-P-C4' energy: -112.414 flat angles P-C4'-P energy: -82.768 tors. eta vs tors. theta energy: -152.010 Dist. restrs. and SS energy: 65.034 (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: 5 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -2917.787296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2917.787296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2963.780994 (E_RNA) where: Base-Base interactions energy: -2044.976 where: short stacking energy: -878.794 Base-Backbone interact. energy: -3.379 local terms energy: -915.426871 where: bonds (distance) C4'-P energy: -159.539 bonds (distance) P-C4' energy: -167.592 flat angles C4'-P-C4' energy: -187.258 flat angles P-C4'-P energy: -125.060 tors. eta vs tors. theta energy: -275.977 Dist. restrs. and SS energy: 45.994 (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: 3 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -2833.957817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2833.957817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2883.712654 (E_RNA) where: Base-Base interactions energy: -1957.183 where: short stacking energy: -859.635 Base-Backbone interact. energy: -2.005 local terms energy: -924.525505 where: bonds (distance) C4'-P energy: -157.710 bonds (distance) P-C4' energy: -156.901 flat angles C4'-P-C4' energy: -197.314 flat angles P-C4'-P energy: -139.836 tors. eta vs tors. theta energy: -272.766 Dist. restrs. and SS energy: 49.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -2758.121051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2758.121051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2804.730230 (E_RNA) where: Base-Base interactions energy: -1950.493 where: short stacking energy: -845.025 Base-Backbone interact. energy: -1.654 local terms energy: -852.582772 where: bonds (distance) C4'-P energy: -134.696 bonds (distance) P-C4' energy: -144.650 flat angles C4'-P-C4' energy: -173.288 flat angles P-C4'-P energy: -124.147 tors. eta vs tors. theta energy: -275.801 Dist. restrs. and SS energy: 46.609 (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: 6 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -2595.682054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2595.682054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2652.117883 (E_RNA) where: Base-Base interactions energy: -1858.106 where: short stacking energy: -773.369 Base-Backbone interact. energy: -1.076 local terms energy: -792.936218 where: bonds (distance) C4'-P energy: -137.171 bonds (distance) P-C4' energy: -134.144 flat angles C4'-P-C4' energy: -184.000 flat angles P-C4'-P energy: -108.807 tors. eta vs tors. theta energy: -228.814 Dist. restrs. and SS energy: 56.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -2501.764734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2501.764734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2541.869003 (E_RNA) where: Base-Base interactions energy: -1731.068 where: short stacking energy: -740.878 Base-Backbone interact. energy: -1.959 local terms energy: -808.842068 where: bonds (distance) C4'-P energy: -145.695 bonds (distance) P-C4' energy: -145.695 flat angles C4'-P-C4' energy: -177.340 flat angles P-C4'-P energy: -117.625 tors. eta vs tors. theta energy: -222.487 Dist. restrs. and SS energy: 40.104 (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: 8 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -2278.768603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.768603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2324.027925 (E_RNA) where: Base-Base interactions energy: -1580.855 where: short stacking energy: -666.337 Base-Backbone interact. energy: 1.971 local terms energy: -745.143669 where: bonds (distance) C4'-P energy: -125.150 bonds (distance) P-C4' energy: -139.878 flat angles C4'-P-C4' energy: -156.319 flat angles P-C4'-P energy: -123.105 tors. eta vs tors. theta energy: -200.691 Dist. restrs. and SS energy: 45.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -2196.675359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.675359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.588546 (E_RNA) where: Base-Base interactions energy: -1543.377 where: short stacking energy: -636.722 Base-Backbone interact. energy: -1.397 local terms energy: -705.814289 where: bonds (distance) C4'-P energy: -128.452 bonds (distance) P-C4' energy: -139.672 flat angles C4'-P-C4' energy: -152.495 flat angles P-C4'-P energy: -99.647 tors. eta vs tors. theta energy: -185.548 Dist. restrs. and SS energy: 53.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -2130.200330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.200330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.978592 (E_RNA) where: Base-Base interactions energy: -1502.804 where: short stacking energy: -622.740 Base-Backbone interact. energy: 1.941 local terms energy: -684.114986 where: bonds (distance) C4'-P energy: -127.972 bonds (distance) P-C4' energy: -146.895 flat angles C4'-P-C4' energy: -136.517 flat angles P-C4'-P energy: -98.273 tors. eta vs tors. theta energy: -174.458 Dist. restrs. and SS energy: 54.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -1886.772272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.772272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.387982 (E_RNA) where: Base-Base interactions energy: -1322.387 where: short stacking energy: -540.429 Base-Backbone interact. energy: 2.895 local terms energy: -630.896219 where: bonds (distance) C4'-P energy: -132.878 bonds (distance) P-C4' energy: -122.018 flat angles C4'-P-C4' energy: -147.230 flat angles P-C4'-P energy: -72.117 tors. eta vs tors. theta energy: -156.653 Dist. restrs. and SS energy: 63.616 (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: 4 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -1828.911321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1828.911321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.071382 (E_RNA) where: Base-Base interactions energy: -1290.748 where: short stacking energy: -558.999 Base-Backbone interact. energy: 0.389 local terms energy: -603.712237 where: bonds (distance) C4'-P energy: -107.538 bonds (distance) P-C4' energy: -122.442 flat angles C4'-P-C4' energy: -138.516 flat angles P-C4'-P energy: -84.556 tors. eta vs tors. theta energy: -150.661 Dist. restrs. and SS energy: 65.160 (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: 5 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -2917.818950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2917.818950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2970.334425 (E_RNA) where: Base-Base interactions energy: -2057.287 where: short stacking energy: -858.636 Base-Backbone interact. energy: -4.220 local terms energy: -908.827711 where: bonds (distance) C4'-P energy: -146.682 bonds (distance) P-C4' energy: -157.219 flat angles C4'-P-C4' energy: -194.966 flat angles P-C4'-P energy: -132.312 tors. eta vs tors. theta energy: -277.649 Dist. restrs. and SS energy: 52.515 (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: 3 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -2874.147899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2874.147899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2922.717549 (E_RNA) where: Base-Base interactions energy: -2008.306 where: short stacking energy: -865.877 Base-Backbone interact. energy: 0.897 local terms energy: -915.308196 where: bonds (distance) C4'-P energy: -152.069 bonds (distance) P-C4' energy: -162.483 flat angles C4'-P-C4' energy: -191.289 flat angles P-C4'-P energy: -137.068 tors. eta vs tors. theta energy: -272.399 Dist. restrs. and SS energy: 48.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -2794.572632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2794.572632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2842.038172 (E_RNA) where: Base-Base interactions energy: -1964.349 where: short stacking energy: -845.242 Base-Backbone interact. energy: -1.336 local terms energy: -876.353375 where: bonds (distance) C4'-P energy: -146.361 bonds (distance) P-C4' energy: -171.696 flat angles C4'-P-C4' energy: -181.427 flat angles P-C4'-P energy: -116.726 tors. eta vs tors. theta energy: -260.144 Dist. restrs. and SS energy: 47.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -2601.554386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2601.554386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2664.116298 (E_RNA) where: Base-Base interactions energy: -1864.652 where: short stacking energy: -782.332 Base-Backbone interact. energy: -2.425 local terms energy: -797.039319 where: bonds (distance) C4'-P energy: -142.589 bonds (distance) P-C4' energy: -134.906 flat angles C4'-P-C4' energy: -178.405 flat angles P-C4'-P energy: -101.693 tors. eta vs tors. theta energy: -239.447 Dist. restrs. and SS energy: 62.562 (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: 2 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -2466.405966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2466.405966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2512.386634 (E_RNA) where: Base-Base interactions energy: -1737.669 where: short stacking energy: -770.179 Base-Backbone interact. energy: -1.320 local terms energy: -773.397926 where: bonds (distance) C4'-P energy: -141.744 bonds (distance) P-C4' energy: -148.532 flat angles C4'-P-C4' energy: -164.906 flat angles P-C4'-P energy: -100.390 tors. eta vs tors. theta energy: -217.826 Dist. restrs. and SS energy: 45.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -2338.522655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2338.522655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2385.373533 (E_RNA) where: Base-Base interactions energy: -1644.803 where: short stacking energy: -676.389 Base-Backbone interact. energy: 1.082 local terms energy: -741.653126 where: bonds (distance) C4'-P energy: -147.327 bonds (distance) P-C4' energy: -127.459 flat angles C4'-P-C4' energy: -152.866 flat angles P-C4'-P energy: -99.200 tors. eta vs tors. theta energy: -214.801 Dist. restrs. and SS energy: 46.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -2195.700000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.700000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.753806 (E_RNA) where: Base-Base interactions energy: -1583.098 where: short stacking energy: -673.181 Base-Backbone interact. energy: 3.582 local terms energy: -669.238351 where: bonds (distance) C4'-P energy: -130.384 bonds (distance) P-C4' energy: -117.288 flat angles C4'-P-C4' energy: -143.169 flat angles P-C4'-P energy: -83.204 tors. eta vs tors. theta energy: -195.192 Dist. restrs. and SS energy: 53.054 (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: 7 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -2090.430099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.430099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.532288 (E_RNA) where: Base-Base interactions energy: -1463.770 where: short stacking energy: -613.681 Base-Backbone interact. energy: 1.011 local terms energy: -683.773668 where: bonds (distance) C4'-P energy: -130.846 bonds (distance) P-C4' energy: -128.778 flat angles C4'-P-C4' energy: -138.348 flat angles P-C4'-P energy: -96.246 tors. eta vs tors. theta energy: -189.556 Dist. restrs. and SS energy: 56.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -1980.731332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.731332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.063159 (E_RNA) where: Base-Base interactions energy: -1405.889 where: short stacking energy: -593.604 Base-Backbone interact. energy: -5.519 local terms energy: -627.654939 where: bonds (distance) C4'-P energy: -104.727 bonds (distance) P-C4' energy: -147.802 flat angles C4'-P-C4' energy: -141.280 flat angles P-C4'-P energy: -77.177 tors. eta vs tors. theta energy: -156.668 Dist. restrs. and SS energy: 58.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -1900.877928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.877928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.552078 (E_RNA) where: Base-Base interactions energy: -1360.526 where: short stacking energy: -540.787 Base-Backbone interact. energy: 0.495 local terms energy: -600.521470 where: bonds (distance) C4'-P energy: -109.820 bonds (distance) P-C4' energy: -130.417 flat angles C4'-P-C4' energy: -116.588 flat angles P-C4'-P energy: -87.155 tors. eta vs tors. theta energy: -156.541 Dist. restrs. and SS energy: 59.674 (S_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: 157 Temperature: 0.900000 Total energy: -2926.989948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2926.989948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2978.479110 (E_RNA) where: Base-Base interactions energy: -2063.700 where: short stacking energy: -877.818 Base-Backbone interact. energy: -0.415 local terms energy: -914.364057 where: bonds (distance) C4'-P energy: -164.407 bonds (distance) P-C4' energy: -161.799 flat angles C4'-P-C4' energy: -196.019 flat angles P-C4'-P energy: -128.448 tors. eta vs tors. theta energy: -263.690 Dist. restrs. and SS energy: 51.489 (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: 3 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -2874.481071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2874.481071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2928.356741 (E_RNA) where: Base-Base interactions energy: -2017.909 where: short stacking energy: -861.735 Base-Backbone interact. energy: -2.713 local terms energy: -907.734626 where: bonds (distance) C4'-P energy: -155.116 bonds (distance) P-C4' energy: -160.435 flat angles C4'-P-C4' energy: -185.642 flat angles P-C4'-P energy: -134.970 tors. eta vs tors. theta energy: -271.572 Dist. restrs. and SS energy: 53.876 (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: 1 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -2769.477495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2769.477495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2821.205825 (E_RNA) where: Base-Base interactions energy: -1952.343 where: short stacking energy: -846.150 Base-Backbone interact. energy: -1.521 local terms energy: -867.341491 where: bonds (distance) C4'-P energy: -147.271 bonds (distance) P-C4' energy: -140.732 flat angles C4'-P-C4' energy: -182.182 flat angles P-C4'-P energy: -131.759 tors. eta vs tors. theta energy: -265.398 Dist. restrs. and SS energy: 51.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -2569.385788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2569.385788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2623.161041 (E_RNA) where: Base-Base interactions energy: -1809.396 where: short stacking energy: -767.305 Base-Backbone interact. energy: -2.092 local terms energy: -811.673512 where: bonds (distance) C4'-P energy: -125.433 bonds (distance) P-C4' energy: -151.380 flat angles C4'-P-C4' energy: -177.155 flat angles P-C4'-P energy: -120.616 tors. eta vs tors. theta energy: -237.088 Dist. restrs. and SS energy: 53.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -2466.508392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2466.508392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2511.748461 (E_RNA) where: Base-Base interactions energy: -1700.780 where: short stacking energy: -747.549 Base-Backbone interact. energy: -1.309 local terms energy: -809.659649 where: bonds (distance) C4'-P energy: -139.918 bonds (distance) P-C4' energy: -138.809 flat angles C4'-P-C4' energy: -177.239 flat angles P-C4'-P energy: -115.772 tors. eta vs tors. theta energy: -237.922 Dist. restrs. and SS energy: 45.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -2312.980770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2312.980770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2360.384639 (E_RNA) where: Base-Base interactions energy: -1614.802 where: short stacking energy: -670.173 Base-Backbone interact. energy: -2.724 local terms energy: -742.858038 where: bonds (distance) C4'-P energy: -145.881 bonds (distance) P-C4' energy: -137.600 flat angles C4'-P-C4' energy: -166.273 flat angles P-C4'-P energy: -96.584 tors. eta vs tors. theta energy: -196.520 Dist. restrs. and SS energy: 47.404 (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: 9 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -2183.484602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.484602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.658267 (E_RNA) where: Base-Base interactions energy: -1518.419 where: short stacking energy: -644.929 Base-Backbone interact. energy: 1.558 local terms energy: -724.797107 where: bonds (distance) C4'-P energy: -123.095 bonds (distance) P-C4' energy: -138.705 flat angles C4'-P-C4' energy: -162.164 flat angles P-C4'-P energy: -108.873 tors. eta vs tors. theta energy: -191.960 Dist. restrs. and SS energy: 58.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -2129.977007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.977007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.014957 (E_RNA) where: Base-Base interactions energy: -1516.491 where: short stacking energy: -659.275 Base-Backbone interact. energy: -2.177 local terms energy: -667.346916 where: bonds (distance) C4'-P energy: -113.580 bonds (distance) P-C4' energy: -133.617 flat angles C4'-P-C4' energy: -139.438 flat angles P-C4'-P energy: -95.769 tors. eta vs tors. theta energy: -184.942 Dist. restrs. and SS energy: 56.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -1982.628257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.628257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.066817 (E_RNA) where: Base-Base interactions energy: -1398.790 where: short stacking energy: -565.704 Base-Backbone interact. energy: 1.687 local terms energy: -636.964130 where: bonds (distance) C4'-P energy: -105.571 bonds (distance) P-C4' energy: -143.738 flat angles C4'-P-C4' energy: -136.030 flat angles P-C4'-P energy: -91.970 tors. eta vs tors. theta energy: -159.655 Dist. restrs. and SS energy: 51.439 (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: 157 Temperature: 1.350000 Total energy: -1810.045586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.045586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.866947 (E_RNA) where: Base-Base interactions energy: -1310.529 where: short stacking energy: -509.843 Base-Backbone interact. energy: 0.236 local terms energy: -558.573995 where: bonds (distance) C4'-P energy: -123.553 bonds (distance) P-C4' energy: -105.630 flat angles C4'-P-C4' energy: -117.138 flat angles P-C4'-P energy: -72.739 tors. eta vs tors. theta energy: -139.513 Dist. restrs. and SS energy: 58.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -2921.996820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2921.996820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2968.434072 (E_RNA) where: Base-Base interactions energy: -2039.612 where: short stacking energy: -877.702 Base-Backbone interact. energy: -3.029 local terms energy: -925.792817 where: bonds (distance) C4'-P energy: -162.250 bonds (distance) P-C4' energy: -176.461 flat angles C4'-P-C4' energy: -189.829 flat angles P-C4'-P energy: -123.951 tors. eta vs tors. theta energy: -273.303 Dist. restrs. and SS energy: 46.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -2869.213303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2869.213303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2918.887617 (E_RNA) where: Base-Base interactions energy: -2037.358 where: short stacking energy: -859.614 Base-Backbone interact. energy: -5.257 local terms energy: -876.272525 where: bonds (distance) C4'-P energy: -155.478 bonds (distance) P-C4' energy: -149.258 flat angles C4'-P-C4' energy: -188.018 flat angles P-C4'-P energy: -118.085 tors. eta vs tors. theta energy: -265.434 Dist. restrs. and SS energy: 49.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -2769.433545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2769.433545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2820.290761 (E_RNA) where: Base-Base interactions energy: -1951.449 where: short stacking energy: -833.359 Base-Backbone interact. energy: 0.084 local terms energy: -868.925089 where: bonds (distance) C4'-P energy: -148.632 bonds (distance) P-C4' energy: -156.730 flat angles C4'-P-C4' energy: -178.023 flat angles P-C4'-P energy: -121.400 tors. eta vs tors. theta energy: -264.139 Dist. restrs. and SS energy: 50.857 (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: 158 Temperature: 1.050000 Total energy: -2561.678645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2561.678645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2615.623720 (E_RNA) where: Base-Base interactions energy: -1807.936 where: short stacking energy: -746.054 Base-Backbone interact. energy: -3.013 local terms energy: -804.674910 where: bonds (distance) C4'-P energy: -143.335 bonds (distance) P-C4' energy: -148.121 flat angles C4'-P-C4' energy: -179.425 flat angles P-C4'-P energy: -109.073 tors. eta vs tors. theta energy: -224.721 Dist. restrs. and SS energy: 53.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -2451.460820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2451.460820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2499.102854 (E_RNA) where: Base-Base interactions energy: -1711.496 where: short stacking energy: -733.578 Base-Backbone interact. energy: -2.385 local terms energy: -785.221331 where: bonds (distance) C4'-P energy: -130.446 bonds (distance) P-C4' energy: -146.166 flat angles C4'-P-C4' energy: -171.185 flat angles P-C4'-P energy: -107.321 tors. eta vs tors. theta energy: -230.105 Dist. restrs. and SS energy: 47.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -2405.490892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2405.490892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2468.352674 (E_RNA) where: Base-Base interactions energy: -1700.077 where: short stacking energy: -709.265 Base-Backbone interact. energy: 1.893 local terms energy: -770.167794 where: bonds (distance) C4'-P energy: -143.885 bonds (distance) P-C4' energy: -140.145 flat angles C4'-P-C4' energy: -171.877 flat angles P-C4'-P energy: -102.761 tors. eta vs tors. theta energy: -211.499 Dist. restrs. and SS energy: 62.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -2199.662205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.662205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.693387 (E_RNA) where: Base-Base interactions energy: -1514.160 where: short stacking energy: -623.679 Base-Backbone interact. energy: -0.485 local terms energy: -737.047864 where: bonds (distance) C4'-P energy: -136.115 bonds (distance) P-C4' energy: -150.481 flat angles C4'-P-C4' energy: -163.510 flat angles P-C4'-P energy: -100.967 tors. eta vs tors. theta energy: -185.974 Dist. restrs. and SS energy: 52.031 (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: 158 Temperature: 1.250000 Total energy: -2123.449438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.449438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.158014 (E_RNA) where: Base-Base interactions energy: -1487.325 where: short stacking energy: -636.037 Base-Backbone interact. energy: 1.114 local terms energy: -695.947122 where: bonds (distance) C4'-P energy: -112.819 bonds (distance) P-C4' energy: -138.693 flat angles C4'-P-C4' energy: -151.610 flat angles P-C4'-P energy: -99.921 tors. eta vs tors. theta energy: -192.905 Dist. restrs. and SS energy: 58.709 (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: 10 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -1960.040093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.040093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.082777 (E_RNA) where: Base-Base interactions energy: -1400.075 where: short stacking energy: -618.396 Base-Backbone interact. energy: -0.990 local terms energy: -613.017221 where: bonds (distance) C4'-P energy: -98.926 bonds (distance) P-C4' energy: -129.333 flat angles C4'-P-C4' energy: -141.618 flat angles P-C4'-P energy: -72.992 tors. eta vs tors. theta energy: -170.148 Dist. restrs. and SS energy: 54.043 (S_DIST_RNA) chem. 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: -1897.694730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.694730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.830660 (E_RNA) where: Base-Base interactions energy: -1335.961 where: short stacking energy: -548.624 Base-Backbone interact. energy: -3.715 local terms energy: -614.154665 where: bonds (distance) C4'-P energy: -106.600 bonds (distance) P-C4' energy: -117.671 flat angles C4'-P-C4' energy: -144.065 flat angles P-C4'-P energy: -82.396 tors. eta vs tors. theta energy: -163.422 Dist. restrs. and SS energy: 56.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -2932.776685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2932.776685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2982.410656 (E_RNA) where: Base-Base interactions energy: -2067.077 where: short stacking energy: -886.921 Base-Backbone interact. energy: -2.104 local terms energy: -913.229554 where: bonds (distance) C4'-P energy: -144.061 bonds (distance) P-C4' energy: -168.071 flat angles C4'-P-C4' energy: -192.956 flat angles P-C4'-P energy: -130.960 tors. eta vs tors. theta energy: -277.181 Dist. restrs. and SS energy: 49.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -2864.465201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2864.465201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2917.724860 (E_RNA) where: Base-Base interactions energy: -2014.871 where: short stacking energy: -853.663 Base-Backbone interact. energy: -4.182 local terms energy: -898.672377 where: bonds (distance) C4'-P energy: -159.028 bonds (distance) P-C4' energy: -166.491 flat angles C4'-P-C4' energy: -184.384 flat angles P-C4'-P energy: -124.448 tors. eta vs tors. theta energy: -264.322 Dist. restrs. and SS energy: 53.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -2762.463053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2762.463053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2811.614426 (E_RNA) where: Base-Base interactions energy: -1969.768 where: short stacking energy: -840.562 Base-Backbone interact. energy: -2.339 local terms energy: -839.507510 where: bonds (distance) C4'-P energy: -140.687 bonds (distance) P-C4' energy: -128.529 flat angles C4'-P-C4' energy: -185.493 flat angles P-C4'-P energy: -126.196 tors. eta vs tors. theta energy: -258.603 Dist. restrs. and SS energy: 49.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -2541.175528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2541.175528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2591.934819 (E_RNA) where: Base-Base interactions energy: -1762.013 where: short stacking energy: -762.955 Base-Backbone interact. energy: -2.600 local terms energy: -827.321027 where: bonds (distance) C4'-P energy: -162.509 bonds (distance) P-C4' energy: -139.084 flat angles C4'-P-C4' energy: -177.922 flat angles P-C4'-P energy: -115.570 tors. eta vs tors. theta energy: -232.236 Dist. restrs. and SS energy: 50.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -2534.036285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2534.036285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2594.660207 (E_RNA) where: Base-Base interactions energy: -1777.675 where: short stacking energy: -747.206 Base-Backbone interact. energy: -3.634 local terms energy: -813.350858 where: bonds (distance) C4'-P energy: -136.748 bonds (distance) P-C4' energy: -134.014 flat angles C4'-P-C4' energy: -173.118 flat angles P-C4'-P energy: -124.995 tors. eta vs tors. theta energy: -244.476 Dist. restrs. and SS energy: 60.624 (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: 8 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -2433.655923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2433.655923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2482.004350 (E_RNA) where: Base-Base interactions energy: -1697.692 where: short stacking energy: -722.433 Base-Backbone interact. energy: -4.440 local terms energy: -779.872950 where: bonds (distance) C4'-P energy: -126.172 bonds (distance) P-C4' energy: -144.978 flat angles C4'-P-C4' energy: -168.809 flat angles P-C4'-P energy: -107.018 tors. eta vs tors. theta energy: -232.897 Dist. restrs. and SS energy: 48.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -2189.150642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.150642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.440612 (E_RNA) where: Base-Base interactions energy: -1507.473 where: short stacking energy: -638.048 Base-Backbone interact. energy: 0.470 local terms energy: -733.437963 where: bonds (distance) C4'-P energy: -131.356 bonds (distance) P-C4' energy: -149.365 flat angles C4'-P-C4' energy: -166.801 flat angles P-C4'-P energy: -96.740 tors. eta vs tors. theta energy: -189.175 Dist. restrs. and SS energy: 51.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -2135.979449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.979449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.095976 (E_RNA) where: Base-Base interactions energy: -1506.960 where: short stacking energy: -626.017 Base-Backbone interact. energy: -0.544 local terms energy: -689.591863 where: bonds (distance) C4'-P energy: -133.491 bonds (distance) P-C4' energy: -112.895 flat angles C4'-P-C4' energy: -146.740 flat angles P-C4'-P energy: -108.946 tors. eta vs tors. theta energy: -187.520 Dist. restrs. and SS energy: 61.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -1996.809392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.809392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.758489 (E_RNA) where: Base-Base interactions energy: -1384.458 where: short stacking energy: -595.758 Base-Backbone interact. energy: -1.521 local terms energy: -675.780341 where: bonds (distance) C4'-P energy: -139.916 bonds (distance) P-C4' energy: -134.683 flat angles C4'-P-C4' energy: -152.982 flat angles P-C4'-P energy: -94.356 tors. eta vs tors. theta energy: -153.844 Dist. restrs. and SS energy: 64.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -1880.175210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.175210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.600582 (E_RNA) where: Base-Base interactions energy: -1314.743 where: short stacking energy: -553.643 Base-Backbone interact. energy: -0.323 local terms energy: -637.534805 where: bonds (distance) C4'-P energy: -135.835 bonds (distance) P-C4' energy: -113.780 flat angles C4'-P-C4' energy: -139.422 flat angles P-C4'-P energy: -90.727 tors. eta vs tors. theta energy: -157.770 Dist. restrs. and SS energy: 72.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -2931.103320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2931.103320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2983.541353 (E_RNA) where: Base-Base interactions energy: -2096.560 where: short stacking energy: -895.416 Base-Backbone interact. energy: -1.516 local terms energy: -885.465361 where: bonds (distance) C4'-P energy: -155.173 bonds (distance) P-C4' energy: -145.356 flat angles C4'-P-C4' energy: -188.333 flat angles P-C4'-P energy: -126.747 tors. eta vs tors. theta energy: -269.856 Dist. restrs. and SS energy: 52.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -2846.019829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2846.019829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2894.942934 (E_RNA) where: Base-Base interactions energy: -2015.161 where: short stacking energy: -844.369 Base-Backbone interact. energy: -1.074 local terms energy: -878.707990 where: bonds (distance) C4'-P energy: -141.413 bonds (distance) P-C4' energy: -151.482 flat angles C4'-P-C4' energy: -181.842 flat angles P-C4'-P energy: -148.286 tors. eta vs tors. theta energy: -255.685 Dist. restrs. and SS energy: 48.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -2784.919629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2784.919629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2836.264487 (E_RNA) where: Base-Base interactions energy: -1980.144 where: short stacking energy: -818.751 Base-Backbone interact. energy: -0.910 local terms energy: -855.210536 where: bonds (distance) C4'-P energy: -159.726 bonds (distance) P-C4' energy: -153.319 flat angles C4'-P-C4' energy: -178.417 flat angles P-C4'-P energy: -107.616 tors. eta vs tors. theta energy: -256.133 Dist. restrs. and SS energy: 51.345 (S_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: 160 Temperature: 1.050000 Total energy: -2590.176349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2590.176349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2639.101381 (E_RNA) where: Base-Base interactions energy: -1815.402 where: short stacking energy: -777.768 Base-Backbone interact. energy: -2.189 local terms energy: -821.510708 where: bonds (distance) C4'-P energy: -142.473 bonds (distance) P-C4' energy: -151.043 flat angles C4'-P-C4' energy: -187.298 flat angles P-C4'-P energy: -113.374 tors. eta vs tors. theta energy: -227.324 Dist. restrs. and SS energy: 48.925 (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: 6 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -2545.792854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2545.792854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2603.932985 (E_RNA) where: Base-Base interactions energy: -1848.301 where: short stacking energy: -758.026 Base-Backbone interact. energy: -3.271 local terms energy: -752.361812 where: bonds (distance) C4'-P energy: -135.625 bonds (distance) P-C4' energy: -121.127 flat angles C4'-P-C4' energy: -162.694 flat angles P-C4'-P energy: -92.397 tors. eta vs tors. theta energy: -240.519 Dist. restrs. and SS energy: 58.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -2453.720156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.720156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2501.494968 (E_RNA) where: Base-Base interactions energy: -1719.990 where: short stacking energy: -716.164 Base-Backbone interact. energy: -0.596 local terms energy: -780.909693 where: bonds (distance) C4'-P energy: -164.170 bonds (distance) P-C4' energy: -141.762 flat angles C4'-P-C4' energy: -156.036 flat angles P-C4'-P energy: -98.106 tors. eta vs tors. theta energy: -220.836 Dist. restrs. and SS energy: 47.775 (S_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: 160 Temperature: 1.200000 Total energy: -2202.692529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.692529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.212057 (E_RNA) where: Base-Base interactions energy: -1550.887 where: short stacking energy: -652.253 Base-Backbone interact. energy: -3.499 local terms energy: -702.826523 where: bonds (distance) C4'-P energy: -133.520 bonds (distance) P-C4' energy: -122.079 flat angles C4'-P-C4' energy: -142.786 flat angles P-C4'-P energy: -102.532 tors. eta vs tors. theta energy: -201.909 Dist. restrs. and SS energy: 54.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -2076.890297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.890297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.946203 (E_RNA) where: Base-Base interactions energy: -1451.564 where: short stacking energy: -621.845 Base-Backbone interact. energy: 1.976 local terms energy: -680.358048 where: bonds (distance) C4'-P energy: -153.420 bonds (distance) P-C4' energy: -128.305 flat angles C4'-P-C4' energy: -134.886 flat angles P-C4'-P energy: -84.212 tors. eta vs tors. theta energy: -179.534 Dist. restrs. and SS energy: 53.056 (S_DIST_RNA) chem. 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: -1947.029552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.029552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.338616 (E_RNA) where: Base-Base interactions energy: -1375.622 where: short stacking energy: -558.654 Base-Backbone interact. energy: -1.853 local terms energy: -647.863590 where: bonds (distance) C4'-P energy: -136.793 bonds (distance) P-C4' energy: -135.702 flat angles C4'-P-C4' energy: -139.314 flat angles P-C4'-P energy: -84.816 tors. eta vs tors. theta energy: -151.239 Dist. restrs. and SS energy: 78.309 (S_DIST_RNA) chem. 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: -1855.205220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.205220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.758788 (E_RNA) where: Base-Base interactions energy: -1313.542 where: short stacking energy: -540.505 Base-Backbone interact. energy: 0.261 local terms energy: -609.478212 where: bonds (distance) C4'-P energy: -106.745 bonds (distance) P-C4' energy: -138.523 flat angles C4'-P-C4' energy: -148.610 flat angles P-C4'-P energy: -76.785 tors. eta vs tors. theta energy: -138.816 Dist. restrs. and SS energy: 67.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -2949.571148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2949.571148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3000.324697 (E_RNA) where: Base-Base interactions energy: -2080.784 where: short stacking energy: -876.068 Base-Backbone interact. energy: -2.024 local terms energy: -917.516351 where: bonds (distance) C4'-P energy: -159.015 bonds (distance) P-C4' energy: -157.363 flat angles C4'-P-C4' energy: -199.131 flat angles P-C4'-P energy: -131.513 tors. eta vs tors. theta energy: -270.494 Dist. restrs. and SS energy: 50.754 (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: 5 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -2867.159291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2867.159291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2920.297687 (E_RNA) where: Base-Base interactions energy: -2016.802 where: short stacking energy: -861.240 Base-Backbone interact. energy: -2.873 local terms energy: -900.623058 where: bonds (distance) C4'-P energy: -150.433 bonds (distance) P-C4' energy: -169.072 flat angles C4'-P-C4' energy: -186.831 flat angles P-C4'-P energy: -130.531 tors. eta vs tors. theta energy: -263.754 Dist. restrs. and SS energy: 53.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -2772.955724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2772.955724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2829.314191 (E_RNA) where: Base-Base interactions energy: -1951.771 where: short stacking energy: -814.903 Base-Backbone interact. energy: -2.790 local terms energy: -874.752409 where: bonds (distance) C4'-P energy: -148.025 bonds (distance) P-C4' energy: -164.608 flat angles C4'-P-C4' energy: -170.126 flat angles P-C4'-P energy: -134.125 tors. eta vs tors. theta energy: -257.868 Dist. restrs. and SS energy: 56.358 (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: 6 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -2634.717273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2634.717273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2696.563805 (E_RNA) where: Base-Base interactions energy: -1877.610 where: short stacking energy: -765.558 Base-Backbone interact. energy: -3.532 local terms energy: -815.421761 where: bonds (distance) C4'-P energy: -156.953 bonds (distance) P-C4' energy: -136.974 flat angles C4'-P-C4' energy: -176.665 flat angles P-C4'-P energy: -116.234 tors. eta vs tors. theta energy: -228.596 Dist. restrs. and SS energy: 61.847 (S_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: 161 Temperature: 1.100000 Total energy: -2504.675806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2504.675806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2555.303933 (E_RNA) where: Base-Base interactions energy: -1769.830 where: short stacking energy: -776.312 Base-Backbone interact. energy: 0.393 local terms energy: -785.867289 where: bonds (distance) C4'-P energy: -141.660 bonds (distance) P-C4' energy: -127.906 flat angles C4'-P-C4' energy: -166.858 flat angles P-C4'-P energy: -113.073 tors. eta vs tors. theta energy: -236.371 Dist. restrs. and SS energy: 50.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -2466.843362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2466.843362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2523.556288 (E_RNA) where: Base-Base interactions energy: -1758.098 where: short stacking energy: -741.642 Base-Backbone interact. energy: -2.759 local terms energy: -762.698710 where: bonds (distance) C4'-P energy: -125.928 bonds (distance) P-C4' energy: -135.838 flat angles C4'-P-C4' energy: -165.592 flat angles P-C4'-P energy: -107.288 tors. eta vs tors. theta energy: -228.052 Dist. restrs. and SS energy: 56.713 (S_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: 161 Temperature: 1.200000 Total energy: -2230.138514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.138514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.286931 (E_RNA) where: Base-Base interactions energy: -1556.033 where: short stacking energy: -689.423 Base-Backbone interact. energy: 1.977 local terms energy: -728.230681 where: bonds (distance) C4'-P energy: -137.956 bonds (distance) P-C4' energy: -134.815 flat angles C4'-P-C4' energy: -155.470 flat angles P-C4'-P energy: -105.089 tors. eta vs tors. theta energy: -194.901 Dist. restrs. and SS energy: 52.148 (S_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: 161 Temperature: 1.250000 Total energy: -2102.922856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.922856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.540161 (E_RNA) where: Base-Base interactions energy: -1464.317 where: short stacking energy: -605.570 Base-Backbone interact. energy: 0.725 local terms energy: -686.947923 where: bonds (distance) C4'-P energy: -139.790 bonds (distance) P-C4' energy: -107.526 flat angles C4'-P-C4' energy: -147.825 flat angles P-C4'-P energy: -112.455 tors. eta vs tors. theta energy: -179.352 Dist. restrs. and SS energy: 47.617 (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: 10 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -1916.662826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.662826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.851809 (E_RNA) where: Base-Base interactions energy: -1377.685 where: short stacking energy: -566.694 Base-Backbone interact. energy: -0.969 local terms energy: -593.197953 where: bonds (distance) C4'-P energy: -116.337 bonds (distance) P-C4' energy: -111.966 flat angles C4'-P-C4' energy: -136.721 flat angles P-C4'-P energy: -77.347 tors. eta vs tors. theta energy: -150.826 Dist. restrs. and SS energy: 55.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -1899.814539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.814539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.872637 (E_RNA) where: Base-Base interactions energy: -1330.944 where: short stacking energy: -542.051 Base-Backbone interact. energy: 7.380 local terms energy: -632.307719 where: bonds (distance) C4'-P energy: -116.697 bonds (distance) P-C4' energy: -120.332 flat angles C4'-P-C4' energy: -138.667 flat angles P-C4'-P energy: -87.713 tors. eta vs tors. theta energy: -168.897 Dist. restrs. and SS energy: 56.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -2945.693742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2945.693742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2995.998762 (E_RNA) where: Base-Base interactions energy: -2067.050 where: short stacking energy: -862.050 Base-Backbone interact. energy: -2.979 local terms energy: -925.970158 where: bonds (distance) C4'-P energy: -161.909 bonds (distance) P-C4' energy: -157.681 flat angles C4'-P-C4' energy: -194.485 flat angles P-C4'-P energy: -137.947 tors. eta vs tors. theta energy: -273.948 Dist. restrs. and SS energy: 50.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -2852.578502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2852.578502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2902.489865 (E_RNA) where: Base-Base interactions energy: -2024.644 where: short stacking energy: -867.377 Base-Backbone interact. energy: 2.337 local terms energy: -880.182510 where: bonds (distance) C4'-P energy: -150.708 bonds (distance) P-C4' energy: -152.240 flat angles C4'-P-C4' energy: -185.196 flat angles P-C4'-P energy: -127.318 tors. eta vs tors. theta energy: -264.721 Dist. restrs. and SS energy: 49.911 (S_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: 162 Temperature: 1.000000 Total energy: -2764.176839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2764.176839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2818.722711 (E_RNA) where: Base-Base interactions energy: -1945.507 where: short stacking energy: -818.693 Base-Backbone interact. energy: -3.259 local terms energy: -869.956755 where: bonds (distance) C4'-P energy: -153.158 bonds (distance) P-C4' energy: -140.976 flat angles C4'-P-C4' energy: -181.513 flat angles P-C4'-P energy: -129.447 tors. eta vs tors. theta energy: -264.863 Dist. restrs. and SS energy: 54.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -2579.894740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2579.894740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2637.799557 (E_RNA) where: Base-Base interactions energy: -1820.387 where: short stacking energy: -778.792 Base-Backbone interact. energy: 0.366 local terms energy: -817.778127 where: bonds (distance) C4'-P energy: -127.232 bonds (distance) P-C4' energy: -155.633 flat angles C4'-P-C4' energy: -182.131 flat angles P-C4'-P energy: -117.444 tors. eta vs tors. theta energy: -235.338 Dist. restrs. and SS energy: 57.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -2441.616966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2441.616966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2494.365600 (E_RNA) where: Base-Base interactions energy: -1721.997 where: short stacking energy: -696.142 Base-Backbone interact. energy: -3.334 local terms energy: -769.034100 where: bonds (distance) C4'-P energy: -147.583 bonds (distance) P-C4' energy: -135.883 flat angles C4'-P-C4' energy: -165.918 flat angles P-C4'-P energy: -107.653 tors. eta vs tors. theta energy: -211.996 Dist. restrs. and SS energy: 52.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -2444.671476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2444.671476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2489.580151 (E_RNA) where: Base-Base interactions energy: -1687.792 where: short stacking energy: -727.170 Base-Backbone interact. energy: 0.218 local terms energy: -802.006548 where: bonds (distance) C4'-P energy: -134.684 bonds (distance) P-C4' energy: -152.028 flat angles C4'-P-C4' energy: -180.168 flat angles P-C4'-P energy: -103.348 tors. eta vs tors. theta energy: -231.779 Dist. restrs. and SS energy: 44.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -2220.560899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.560899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.854502 (E_RNA) where: Base-Base interactions energy: -1564.058 where: short stacking energy: -646.349 Base-Backbone interact. energy: 5.708 local terms energy: -711.504965 where: bonds (distance) C4'-P energy: -146.045 bonds (distance) P-C4' energy: -117.251 flat angles C4'-P-C4' energy: -154.146 flat angles P-C4'-P energy: -107.335 tors. eta vs tors. theta energy: -186.728 Dist. restrs. and SS energy: 49.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -2113.912531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.912531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.185730 (E_RNA) where: Base-Base interactions energy: -1481.165 where: short stacking energy: -640.213 Base-Backbone interact. energy: -2.209 local terms energy: -680.811052 where: bonds (distance) C4'-P energy: -133.277 bonds (distance) P-C4' energy: -129.076 flat angles C4'-P-C4' energy: -143.503 flat angles P-C4'-P energy: -85.723 tors. eta vs tors. theta energy: -189.232 Dist. restrs. and SS energy: 50.273 (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: 4 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -1952.458712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.458712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.964582 (E_RNA) where: Base-Base interactions energy: -1382.413 where: short stacking energy: -573.276 Base-Backbone interact. energy: -3.958 local terms energy: -621.594286 where: bonds (distance) C4'-P energy: -113.314 bonds (distance) P-C4' energy: -113.426 flat angles C4'-P-C4' energy: -137.538 flat angles P-C4'-P energy: -96.694 tors. eta vs tors. theta energy: -160.622 Dist. restrs. and SS energy: 55.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -1770.776193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.776193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.058148 (E_RNA) where: Base-Base interactions energy: -1256.626 where: short stacking energy: -524.322 Base-Backbone interact. energy: -2.920 local terms energy: -582.512599 where: bonds (distance) C4'-P energy: -115.959 bonds (distance) P-C4' energy: -114.842 flat angles C4'-P-C4' energy: -139.752 flat angles P-C4'-P energy: -82.776 tors. eta vs tors. theta energy: -129.184 Dist. restrs. and SS energy: 71.282 (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: 3 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -2954.460191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2954.460191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3007.518962 (E_RNA) where: Base-Base interactions energy: -2048.893 where: short stacking energy: -860.061 Base-Backbone interact. energy: -2.199 local terms energy: -956.426752 where: bonds (distance) C4'-P energy: -175.132 bonds (distance) P-C4' energy: -175.877 flat angles C4'-P-C4' energy: -190.004 flat angles P-C4'-P energy: -140.585 tors. eta vs tors. theta energy: -274.828 Dist. restrs. and SS energy: 53.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -2836.332864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2836.332864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2887.351406 (E_RNA) where: Base-Base interactions energy: -2012.489 where: short stacking energy: -859.117 Base-Backbone interact. energy: -3.552 local terms energy: -871.310294 where: bonds (distance) C4'-P energy: -144.831 bonds (distance) P-C4' energy: -149.367 flat angles C4'-P-C4' energy: -184.535 flat angles P-C4'-P energy: -128.656 tors. eta vs tors. theta energy: -263.922 Dist. restrs. and SS energy: 51.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -2757.980297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2757.980297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2808.470676 (E_RNA) where: Base-Base interactions energy: -1944.475 where: short stacking energy: -829.414 Base-Backbone interact. energy: -3.981 local terms energy: -860.014546 where: bonds (distance) C4'-P energy: -141.784 bonds (distance) P-C4' energy: -154.207 flat angles C4'-P-C4' energy: -179.198 flat angles P-C4'-P energy: -124.651 tors. eta vs tors. theta energy: -260.175 Dist. restrs. and SS energy: 50.490 (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: 6 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -2574.545582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2574.545582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2630.621770 (E_RNA) where: Base-Base interactions energy: -1846.141 where: short stacking energy: -773.576 Base-Backbone interact. energy: -2.058 local terms energy: -782.423076 where: bonds (distance) C4'-P energy: -132.732 bonds (distance) P-C4' energy: -136.289 flat angles C4'-P-C4' energy: -163.578 flat angles P-C4'-P energy: -112.774 tors. eta vs tors. theta energy: -237.050 Dist. restrs. and SS energy: 56.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -2472.704925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2472.704925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2524.389936 (E_RNA) where: Base-Base interactions energy: -1775.270 where: short stacking energy: -751.011 Base-Backbone interact. energy: -3.596 local terms energy: -745.524036 where: bonds (distance) C4'-P energy: -127.934 bonds (distance) P-C4' energy: -138.905 flat angles C4'-P-C4' energy: -173.329 flat angles P-C4'-P energy: -88.809 tors. eta vs tors. theta energy: -216.546 Dist. restrs. and SS energy: 51.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -2462.327521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2462.327521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2506.631564 (E_RNA) where: Base-Base interactions energy: -1704.724 where: short stacking energy: -738.677 Base-Backbone interact. energy: -3.600 local terms energy: -798.307780 where: bonds (distance) C4'-P energy: -150.720 bonds (distance) P-C4' energy: -150.075 flat angles C4'-P-C4' energy: -158.464 flat angles P-C4'-P energy: -117.490 tors. eta vs tors. theta energy: -221.559 Dist. restrs. and SS energy: 44.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -2254.503262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.503262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.172435 (E_RNA) where: Base-Base interactions energy: -1569.780 where: short stacking energy: -670.023 Base-Backbone interact. energy: -0.626 local terms energy: -748.766524 where: bonds (distance) C4'-P energy: -123.687 bonds (distance) P-C4' energy: -129.261 flat angles C4'-P-C4' energy: -180.406 flat angles P-C4'-P energy: -118.541 tors. eta vs tors. theta energy: -196.872 Dist. restrs. and SS energy: 64.669 (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: 163 Temperature: 1.250000 Total energy: -2159.664743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.664743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.512373 (E_RNA) where: Base-Base interactions energy: -1531.915 where: short stacking energy: -624.268 Base-Backbone interact. energy: -0.517 local terms energy: -680.080170 where: bonds (distance) C4'-P energy: -96.154 bonds (distance) P-C4' energy: -145.682 flat angles C4'-P-C4' energy: -151.887 flat angles P-C4'-P energy: -110.634 tors. eta vs tors. theta energy: -175.723 Dist. restrs. and SS energy: 52.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -1990.892004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.892004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.132088 (E_RNA) where: Base-Base interactions energy: -1397.307 where: short stacking energy: -597.595 Base-Backbone interact. energy: 0.979 local terms energy: -647.803670 where: bonds (distance) C4'-P energy: -118.305 bonds (distance) P-C4' energy: -131.920 flat angles C4'-P-C4' energy: -147.036 flat angles P-C4'-P energy: -80.117 tors. eta vs tors. theta energy: -170.426 Dist. restrs. and SS energy: 53.240 (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: 10 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -1757.709593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.709593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1818.464842 (E_RNA) where: Base-Base interactions energy: -1248.667 where: short stacking energy: -509.231 Base-Backbone interact. energy: -3.749 local terms energy: -566.048809 where: bonds (distance) C4'-P energy: -141.070 bonds (distance) P-C4' energy: -107.826 flat angles C4'-P-C4' energy: -126.262 flat angles P-C4'-P energy: -72.998 tors. eta vs tors. theta energy: -117.893 Dist. restrs. and SS energy: 60.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -2938.736688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2938.736688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2992.022590 (E_RNA) where: Base-Base interactions energy: -2091.293 where: short stacking energy: -878.891 Base-Backbone interact. energy: -0.431 local terms energy: -900.297676 where: bonds (distance) C4'-P energy: -151.449 bonds (distance) P-C4' energy: -154.051 flat angles C4'-P-C4' energy: -187.571 flat angles P-C4'-P energy: -134.357 tors. eta vs tors. theta energy: -272.870 Dist. restrs. and SS energy: 53.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -2880.701141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2880.701141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2932.934797 (E_RNA) where: Base-Base interactions energy: -2054.659 where: short stacking energy: -887.167 Base-Backbone interact. energy: -3.995 local terms energy: -874.280919 where: bonds (distance) C4'-P energy: -145.738 bonds (distance) P-C4' energy: -148.068 flat angles C4'-P-C4' energy: -187.845 flat angles P-C4'-P energy: -122.884 tors. eta vs tors. theta energy: -269.746 Dist. restrs. and SS energy: 52.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -2757.521853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2757.521853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2811.105689 (E_RNA) where: Base-Base interactions energy: -1955.506 where: short stacking energy: -832.502 Base-Backbone interact. energy: -3.855 local terms energy: -851.743912 where: bonds (distance) C4'-P energy: -146.343 bonds (distance) P-C4' energy: -158.723 flat angles C4'-P-C4' energy: -176.742 flat angles P-C4'-P energy: -118.930 tors. eta vs tors. theta energy: -251.005 Dist. restrs. and SS energy: 53.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -2554.465610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2554.465610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2615.706197 (E_RNA) where: Base-Base interactions energy: -1803.450 where: short stacking energy: -741.132 Base-Backbone interact. energy: 10.032 local terms energy: -822.288347 where: bonds (distance) C4'-P energy: -150.882 bonds (distance) P-C4' energy: -147.763 flat angles C4'-P-C4' energy: -172.218 flat angles P-C4'-P energy: -120.667 tors. eta vs tors. theta energy: -230.758 Dist. restrs. and SS energy: 61.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -2497.744790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2497.744790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2550.992828 (E_RNA) where: Base-Base interactions energy: -1790.255 where: short stacking energy: -753.440 Base-Backbone interact. energy: -2.901 local terms energy: -757.837035 where: bonds (distance) C4'-P energy: -145.113 bonds (distance) P-C4' energy: -132.891 flat angles C4'-P-C4' energy: -158.047 flat angles P-C4'-P energy: -103.304 tors. eta vs tors. theta energy: -218.481 Dist. restrs. and SS energy: 53.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -2486.012444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2486.012444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2536.914157 (E_RNA) where: Base-Base interactions energy: -1729.872 where: short stacking energy: -743.719 Base-Backbone interact. energy: 2.636 local terms energy: -809.678356 where: bonds (distance) C4'-P energy: -140.586 bonds (distance) P-C4' energy: -148.208 flat angles C4'-P-C4' energy: -173.464 flat angles P-C4'-P energy: -125.238 tors. eta vs tors. theta energy: -222.183 Dist. restrs. and SS energy: 50.902 (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: 9 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -2221.143196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.143196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.048426 (E_RNA) where: Base-Base interactions energy: -1564.898 where: short stacking energy: -668.839 Base-Backbone interact. energy: 2.803 local terms energy: -709.953950 where: bonds (distance) C4'-P energy: -135.960 bonds (distance) P-C4' energy: -130.827 flat angles C4'-P-C4' energy: -146.293 flat angles P-C4'-P energy: -96.050 tors. eta vs tors. theta energy: -200.825 Dist. restrs. and SS energy: 50.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -2157.636806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.636806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.266964 (E_RNA) where: Base-Base interactions energy: -1538.783 where: short stacking energy: -628.930 Base-Backbone interact. energy: -1.071 local terms energy: -666.412451 where: bonds (distance) C4'-P energy: -111.235 bonds (distance) P-C4' energy: -142.071 flat angles C4'-P-C4' energy: -162.006 flat angles P-C4'-P energy: -63.846 tors. eta vs tors. theta energy: -187.254 Dist. restrs. and SS energy: 48.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -2072.100014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.100014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.132520 (E_RNA) where: Base-Base interactions energy: -1436.899 where: short stacking energy: -595.758 Base-Backbone interact. energy: -2.581 local terms energy: -687.651819 where: bonds (distance) C4'-P energy: -132.110 bonds (distance) P-C4' energy: -139.100 flat angles C4'-P-C4' energy: -150.772 flat angles P-C4'-P energy: -98.055 tors. eta vs tors. theta energy: -167.615 Dist. restrs. and SS energy: 55.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -1770.244762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.244762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.924400 (E_RNA) where: Base-Base interactions energy: -1265.459 where: short stacking energy: -528.258 Base-Backbone interact. energy: 2.957 local terms energy: -568.422090 where: bonds (distance) C4'-P energy: -123.736 bonds (distance) P-C4' energy: -131.103 flat angles C4'-P-C4' energy: -121.767 flat angles P-C4'-P energy: -54.681 tors. eta vs tors. theta energy: -137.135 Dist. restrs. and SS energy: 60.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -2936.739150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2936.739150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2986.057796 (E_RNA) where: Base-Base interactions energy: -2079.008 where: short stacking energy: -891.857 Base-Backbone interact. energy: -0.870 local terms energy: -906.180395 where: bonds (distance) C4'-P energy: -155.698 bonds (distance) P-C4' energy: -168.916 flat angles C4'-P-C4' energy: -166.034 flat angles P-C4'-P energy: -136.123 tors. eta vs tors. theta energy: -279.410 Dist. restrs. and SS energy: 49.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -2871.603749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2871.603749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2927.096719 (E_RNA) where: Base-Base interactions energy: -2015.579 where: short stacking energy: -878.441 Base-Backbone interact. energy: -3.432 local terms energy: -908.085812 where: bonds (distance) C4'-P energy: -166.092 bonds (distance) P-C4' energy: -159.624 flat angles C4'-P-C4' energy: -183.421 flat angles P-C4'-P energy: -123.504 tors. eta vs tors. theta energy: -275.445 Dist. restrs. and SS energy: 55.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -2777.774913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2777.774913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2827.452251 (E_RNA) where: Base-Base interactions energy: -1950.690 where: short stacking energy: -849.754 Base-Backbone interact. energy: -1.344 local terms energy: -875.417556 where: bonds (distance) C4'-P energy: -140.893 bonds (distance) P-C4' energy: -165.476 flat angles C4'-P-C4' energy: -171.802 flat angles P-C4'-P energy: -126.967 tors. eta vs tors. theta energy: -270.279 Dist. restrs. and SS energy: 49.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -2601.741609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2601.741609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2664.501758 (E_RNA) where: Base-Base interactions energy: -1844.467 where: short stacking energy: -790.269 Base-Backbone interact. energy: -1.629 local terms energy: -818.405593 where: bonds (distance) C4'-P energy: -139.359 bonds (distance) P-C4' energy: -150.806 flat angles C4'-P-C4' energy: -181.148 flat angles P-C4'-P energy: -101.399 tors. eta vs tors. theta energy: -245.693 Dist. restrs. and SS energy: 62.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -2475.471180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2475.471180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2528.853409 (E_RNA) where: Base-Base interactions energy: -1756.260 where: short stacking energy: -734.477 Base-Backbone interact. energy: 0.450 local terms energy: -773.044221 where: bonds (distance) C4'-P energy: -141.095 bonds (distance) P-C4' energy: -144.929 flat angles C4'-P-C4' energy: -173.311 flat angles P-C4'-P energy: -100.762 tors. eta vs tors. theta energy: -212.947 Dist. restrs. and SS energy: 53.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -2469.761351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2469.761351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2515.999224 (E_RNA) where: Base-Base interactions energy: -1763.977 where: short stacking energy: -743.959 Base-Backbone interact. energy: -3.034 local terms energy: -748.988142 where: bonds (distance) C4'-P energy: -115.803 bonds (distance) P-C4' energy: -129.351 flat angles C4'-P-C4' energy: -168.403 flat angles P-C4'-P energy: -116.876 tors. eta vs tors. theta energy: -218.555 Dist. restrs. and SS energy: 46.238 (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: 9 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -2262.351553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.351553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2314.214022 (E_RNA) where: Base-Base interactions energy: -1573.521 where: short stacking energy: -675.659 Base-Backbone interact. energy: 2.948 local terms energy: -743.641208 where: bonds (distance) C4'-P energy: -144.656 bonds (distance) P-C4' energy: -152.602 flat angles C4'-P-C4' energy: -152.691 flat angles P-C4'-P energy: -99.889 tors. eta vs tors. theta energy: -193.804 Dist. restrs. and SS energy: 51.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -2149.737867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.737867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.399402 (E_RNA) where: Base-Base interactions energy: -1547.170 where: short stacking energy: -619.063 Base-Backbone interact. energy: -3.433 local terms energy: -649.796483 where: bonds (distance) C4'-P energy: -122.208 bonds (distance) P-C4' energy: -114.992 flat angles C4'-P-C4' energy: -142.280 flat angles P-C4'-P energy: -90.406 tors. eta vs tors. theta energy: -179.911 Dist. restrs. and SS energy: 50.662 (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: 4 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -2016.998771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.998771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.527732 (E_RNA) where: Base-Base interactions energy: -1454.126 where: short stacking energy: -600.900 Base-Backbone interact. energy: -3.461 local terms energy: -609.941061 where: bonds (distance) C4'-P energy: -103.418 bonds (distance) P-C4' energy: -118.090 flat angles C4'-P-C4' energy: -137.609 flat angles P-C4'-P energy: -94.692 tors. eta vs tors. theta energy: -156.133 Dist. restrs. and SS energy: 50.529 (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: 10 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -1803.086821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.086821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.578980 (E_RNA) where: Base-Base interactions energy: -1246.404 where: short stacking energy: -519.676 Base-Backbone interact. energy: -0.718 local terms energy: -616.456492 where: bonds (distance) C4'-P energy: -133.739 bonds (distance) P-C4' energy: -136.951 flat angles C4'-P-C4' energy: -124.305 flat angles P-C4'-P energy: -81.485 tors. eta vs tors. theta energy: -139.976 Dist. restrs. and SS energy: 60.492 (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: 3 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -2942.600568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2942.600568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2993.887134 (E_RNA) where: Base-Base interactions energy: -2073.265 where: short stacking energy: -888.586 Base-Backbone interact. energy: -1.678 local terms energy: -918.944657 where: bonds (distance) C4'-P energy: -148.097 bonds (distance) P-C4' energy: -165.877 flat angles C4'-P-C4' energy: -190.797 flat angles P-C4'-P energy: -139.448 tors. eta vs tors. theta energy: -274.725 Dist. restrs. and SS energy: 51.287 (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: 5 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -2856.824922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2856.824922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2906.337878 (E_RNA) where: Base-Base interactions energy: -2016.002 where: short stacking energy: -858.459 Base-Backbone interact. energy: -0.588 local terms energy: -889.747466 where: bonds (distance) C4'-P energy: -163.128 bonds (distance) P-C4' energy: -157.668 flat angles C4'-P-C4' energy: -181.615 flat angles P-C4'-P energy: -119.326 tors. eta vs tors. theta energy: -268.011 Dist. restrs. and SS energy: 49.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -2775.097827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2775.097827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2824.316621 (E_RNA) where: Base-Base interactions energy: -1988.059 where: short stacking energy: -854.852 Base-Backbone interact. energy: -2.948 local terms energy: -833.309903 where: bonds (distance) C4'-P energy: -143.133 bonds (distance) P-C4' energy: -147.414 flat angles C4'-P-C4' energy: -166.532 flat angles P-C4'-P energy: -109.260 tors. eta vs tors. theta energy: -266.970 Dist. restrs. and SS energy: 49.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -2629.625951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2629.625951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2685.354365 (E_RNA) where: Base-Base interactions energy: -1874.045 where: short stacking energy: -780.707 Base-Backbone interact. energy: 3.847 local terms energy: -815.156191 where: bonds (distance) C4'-P energy: -154.359 bonds (distance) P-C4' energy: -146.893 flat angles C4'-P-C4' energy: -180.021 flat angles P-C4'-P energy: -108.533 tors. eta vs tors. theta energy: -225.350 Dist. restrs. and SS energy: 55.728 (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: 8 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -2487.482155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2487.482155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2535.780559 (E_RNA) where: Base-Base interactions energy: -1746.442 where: short stacking energy: -730.842 Base-Backbone interact. energy: -4.040 local terms energy: -785.297881 where: bonds (distance) C4'-P energy: -148.999 bonds (distance) P-C4' energy: -131.067 flat angles C4'-P-C4' energy: -177.485 flat angles P-C4'-P energy: -93.115 tors. eta vs tors. theta energy: -234.631 Dist. restrs. and SS energy: 48.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -2380.712473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2380.712473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2425.576573 (E_RNA) where: Base-Base interactions energy: -1668.928 where: short stacking energy: -706.985 Base-Backbone interact. energy: -2.989 local terms energy: -753.659208 where: bonds (distance) C4'-P energy: -127.490 bonds (distance) P-C4' energy: -134.040 flat angles C4'-P-C4' energy: -171.913 flat angles P-C4'-P energy: -110.716 tors. eta vs tors. theta energy: -209.502 Dist. restrs. and SS energy: 44.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -2233.182730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.182730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2285.993343 (E_RNA) where: Base-Base interactions energy: -1559.724 where: short stacking energy: -679.842 Base-Backbone interact. energy: 2.675 local terms energy: -728.944212 where: bonds (distance) C4'-P energy: -123.582 bonds (distance) P-C4' energy: -139.590 flat angles C4'-P-C4' energy: -156.600 flat angles P-C4'-P energy: -110.244 tors. eta vs tors. theta energy: -198.929 Dist. restrs. and SS energy: 52.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -2223.049661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.049661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.137565 (E_RNA) where: Base-Base interactions energy: -1604.278 where: short stacking energy: -659.990 Base-Backbone interact. energy: 0.555 local terms energy: -675.414352 where: bonds (distance) C4'-P energy: -131.975 bonds (distance) P-C4' energy: -115.316 flat angles C4'-P-C4' energy: -150.620 flat angles P-C4'-P energy: -79.113 tors. eta vs tors. theta energy: -198.391 Dist. restrs. and SS energy: 56.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -1952.595839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.595839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.983913 (E_RNA) where: Base-Base interactions energy: -1402.234 where: short stacking energy: -602.624 Base-Backbone interact. energy: 0.055 local terms energy: -619.804809 where: bonds (distance) C4'-P energy: -128.750 bonds (distance) P-C4' energy: -124.373 flat angles C4'-P-C4' energy: -143.767 flat angles P-C4'-P energy: -65.519 tors. eta vs tors. theta energy: -157.396 Dist. restrs. and SS energy: 69.388 (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: 10 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -1925.582768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.582768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.071590 (E_RNA) where: Base-Base interactions energy: -1340.893 where: short stacking energy: -523.017 Base-Backbone interact. energy: -3.712 local terms energy: -643.466825 where: bonds (distance) C4'-P energy: -109.178 bonds (distance) P-C4' energy: -133.627 flat angles C4'-P-C4' energy: -128.808 flat angles P-C4'-P energy: -93.956 tors. eta vs tors. theta energy: -177.897 Dist. restrs. and SS energy: 62.489 (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: 3 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -2962.661444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2962.661444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3012.384518 (E_RNA) where: Base-Base interactions energy: -2090.442 where: short stacking energy: -874.514 Base-Backbone interact. energy: 0.191 local terms energy: -922.132808 where: bonds (distance) C4'-P energy: -175.054 bonds (distance) P-C4' energy: -162.603 flat angles C4'-P-C4' energy: -187.066 flat angles P-C4'-P energy: -123.771 tors. eta vs tors. theta energy: -273.639 Dist. restrs. and SS energy: 49.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -2855.581969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2855.581969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2906.862395 (E_RNA) where: Base-Base interactions energy: -1995.808 where: short stacking energy: -853.105 Base-Backbone interact. energy: -3.114 local terms energy: -907.940535 where: bonds (distance) C4'-P energy: -167.244 bonds (distance) P-C4' energy: -159.301 flat angles C4'-P-C4' energy: -184.988 flat angles P-C4'-P energy: -123.957 tors. eta vs tors. theta energy: -272.450 Dist. restrs. and SS energy: 51.280 (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: 1 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -2751.597685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2751.597685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2799.600392 (E_RNA) where: Base-Base interactions energy: -1951.534 where: short stacking energy: -820.933 Base-Backbone interact. energy: -3.127 local terms energy: -844.939356 where: bonds (distance) C4'-P energy: -157.918 bonds (distance) P-C4' energy: -135.577 flat angles C4'-P-C4' energy: -180.130 flat angles P-C4'-P energy: -123.143 tors. eta vs tors. theta energy: -248.172 Dist. restrs. and SS energy: 48.003 (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: 6 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -2607.833103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2607.833103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2660.603873 (E_RNA) where: Base-Base interactions energy: -1837.149 where: short stacking energy: -761.370 Base-Backbone interact. energy: 2.326 local terms energy: -825.780864 where: bonds (distance) C4'-P energy: -155.656 bonds (distance) P-C4' energy: -149.713 flat angles C4'-P-C4' energy: -175.783 flat angles P-C4'-P energy: -106.931 tors. eta vs tors. theta energy: -237.698 Dist. restrs. and SS energy: 52.771 (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: 8 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -2513.023254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2513.023254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2561.872375 (E_RNA) where: Base-Base interactions energy: -1793.997 where: short stacking energy: -725.416 Base-Backbone interact. energy: -4.118 local terms energy: -763.756884 where: bonds (distance) C4'-P energy: -137.083 bonds (distance) P-C4' energy: -142.962 flat angles C4'-P-C4' energy: -155.542 flat angles P-C4'-P energy: -110.828 tors. eta vs tors. theta energy: -217.342 Dist. restrs. and SS energy: 48.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -2428.778433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2428.778433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2473.164173 (E_RNA) where: Base-Base interactions energy: -1707.160 where: short stacking energy: -740.970 Base-Backbone interact. energy: 1.051 local terms energy: -767.054422 where: bonds (distance) C4'-P energy: -142.544 bonds (distance) P-C4' energy: -121.747 flat angles C4'-P-C4' energy: -173.682 flat angles P-C4'-P energy: -111.495 tors. eta vs tors. theta energy: -217.587 Dist. restrs. and SS energy: 44.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -2211.476934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.476934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.934958 (E_RNA) where: Base-Base interactions energy: -1542.605 where: short stacking energy: -673.047 Base-Backbone interact. energy: 1.879 local terms energy: -724.209786 where: bonds (distance) C4'-P energy: -134.593 bonds (distance) P-C4' energy: -125.815 flat angles C4'-P-C4' energy: -161.968 flat angles P-C4'-P energy: -94.399 tors. eta vs tors. theta energy: -207.434 Dist. restrs. and SS energy: 53.458 (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: 7 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -2137.305523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.305523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.768036 (E_RNA) where: Base-Base interactions energy: -1490.919 where: short stacking energy: -640.970 Base-Backbone interact. energy: -3.076 local terms energy: -703.772631 where: bonds (distance) C4'-P energy: -115.918 bonds (distance) P-C4' energy: -121.965 flat angles C4'-P-C4' energy: -164.274 flat angles P-C4'-P energy: -100.689 tors. eta vs tors. theta energy: -200.928 Dist. restrs. and SS energy: 60.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -2020.430719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.430719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.342615 (E_RNA) where: Base-Base interactions energy: -1438.638 where: short stacking energy: -561.394 Base-Backbone interact. energy: 4.097 local terms energy: -634.801598 where: bonds (distance) C4'-P energy: -111.112 bonds (distance) P-C4' energy: -127.074 flat angles C4'-P-C4' energy: -137.445 flat angles P-C4'-P energy: -89.478 tors. eta vs tors. theta energy: -169.693 Dist. restrs. and SS energy: 48.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -1856.784861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.784861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.180282 (E_RNA) where: Base-Base interactions energy: -1308.973 where: short stacking energy: -506.737 Base-Backbone interact. energy: -1.956 local terms energy: -608.251638 where: bonds (distance) C4'-P energy: -111.375 bonds (distance) P-C4' energy: -139.090 flat angles C4'-P-C4' energy: -129.511 flat angles P-C4'-P energy: -91.386 tors. eta vs tors. theta energy: -136.890 Dist. restrs. and SS energy: 62.395 (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: 3 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -2962.529755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2962.529755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3010.760963 (E_RNA) where: Base-Base interactions energy: -2086.916 where: short stacking energy: -893.462 Base-Backbone interact. energy: -2.304 local terms energy: -921.540643 where: bonds (distance) C4'-P energy: -162.125 bonds (distance) P-C4' energy: -169.582 flat angles C4'-P-C4' energy: -183.546 flat angles P-C4'-P energy: -123.318 tors. eta vs tors. theta energy: -282.969 Dist. restrs. and SS energy: 48.231 (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: 5 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -2815.048233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2815.048233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2865.094479 (E_RNA) where: Base-Base interactions energy: -1981.776 where: short stacking energy: -842.961 Base-Backbone interact. energy: -2.267 local terms energy: -881.051864 where: bonds (distance) C4'-P energy: -149.802 bonds (distance) P-C4' energy: -160.211 flat angles C4'-P-C4' energy: -183.782 flat angles P-C4'-P energy: -132.139 tors. eta vs tors. theta energy: -255.118 Dist. restrs. and SS energy: 50.046 (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: 1 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -2741.320850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2741.320850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2787.009983 (E_RNA) where: Base-Base interactions energy: -1942.205 where: short stacking energy: -824.941 Base-Backbone interact. energy: -3.222 local terms energy: -841.582483 where: bonds (distance) C4'-P energy: -141.801 bonds (distance) P-C4' energy: -141.227 flat angles C4'-P-C4' energy: -181.892 flat angles P-C4'-P energy: -119.835 tors. eta vs tors. theta energy: -256.828 Dist. restrs. and SS energy: 45.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -2644.162820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2644.162820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2694.270346 (E_RNA) where: Base-Base interactions energy: -1839.418 where: short stacking energy: -761.635 Base-Backbone interact. energy: 0.609 local terms energy: -855.461621 where: bonds (distance) C4'-P energy: -156.304 bonds (distance) P-C4' energy: -156.668 flat angles C4'-P-C4' energy: -175.610 flat angles P-C4'-P energy: -117.668 tors. eta vs tors. theta energy: -249.212 Dist. restrs. and SS energy: 50.108 (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: 8 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -2524.000761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2524.000761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2573.502490 (E_RNA) where: Base-Base interactions energy: -1806.208 where: short stacking energy: -772.180 Base-Backbone interact. energy: -3.468 local terms energy: -763.827029 where: bonds (distance) C4'-P energy: -124.177 bonds (distance) P-C4' energy: -137.188 flat angles C4'-P-C4' energy: -158.974 flat angles P-C4'-P energy: -108.712 tors. eta vs tors. theta energy: -234.776 Dist. restrs. and SS energy: 49.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -2470.762922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2470.762922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2519.056556 (E_RNA) where: Base-Base interactions energy: -1738.910 where: short stacking energy: -720.305 Base-Backbone interact. energy: -4.370 local terms energy: -775.776047 where: bonds (distance) C4'-P energy: -151.710 bonds (distance) P-C4' energy: -149.000 flat angles C4'-P-C4' energy: -152.253 flat angles P-C4'-P energy: -98.082 tors. eta vs tors. theta energy: -224.731 Dist. restrs. and SS energy: 48.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -2274.799531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2274.799531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2329.804818 (E_RNA) where: Base-Base interactions energy: -1598.202 where: short stacking energy: -695.559 Base-Backbone interact. energy: -0.237 local terms energy: -731.365964 where: bonds (distance) C4'-P energy: -123.950 bonds (distance) P-C4' energy: -128.304 flat angles C4'-P-C4' energy: -156.082 flat angles P-C4'-P energy: -103.285 tors. eta vs tors. theta energy: -219.745 Dist. restrs. and SS energy: 55.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -2162.533651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.533651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.569828 (E_RNA) where: Base-Base interactions energy: -1507.781 where: short stacking energy: -649.059 Base-Backbone interact. energy: -1.903 local terms energy: -706.885813 where: bonds (distance) C4'-P energy: -115.846 bonds (distance) P-C4' energy: -151.269 flat angles C4'-P-C4' energy: -154.799 flat angles P-C4'-P energy: -98.586 tors. eta vs tors. theta energy: -186.387 Dist. restrs. and SS energy: 54.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -1971.637159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.637159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.775341 (E_RNA) where: Base-Base interactions energy: -1349.285 where: short stacking energy: -553.481 Base-Backbone interact. energy: -2.819 local terms energy: -680.671295 where: bonds (distance) C4'-P energy: -134.666 bonds (distance) P-C4' energy: -165.028 flat angles C4'-P-C4' energy: -155.240 flat angles P-C4'-P energy: -70.036 tors. eta vs tors. theta energy: -155.702 Dist. restrs. and SS energy: 61.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -1912.626219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.626219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.042556 (E_RNA) where: Base-Base interactions energy: -1365.823 where: short stacking energy: -554.372 Base-Backbone interact. energy: -1.151 local terms energy: -610.068311 where: bonds (distance) C4'-P energy: -127.813 bonds (distance) P-C4' energy: -120.980 flat angles C4'-P-C4' energy: -131.422 flat angles P-C4'-P energy: -74.125 tors. eta vs tors. theta energy: -155.729 Dist. restrs. and SS energy: 64.416 (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: 3 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -2958.044544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2958.044544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3005.161769 (E_RNA) where: Base-Base interactions energy: -2083.182 where: short stacking energy: -906.651 Base-Backbone interact. energy: -1.400 local terms energy: -920.579702 where: bonds (distance) C4'-P energy: -176.192 bonds (distance) P-C4' energy: -139.016 flat angles C4'-P-C4' energy: -199.767 flat angles P-C4'-P energy: -125.950 tors. eta vs tors. theta energy: -279.655 Dist. restrs. and SS energy: 47.117 (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: 5 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -2838.813680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2838.813680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2890.535686 (E_RNA) where: Base-Base interactions energy: -1983.641 where: short stacking energy: -850.994 Base-Backbone interact. energy: -2.321 local terms energy: -904.574126 where: bonds (distance) C4'-P energy: -160.974 bonds (distance) P-C4' energy: -166.326 flat angles C4'-P-C4' energy: -198.272 flat angles P-C4'-P energy: -122.777 tors. eta vs tors. theta energy: -256.227 Dist. restrs. and SS energy: 51.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -2767.492962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2767.492962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2819.272532 (E_RNA) where: Base-Base interactions energy: -1950.542 where: short stacking energy: -837.334 Base-Backbone interact. energy: -1.500 local terms energy: -867.230559 where: bonds (distance) C4'-P energy: -145.326 bonds (distance) P-C4' energy: -157.119 flat angles C4'-P-C4' energy: -173.767 flat angles P-C4'-P energy: -128.720 tors. eta vs tors. theta energy: -262.299 Dist. restrs. and SS energy: 51.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -2608.326039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2608.326039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2656.852745 (E_RNA) where: Base-Base interactions energy: -1843.197 where: short stacking energy: -757.541 Base-Backbone interact. energy: 0.285 local terms energy: -813.941285 where: bonds (distance) C4'-P energy: -145.299 bonds (distance) P-C4' energy: -154.212 flat angles C4'-P-C4' energy: -176.939 flat angles P-C4'-P energy: -112.031 tors. eta vs tors. theta energy: -225.461 Dist. restrs. and SS energy: 48.527 (S_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: -2509.207919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2509.207919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2558.419442 (E_RNA) where: Base-Base interactions energy: -1763.289 where: short stacking energy: -757.323 Base-Backbone interact. energy: 0.692 local terms energy: -795.822755 where: bonds (distance) C4'-P energy: -136.108 bonds (distance) P-C4' energy: -153.101 flat angles C4'-P-C4' energy: -165.258 flat angles P-C4'-P energy: -108.808 tors. eta vs tors. theta energy: -232.548 Dist. restrs. and SS energy: 49.212 (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: 2 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -2465.444088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2465.444088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2512.296607 (E_RNA) where: Base-Base interactions energy: -1722.075 where: short stacking energy: -735.227 Base-Backbone interact. energy: -0.402 local terms energy: -789.819389 where: bonds (distance) C4'-P energy: -132.759 bonds (distance) P-C4' energy: -148.367 flat angles C4'-P-C4' energy: -159.566 flat angles P-C4'-P energy: -115.362 tors. eta vs tors. theta energy: -233.766 Dist. restrs. and SS energy: 46.853 (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: 7 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -2209.961090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.961090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2261.879203 (E_RNA) where: Base-Base interactions energy: -1548.123 where: short stacking energy: -640.170 Base-Backbone interact. energy: 0.218 local terms energy: -713.973834 where: bonds (distance) C4'-P energy: -125.716 bonds (distance) P-C4' energy: -148.877 flat angles C4'-P-C4' energy: -148.750 flat angles P-C4'-P energy: -94.666 tors. eta vs tors. theta energy: -195.965 Dist. restrs. and SS energy: 51.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -2183.310042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.310042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.761838 (E_RNA) where: Base-Base interactions energy: -1519.460 where: short stacking energy: -656.010 Base-Backbone interact. energy: 4.663 local terms energy: -726.964550 where: bonds (distance) C4'-P energy: -153.171 bonds (distance) P-C4' energy: -134.080 flat angles C4'-P-C4' energy: -150.734 flat angles P-C4'-P energy: -97.014 tors. eta vs tors. theta energy: -191.966 Dist. restrs. and SS energy: 58.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -2039.672881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.672881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.357503 (E_RNA) where: Base-Base interactions energy: -1474.186 where: short stacking energy: -617.489 Base-Backbone interact. energy: -2.327 local terms energy: -613.844437 where: bonds (distance) C4'-P energy: -104.405 bonds (distance) P-C4' energy: -132.150 flat angles C4'-P-C4' energy: -140.773 flat angles P-C4'-P energy: -72.937 tors. eta vs tors. theta energy: -163.580 Dist. restrs. and SS energy: 50.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -1854.357684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.357684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.135804 (E_RNA) where: Base-Base interactions energy: -1328.230 where: short stacking energy: -547.129 Base-Backbone interact. energy: -1.389 local terms energy: -590.517094 where: bonds (distance) C4'-P energy: -103.019 bonds (distance) P-C4' energy: -136.124 flat angles C4'-P-C4' energy: -124.703 flat angles P-C4'-P energy: -90.681 tors. eta vs tors. theta energy: -135.991 Dist. restrs. and SS energy: 65.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -2957.416700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2957.416700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3006.445339 (E_RNA) where: Base-Base interactions energy: -2081.173 where: short stacking energy: -876.422 Base-Backbone interact. energy: -2.423 local terms energy: -922.849130 where: bonds (distance) C4'-P energy: -163.279 bonds (distance) P-C4' energy: -165.246 flat angles C4'-P-C4' energy: -200.961 flat angles P-C4'-P energy: -120.404 tors. eta vs tors. theta energy: -272.959 Dist. restrs. and SS energy: 49.029 (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: 5 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -2845.360790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2845.360790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2887.333741 (E_RNA) where: Base-Base interactions energy: -2016.578 where: short stacking energy: -866.918 Base-Backbone interact. energy: -3.804 local terms energy: -866.951491 where: bonds (distance) C4'-P energy: -164.677 bonds (distance) P-C4' energy: -145.589 flat angles C4'-P-C4' energy: -186.275 flat angles P-C4'-P energy: -107.845 tors. eta vs tors. theta energy: -262.565 Dist. restrs. and SS energy: 41.973 (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: 170 Temperature: 1.000000 Total energy: -2768.629352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2768.629352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2815.192529 (E_RNA) where: Base-Base interactions energy: -1945.657 where: short stacking energy: -840.148 Base-Backbone interact. energy: -3.113 local terms energy: -866.421913 where: bonds (distance) C4'-P energy: -143.234 bonds (distance) P-C4' energy: -154.003 flat angles C4'-P-C4' energy: -180.167 flat angles P-C4'-P energy: -127.879 tors. eta vs tors. theta energy: -261.140 Dist. restrs. and SS energy: 46.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -2618.974423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2618.974423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2667.654904 (E_RNA) where: Base-Base interactions energy: -1862.835 where: short stacking energy: -787.913 Base-Backbone interact. energy: 2.434 local terms energy: -807.254085 where: bonds (distance) C4'-P energy: -145.915 bonds (distance) P-C4' energy: -126.076 flat angles C4'-P-C4' energy: -182.167 flat angles P-C4'-P energy: -117.200 tors. eta vs tors. theta energy: -235.896 Dist. restrs. and SS energy: 48.680 (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: 8 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -2482.963635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2482.963635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2533.561948 (E_RNA) where: Base-Base interactions energy: -1766.538 where: short stacking energy: -750.124 Base-Backbone interact. energy: -0.597 local terms energy: -766.427531 where: bonds (distance) C4'-P energy: -113.432 bonds (distance) P-C4' energy: -136.770 flat angles C4'-P-C4' energy: -168.528 flat angles P-C4'-P energy: -121.284 tors. eta vs tors. theta energy: -226.412 Dist. restrs. and SS energy: 50.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -2451.440959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2451.440959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2499.742669 (E_RNA) where: Base-Base interactions energy: -1726.079 where: short stacking energy: -746.711 Base-Backbone interact. energy: -1.252 local terms energy: -772.411881 where: bonds (distance) C4'-P energy: -142.192 bonds (distance) P-C4' energy: -128.792 flat angles C4'-P-C4' energy: -160.543 flat angles P-C4'-P energy: -103.726 tors. eta vs tors. theta energy: -237.158 Dist. restrs. and SS energy: 48.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -2238.933004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.933004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2297.782024 (E_RNA) where: Base-Base interactions energy: -1556.976 where: short stacking energy: -691.134 Base-Backbone interact. energy: -1.907 local terms energy: -738.899271 where: bonds (distance) C4'-P energy: -120.810 bonds (distance) P-C4' energy: -126.985 flat angles C4'-P-C4' energy: -178.413 flat angles P-C4'-P energy: -97.529 tors. eta vs tors. theta energy: -215.163 Dist. restrs. and SS energy: 58.849 (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: 9 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -2182.649451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.649451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.037993 (E_RNA) where: Base-Base interactions energy: -1544.468 where: short stacking energy: -645.917 Base-Backbone interact. energy: 2.309 local terms energy: -696.879120 where: bonds (distance) C4'-P energy: -124.786 bonds (distance) P-C4' energy: -116.099 flat angles C4'-P-C4' energy: -166.929 flat angles P-C4'-P energy: -94.598 tors. eta vs tors. theta energy: -194.466 Dist. restrs. and SS energy: 56.389 (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: 4 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -2102.242626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.242626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.500114 (E_RNA) where: Base-Base interactions energy: -1494.856 where: short stacking energy: -605.710 Base-Backbone interact. energy: -1.603 local terms energy: -660.041063 where: bonds (distance) C4'-P energy: -106.813 bonds (distance) P-C4' energy: -128.206 flat angles C4'-P-C4' energy: -155.385 flat angles P-C4'-P energy: -101.810 tors. eta vs tors. theta energy: -167.827 Dist. restrs. and SS energy: 54.257 (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: 170 Temperature: 1.350000 Total energy: -1869.064689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.064689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.733800 (E_RNA) where: Base-Base interactions energy: -1327.460 where: short stacking energy: -542.622 Base-Backbone interact. energy: 1.129 local terms energy: -603.402671 where: bonds (distance) C4'-P energy: -115.690 bonds (distance) P-C4' energy: -152.614 flat angles C4'-P-C4' energy: -120.283 flat angles P-C4'-P energy: -68.735 tors. eta vs tors. theta energy: -146.081 Dist. restrs. and SS energy: 60.669 (S_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: 171 Temperature: 0.900000 Total energy: -2938.289618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2938.289618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2985.919429 (E_RNA) where: Base-Base interactions energy: -2074.648 where: short stacking energy: -876.236 Base-Backbone interact. energy: 1.551 local terms energy: -912.822370 where: bonds (distance) C4'-P energy: -163.519 bonds (distance) P-C4' energy: -162.030 flat angles C4'-P-C4' energy: -184.667 flat angles P-C4'-P energy: -129.548 tors. eta vs tors. theta energy: -273.058 Dist. restrs. and SS energy: 47.630 (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: 171 Temperature: 0.950000 Total energy: -2874.361737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2874.361737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2924.767111 (E_RNA) where: Base-Base interactions energy: -2021.433 where: short stacking energy: -847.991 Base-Backbone interact. energy: -1.113 local terms energy: -902.221368 where: bonds (distance) C4'-P energy: -164.758 bonds (distance) P-C4' energy: -160.208 flat angles C4'-P-C4' energy: -182.242 flat angles P-C4'-P energy: -130.209 tors. eta vs tors. theta energy: -264.804 Dist. restrs. and SS energy: 50.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -2783.484547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2783.484547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2834.649880 (E_RNA) where: Base-Base interactions energy: -1988.982 where: short stacking energy: -850.182 Base-Backbone interact. energy: -2.094 local terms energy: -843.573979 where: bonds (distance) C4'-P energy: -146.283 bonds (distance) P-C4' energy: -143.486 flat angles C4'-P-C4' energy: -170.897 flat angles P-C4'-P energy: -110.841 tors. eta vs tors. theta energy: -272.068 Dist. restrs. and SS energy: 51.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -2602.079615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2602.079615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2659.870250 (E_RNA) where: Base-Base interactions energy: -1824.569 where: short stacking energy: -780.283 Base-Backbone interact. energy: -3.628 local terms energy: -831.673473 where: bonds (distance) C4'-P energy: -139.600 bonds (distance) P-C4' energy: -156.922 flat angles C4'-P-C4' energy: -175.710 flat angles P-C4'-P energy: -115.697 tors. eta vs tors. theta energy: -243.744 Dist. restrs. and SS energy: 57.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -2519.593298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2519.593298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2566.812276 (E_RNA) where: Base-Base interactions energy: -1790.194 where: short stacking energy: -724.940 Base-Backbone interact. energy: -2.872 local terms energy: -773.746610 where: bonds (distance) C4'-P energy: -142.849 bonds (distance) P-C4' energy: -146.868 flat angles C4'-P-C4' energy: -157.419 flat angles P-C4'-P energy: -105.275 tors. eta vs tors. theta energy: -221.335 Dist. restrs. and SS energy: 47.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -2417.092518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2417.092518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2462.137486 (E_RNA) where: Base-Base interactions energy: -1680.466 where: short stacking energy: -697.890 Base-Backbone interact. energy: -3.134 local terms energy: -778.537501 where: bonds (distance) C4'-P energy: -145.362 bonds (distance) P-C4' energy: -133.494 flat angles C4'-P-C4' energy: -169.281 flat angles P-C4'-P energy: -115.147 tors. eta vs tors. theta energy: -215.253 Dist. restrs. and SS energy: 45.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -2243.063269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.063269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.746882 (E_RNA) where: Base-Base interactions energy: -1562.029 where: short stacking energy: -664.026 Base-Backbone interact. energy: -0.803 local terms energy: -731.915096 where: bonds (distance) C4'-P energy: -121.264 bonds (distance) P-C4' energy: -129.812 flat angles C4'-P-C4' energy: -165.966 flat angles P-C4'-P energy: -109.499 tors. eta vs tors. theta energy: -205.374 Dist. restrs. and SS energy: 51.684 (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: 171 Temperature: 1.250000 Total energy: -2193.843980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.843980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.453039 (E_RNA) where: Base-Base interactions energy: -1567.648 where: short stacking energy: -669.256 Base-Backbone interact. energy: 1.235 local terms energy: -676.039258 where: bonds (distance) C4'-P energy: -111.276 bonds (distance) P-C4' energy: -109.846 flat angles C4'-P-C4' energy: -165.583 flat angles P-C4'-P energy: -89.019 tors. eta vs tors. theta energy: -200.314 Dist. restrs. and SS energy: 48.609 (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: 4 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -2020.032012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.032012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.303652 (E_RNA) where: Base-Base interactions energy: -1425.501 where: short stacking energy: -610.979 Base-Backbone interact. energy: -2.505 local terms energy: -655.297899 where: bonds (distance) C4'-P energy: -125.514 bonds (distance) P-C4' energy: -123.569 flat angles C4'-P-C4' energy: -149.828 flat angles P-C4'-P energy: -90.626 tors. eta vs tors. theta energy: -165.761 Dist. restrs. and SS energy: 63.272 (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: 171 Temperature: 1.350000 Total energy: -1761.890378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.890378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.679498 (E_RNA) where: Base-Base interactions energy: -1277.923 where: short stacking energy: -527.566 Base-Backbone interact. energy: -1.542 local terms energy: -545.214551 where: bonds (distance) C4'-P energy: -106.535 bonds (distance) P-C4' energy: -109.578 flat angles C4'-P-C4' energy: -131.096 flat angles P-C4'-P energy: -72.879 tors. eta vs tors. theta energy: -125.126 Dist. restrs. and SS energy: 62.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -2948.964098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2948.964098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2998.590336 (E_RNA) where: Base-Base interactions energy: -2083.195 where: short stacking energy: -885.398 Base-Backbone interact. energy: -4.551 local terms energy: -910.844837 where: bonds (distance) C4'-P energy: -164.113 bonds (distance) P-C4' energy: -160.503 flat angles C4'-P-C4' energy: -186.788 flat angles P-C4'-P energy: -131.211 tors. eta vs tors. theta energy: -268.229 Dist. restrs. and SS energy: 49.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -2841.230841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2841.230841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2892.751943 (E_RNA) where: Base-Base interactions energy: -1987.054 where: short stacking energy: -856.824 Base-Backbone interact. energy: -2.152 local terms energy: -903.546281 where: bonds (distance) C4'-P energy: -156.819 bonds (distance) P-C4' energy: -161.569 flat angles C4'-P-C4' energy: -186.585 flat angles P-C4'-P energy: -135.250 tors. eta vs tors. theta energy: -263.324 Dist. restrs. and SS energy: 51.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -2776.800813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2776.800813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2829.689512 (E_RNA) where: Base-Base interactions energy: -1954.198 where: short stacking energy: -823.543 Base-Backbone interact. energy: -1.911 local terms energy: -873.580408 where: bonds (distance) C4'-P energy: -159.408 bonds (distance) P-C4' energy: -148.470 flat angles C4'-P-C4' energy: -175.597 flat angles P-C4'-P energy: -134.737 tors. eta vs tors. theta energy: -255.369 Dist. restrs. and SS energy: 52.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -2602.844645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2602.844645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2652.842241 (E_RNA) where: Base-Base interactions energy: -1834.469 where: short stacking energy: -781.955 Base-Backbone interact. energy: -1.301 local terms energy: -817.072130 where: bonds (distance) C4'-P energy: -135.707 bonds (distance) P-C4' energy: -153.511 flat angles C4'-P-C4' energy: -175.028 flat angles P-C4'-P energy: -113.853 tors. eta vs tors. theta energy: -238.973 Dist. restrs. and SS energy: 49.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -2456.763028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.763028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2500.091177 (E_RNA) where: Base-Base interactions energy: -1723.791 where: short stacking energy: -738.129 Base-Backbone interact. energy: 2.562 local terms energy: -778.862114 where: bonds (distance) C4'-P energy: -125.843 bonds (distance) P-C4' energy: -142.324 flat angles C4'-P-C4' energy: -173.821 flat angles P-C4'-P energy: -112.430 tors. eta vs tors. theta energy: -224.445 Dist. restrs. and SS energy: 43.328 (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: 172 Temperature: 1.150000 Total energy: -2474.544993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2474.544993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2523.800650 (E_RNA) where: Base-Base interactions energy: -1760.402 where: short stacking energy: -720.980 Base-Backbone interact. energy: -1.640 local terms energy: -761.759271 where: bonds (distance) C4'-P energy: -129.461 bonds (distance) P-C4' energy: -149.399 flat angles C4'-P-C4' energy: -169.442 flat angles P-C4'-P energy: -96.506 tors. eta vs tors. theta energy: -216.952 Dist. restrs. and SS energy: 49.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -2220.552438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.552438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.524274 (E_RNA) where: Base-Base interactions energy: -1557.243 where: short stacking energy: -656.982 Base-Backbone interact. energy: -3.281 local terms energy: -717.000905 where: bonds (distance) C4'-P energy: -133.522 bonds (distance) P-C4' energy: -122.180 flat angles C4'-P-C4' energy: -167.388 flat angles P-C4'-P energy: -104.865 tors. eta vs tors. theta energy: -189.046 Dist. restrs. and SS energy: 56.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -2137.806852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.806852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.701713 (E_RNA) where: Base-Base interactions energy: -1517.471 where: short stacking energy: -621.644 Base-Backbone interact. energy: 6.145 local terms energy: -682.374989 where: bonds (distance) C4'-P energy: -117.740 bonds (distance) P-C4' energy: -127.834 flat angles C4'-P-C4' energy: -151.531 flat angles P-C4'-P energy: -102.539 tors. eta vs tors. theta energy: -182.730 Dist. restrs. and SS energy: 55.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -2043.633028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.633028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.873171 (E_RNA) where: Base-Base interactions energy: -1443.635 where: short stacking energy: -598.203 Base-Backbone interact. energy: 6.687 local terms energy: -658.925494 where: bonds (distance) C4'-P energy: -107.524 bonds (distance) P-C4' energy: -135.907 flat angles C4'-P-C4' energy: -142.617 flat angles P-C4'-P energy: -103.983 tors. eta vs tors. theta energy: -168.894 Dist. restrs. and SS energy: 52.240 (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: 10 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -1843.059451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.059451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.160488 (E_RNA) where: Base-Base interactions energy: -1317.988 where: short stacking energy: -544.485 Base-Backbone interact. energy: 6.554 local terms energy: -586.726774 where: bonds (distance) C4'-P energy: -135.659 bonds (distance) P-C4' energy: -116.701 flat angles C4'-P-C4' energy: -111.791 flat angles P-C4'-P energy: -73.257 tors. eta vs tors. theta energy: -149.318 Dist. restrs. and SS energy: 55.101 (S_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: 173 Temperature: 0.900000 Total energy: -2921.754066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2921.754066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2970.615867 (E_RNA) where: Base-Base interactions energy: -2048.173 where: short stacking energy: -887.514 Base-Backbone interact. energy: -2.360 local terms energy: -920.082052 where: bonds (distance) C4'-P energy: -171.880 bonds (distance) P-C4' energy: -149.322 flat angles C4'-P-C4' energy: -190.109 flat angles P-C4'-P energy: -139.413 tors. eta vs tors. theta energy: -269.357 Dist. restrs. and SS energy: 48.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -2883.610250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2883.610250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2932.327756 (E_RNA) where: Base-Base interactions energy: -2022.505 where: short stacking energy: -876.722 Base-Backbone interact. energy: -1.939 local terms energy: -907.883837 where: bonds (distance) C4'-P energy: -164.859 bonds (distance) P-C4' energy: -149.895 flat angles C4'-P-C4' energy: -188.497 flat angles P-C4'-P energy: -135.895 tors. eta vs tors. theta energy: -268.739 Dist. restrs. and SS energy: 48.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -2792.002587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2792.002587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2845.175733 (E_RNA) where: Base-Base interactions energy: -1968.471 where: short stacking energy: -831.513 Base-Backbone interact. energy: -3.475 local terms energy: -873.229775 where: bonds (distance) C4'-P energy: -140.915 bonds (distance) P-C4' energy: -164.282 flat angles C4'-P-C4' energy: -190.415 flat angles P-C4'-P energy: -118.982 tors. eta vs tors. theta energy: -258.636 Dist. restrs. and SS energy: 53.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -2572.347213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2572.347213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2625.820106 (E_RNA) where: Base-Base interactions energy: -1813.112 where: short stacking energy: -757.846 Base-Backbone interact. energy: -2.181 local terms energy: -810.527488 where: bonds (distance) C4'-P energy: -143.460 bonds (distance) P-C4' energy: -157.455 flat angles C4'-P-C4' energy: -170.988 flat angles P-C4'-P energy: -110.166 tors. eta vs tors. theta energy: -228.459 Dist. restrs. and SS energy: 53.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -2482.459060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2482.459060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2525.136318 (E_RNA) where: Base-Base interactions energy: -1747.823 where: short stacking energy: -764.836 Base-Backbone interact. energy: 3.664 local terms energy: -780.976842 where: bonds (distance) C4'-P energy: -131.865 bonds (distance) P-C4' energy: -138.604 flat angles C4'-P-C4' energy: -166.612 flat angles P-C4'-P energy: -111.375 tors. eta vs tors. theta energy: -232.521 Dist. restrs. and SS energy: 42.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -2507.400722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2507.400722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2559.320732 (E_RNA) where: Base-Base interactions energy: -1811.529 where: short stacking energy: -760.131 Base-Backbone interact. energy: 0.746 local terms energy: -748.537936 where: bonds (distance) C4'-P energy: -129.863 bonds (distance) P-C4' energy: -129.736 flat angles C4'-P-C4' energy: -168.977 flat angles P-C4'-P energy: -108.520 tors. eta vs tors. theta energy: -211.443 Dist. restrs. and SS energy: 51.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -2248.906191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.906191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2297.825611 (E_RNA) where: Base-Base interactions energy: -1564.841 where: short stacking energy: -671.193 Base-Backbone interact. energy: -0.861 local terms energy: -732.122932 where: bonds (distance) C4'-P energy: -137.983 bonds (distance) P-C4' energy: -138.263 flat angles C4'-P-C4' energy: -162.239 flat angles P-C4'-P energy: -77.071 tors. eta vs tors. theta energy: -216.567 Dist. restrs. and SS energy: 48.919 (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: 9 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -2191.449232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.449232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.601580 (E_RNA) where: Base-Base interactions energy: -1550.380 where: short stacking energy: -644.431 Base-Backbone interact. energy: -3.979 local terms energy: -693.242716 where: bonds (distance) C4'-P energy: -135.047 bonds (distance) P-C4' energy: -123.216 flat angles C4'-P-C4' energy: -153.333 flat angles P-C4'-P energy: -82.628 tors. eta vs tors. theta energy: -199.018 Dist. restrs. and SS energy: 56.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -2048.823537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.823537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.814094 (E_RNA) where: Base-Base interactions energy: -1447.418 where: short stacking energy: -603.121 Base-Backbone interact. energy: -1.449 local terms energy: -645.947489 where: bonds (distance) C4'-P energy: -98.611 bonds (distance) P-C4' energy: -119.667 flat angles C4'-P-C4' energy: -159.248 flat angles P-C4'-P energy: -101.002 tors. eta vs tors. theta energy: -167.419 Dist. restrs. and SS energy: 45.991 (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: 10 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -1884.195374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.195374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.337364 (E_RNA) where: Base-Base interactions energy: -1340.153 where: short stacking energy: -561.206 Base-Backbone interact. energy: -3.287 local terms energy: -601.898054 where: bonds (distance) C4'-P energy: -116.736 bonds (distance) P-C4' energy: -130.260 flat angles C4'-P-C4' energy: -130.325 flat angles P-C4'-P energy: -70.955 tors. eta vs tors. theta energy: -153.621 Dist. restrs. and SS energy: 61.142 (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: 3 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -2913.327341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2913.327341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2961.254401 (E_RNA) where: Base-Base interactions energy: -2054.303 where: short stacking energy: -865.676 Base-Backbone interact. energy: 3.762 local terms energy: -910.713349 where: bonds (distance) C4'-P energy: -158.651 bonds (distance) P-C4' energy: -160.735 flat angles C4'-P-C4' energy: -184.373 flat angles P-C4'-P energy: -143.395 tors. eta vs tors. theta energy: -263.560 Dist. restrs. and SS energy: 47.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -2864.184454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2864.184454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2914.075996 (E_RNA) where: Base-Base interactions energy: -2033.946 where: short stacking energy: -857.065 Base-Backbone interact. energy: -4.421 local terms energy: -875.709161 where: bonds (distance) C4'-P energy: -129.154 bonds (distance) P-C4' energy: -155.687 flat angles C4'-P-C4' energy: -186.735 flat angles P-C4'-P energy: -132.085 tors. eta vs tors. theta energy: -272.049 Dist. restrs. and SS energy: 49.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -2783.273039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2783.273039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2830.838910 (E_RNA) where: Base-Base interactions energy: -1960.993 where: short stacking energy: -823.890 Base-Backbone interact. energy: -2.309 local terms energy: -867.537005 where: bonds (distance) C4'-P energy: -140.029 bonds (distance) P-C4' energy: -160.744 flat angles C4'-P-C4' energy: -188.319 flat angles P-C4'-P energy: -120.682 tors. eta vs tors. theta energy: -257.762 Dist. restrs. and SS energy: 47.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -2567.089238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2567.089238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2616.651433 (E_RNA) where: Base-Base interactions energy: -1772.229 where: short stacking energy: -728.180 Base-Backbone interact. energy: -0.061 local terms energy: -844.361623 where: bonds (distance) C4'-P energy: -163.920 bonds (distance) P-C4' energy: -152.992 flat angles C4'-P-C4' energy: -184.086 flat angles P-C4'-P energy: -115.364 tors. eta vs tors. theta energy: -228.000 Dist. restrs. and SS energy: 49.562 (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: 2 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -2491.939800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2491.939800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2533.487378 (E_RNA) where: Base-Base interactions energy: -1716.767 where: short stacking energy: -760.116 Base-Backbone interact. energy: -0.302 local terms energy: -816.417760 where: bonds (distance) C4'-P energy: -137.163 bonds (distance) P-C4' energy: -155.106 flat angles C4'-P-C4' energy: -170.337 flat angles P-C4'-P energy: -116.280 tors. eta vs tors. theta energy: -237.532 Dist. restrs. and SS energy: 41.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -2490.281666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2490.281666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2547.910081 (E_RNA) where: Base-Base interactions energy: -1765.835 where: short stacking energy: -711.483 Base-Backbone interact. energy: -2.771 local terms energy: -779.303208 where: bonds (distance) C4'-P energy: -132.229 bonds (distance) P-C4' energy: -132.614 flat angles C4'-P-C4' energy: -180.351 flat angles P-C4'-P energy: -119.735 tors. eta vs tors. theta energy: -214.374 Dist. restrs. and SS energy: 57.628 (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: 7 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -2318.193946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.193946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2369.032463 (E_RNA) where: Base-Base interactions energy: -1627.716 where: short stacking energy: -705.300 Base-Backbone interact. energy: -0.606 local terms energy: -740.710872 where: bonds (distance) C4'-P energy: -123.570 bonds (distance) P-C4' energy: -136.288 flat angles C4'-P-C4' energy: -166.867 flat angles P-C4'-P energy: -102.128 tors. eta vs tors. theta energy: -211.859 Dist. restrs. and SS energy: 50.839 (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: 9 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -2146.377024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.377024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.774250 (E_RNA) where: Base-Base interactions energy: -1483.229 where: short stacking energy: -638.809 Base-Backbone interact. energy: -4.067 local terms energy: -709.477809 where: bonds (distance) C4'-P energy: -131.433 bonds (distance) P-C4' energy: -124.330 flat angles C4'-P-C4' energy: -160.024 flat angles P-C4'-P energy: -106.744 tors. eta vs tors. theta energy: -186.946 Dist. restrs. and SS energy: 50.397 (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: 4 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -2045.581373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.581373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.164316 (E_RNA) where: Base-Base interactions energy: -1438.681 where: short stacking energy: -622.730 Base-Backbone interact. energy: -2.077 local terms energy: -661.405640 where: bonds (distance) C4'-P energy: -105.485 bonds (distance) P-C4' energy: -145.262 flat angles C4'-P-C4' energy: -138.802 flat angles P-C4'-P energy: -94.592 tors. eta vs tors. theta energy: -177.265 Dist. restrs. and SS energy: 56.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -1902.961086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.961086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.655919 (E_RNA) where: Base-Base interactions energy: -1363.349 where: short stacking energy: -544.736 Base-Backbone interact. energy: 5.000 local terms energy: -618.307180 where: bonds (distance) C4'-P energy: -124.844 bonds (distance) P-C4' energy: -142.269 flat angles C4'-P-C4' energy: -128.291 flat angles P-C4'-P energy: -79.709 tors. eta vs tors. theta energy: -143.195 Dist. restrs. and SS energy: 73.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -2930.390664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2930.390664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2979.796967 (E_RNA) where: Base-Base interactions energy: -2071.553 where: short stacking energy: -889.693 Base-Backbone interact. energy: -2.629 local terms energy: -905.614795 where: bonds (distance) C4'-P energy: -160.021 bonds (distance) P-C4' energy: -146.867 flat angles C4'-P-C4' energy: -193.014 flat angles P-C4'-P energy: -136.238 tors. eta vs tors. theta energy: -269.476 Dist. restrs. and SS energy: 49.406 (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: 5 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -2854.689084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2854.689084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2901.008865 (E_RNA) where: Base-Base interactions energy: -2015.941 where: short stacking energy: -855.292 Base-Backbone interact. energy: -4.308 local terms energy: -880.759359 where: bonds (distance) C4'-P energy: -157.265 bonds (distance) P-C4' energy: -154.686 flat angles C4'-P-C4' energy: -189.686 flat angles P-C4'-P energy: -117.885 tors. eta vs tors. theta energy: -261.238 Dist. restrs. and SS energy: 46.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -2774.740322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2774.740322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2822.284545 (E_RNA) where: Base-Base interactions energy: -2002.857 where: short stacking energy: -853.024 Base-Backbone interact. energy: -1.818 local terms energy: -817.609730 where: bonds (distance) C4'-P energy: -145.596 bonds (distance) P-C4' energy: -122.101 flat angles C4'-P-C4' energy: -171.614 flat angles P-C4'-P energy: -114.690 tors. eta vs tors. theta energy: -263.608 Dist. restrs. and SS energy: 47.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -2565.483385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2565.483385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2612.695851 (E_RNA) where: Base-Base interactions energy: -1799.195 where: short stacking energy: -794.323 Base-Backbone interact. energy: -0.107 local terms energy: -813.393354 where: bonds (distance) C4'-P energy: -142.381 bonds (distance) P-C4' energy: -139.222 flat angles C4'-P-C4' energy: -173.428 flat angles P-C4'-P energy: -117.624 tors. eta vs tors. theta energy: -240.737 Dist. restrs. and SS energy: 47.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -2543.471178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2543.471178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2601.384594 (E_RNA) where: Base-Base interactions energy: -1806.840 where: short stacking energy: -759.109 Base-Backbone interact. energy: -3.892 local terms energy: -790.653123 where: bonds (distance) C4'-P energy: -141.275 bonds (distance) P-C4' energy: -139.969 flat angles C4'-P-C4' energy: -175.523 flat angles P-C4'-P energy: -99.983 tors. eta vs tors. theta energy: -233.904 Dist. restrs. and SS energy: 57.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -2466.218552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2466.218552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2515.950473 (E_RNA) where: Base-Base interactions energy: -1735.150 where: short stacking energy: -720.783 Base-Backbone interact. energy: 7.487 local terms energy: -788.287993 where: bonds (distance) C4'-P energy: -146.896 bonds (distance) P-C4' energy: -158.892 flat angles C4'-P-C4' energy: -150.157 flat angles P-C4'-P energy: -118.004 tors. eta vs tors. theta energy: -214.339 Dist. restrs. and SS energy: 49.732 (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: 175 Temperature: 1.200000 Total energy: -2211.069490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.069490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.361120 (E_RNA) where: Base-Base interactions energy: -1561.502 where: short stacking energy: -668.652 Base-Backbone interact. energy: -1.699 local terms energy: -709.159956 where: bonds (distance) C4'-P energy: -126.722 bonds (distance) P-C4' energy: -129.651 flat angles C4'-P-C4' energy: -159.575 flat angles P-C4'-P energy: -98.259 tors. eta vs tors. theta energy: -194.953 Dist. restrs. and SS energy: 61.292 (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: 9 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -2122.088193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.088193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.356396 (E_RNA) where: Base-Base interactions energy: -1480.834 where: short stacking energy: -635.863 Base-Backbone interact. energy: -3.784 local terms energy: -692.738887 where: bonds (distance) C4'-P energy: -128.455 bonds (distance) P-C4' energy: -135.122 flat angles C4'-P-C4' energy: -160.873 flat angles P-C4'-P energy: -98.834 tors. eta vs tors. theta energy: -169.455 Dist. restrs. and SS energy: 55.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -2011.897937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.897937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.258844 (E_RNA) where: Base-Base interactions energy: -1437.143 where: short stacking energy: -606.136 Base-Backbone interact. energy: 5.503 local terms energy: -633.618831 where: bonds (distance) C4'-P energy: -122.659 bonds (distance) P-C4' energy: -91.246 flat angles C4'-P-C4' energy: -147.112 flat angles P-C4'-P energy: -96.108 tors. eta vs tors. theta energy: -176.494 Dist. restrs. and SS energy: 53.361 (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: 175 Temperature: 1.350000 Total energy: -1812.750953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.750953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.758309 (E_RNA) where: Base-Base interactions energy: -1251.327 where: short stacking energy: -510.702 Base-Backbone interact. energy: -3.548 local terms energy: -625.883555 where: bonds (distance) C4'-P energy: -121.183 bonds (distance) P-C4' energy: -130.466 flat angles C4'-P-C4' energy: -140.455 flat angles P-C4'-P energy: -100.253 tors. eta vs tors. theta energy: -133.527 Dist. restrs. and SS energy: 68.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -2971.308301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2971.308301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3022.215302 (E_RNA) where: Base-Base interactions energy: -2093.857 where: short stacking energy: -886.084 Base-Backbone interact. energy: -3.226 local terms energy: -925.132395 where: bonds (distance) C4'-P energy: -161.941 bonds (distance) P-C4' energy: -159.712 flat angles C4'-P-C4' energy: -199.052 flat angles P-C4'-P energy: -135.016 tors. eta vs tors. theta energy: -269.413 Dist. restrs. and SS energy: 50.907 (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: 5 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -2886.335453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2886.335453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2935.156424 (E_RNA) where: Base-Base interactions energy: -2032.967 where: short stacking energy: -855.214 Base-Backbone interact. energy: -4.070 local terms energy: -898.119616 where: bonds (distance) C4'-P energy: -156.905 bonds (distance) P-C4' energy: -156.177 flat angles C4'-P-C4' energy: -182.872 flat angles P-C4'-P energy: -132.115 tors. eta vs tors. theta energy: -270.050 Dist. restrs. and SS energy: 48.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -2780.533311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2780.533311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2834.092735 (E_RNA) where: Base-Base interactions energy: -1954.753 where: short stacking energy: -823.926 Base-Backbone interact. energy: -2.921 local terms energy: -876.418329 where: bonds (distance) C4'-P energy: -163.639 bonds (distance) P-C4' energy: -163.777 flat angles C4'-P-C4' energy: -169.784 flat angles P-C4'-P energy: -121.208 tors. eta vs tors. theta energy: -258.011 Dist. restrs. and SS energy: 53.559 (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: 2 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -2558.043970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2558.043970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2606.223239 (E_RNA) where: Base-Base interactions energy: -1791.641 where: short stacking energy: -781.090 Base-Backbone interact. energy: -0.454 local terms energy: -814.128132 where: bonds (distance) C4'-P energy: -145.283 bonds (distance) P-C4' energy: -145.315 flat angles C4'-P-C4' energy: -169.817 flat angles P-C4'-P energy: -107.062 tors. eta vs tors. theta energy: -246.650 Dist. restrs. and SS energy: 48.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -2511.825522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2511.825522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2563.189129 (E_RNA) where: Base-Base interactions energy: -1787.320 where: short stacking energy: -750.428 Base-Backbone interact. energy: -3.157 local terms energy: -772.711901 where: bonds (distance) C4'-P energy: -139.772 bonds (distance) P-C4' energy: -143.407 flat angles C4'-P-C4' energy: -156.981 flat angles P-C4'-P energy: -106.894 tors. eta vs tors. theta energy: -225.658 Dist. restrs. and SS energy: 51.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -2468.748793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2468.748793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2526.540081 (E_RNA) where: Base-Base interactions energy: -1766.147 where: short stacking energy: -745.238 Base-Backbone interact. energy: 0.129 local terms energy: -760.522549 where: bonds (distance) C4'-P energy: -127.236 bonds (distance) P-C4' energy: -138.490 flat angles C4'-P-C4' energy: -164.476 flat angles P-C4'-P energy: -95.779 tors. eta vs tors. theta energy: -234.541 Dist. restrs. and SS energy: 57.791 (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: 7 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -2232.398904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.398904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.948553 (E_RNA) where: Base-Base interactions energy: -1539.826 where: short stacking energy: -652.419 Base-Backbone interact. energy: -0.002 local terms energy: -747.120490 where: bonds (distance) C4'-P energy: -145.709 bonds (distance) P-C4' energy: -144.596 flat angles C4'-P-C4' energy: -150.835 flat angles P-C4'-P energy: -102.873 tors. eta vs tors. theta energy: -203.107 Dist. restrs. and SS energy: 54.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -2092.676794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.676794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.374211 (E_RNA) where: Base-Base interactions energy: -1493.804 where: short stacking energy: -622.712 Base-Backbone interact. energy: -2.033 local terms energy: -653.537924 where: bonds (distance) C4'-P energy: -124.631 bonds (distance) P-C4' energy: -122.803 flat angles C4'-P-C4' energy: -136.403 flat angles P-C4'-P energy: -93.721 tors. eta vs tors. theta energy: -175.980 Dist. restrs. and SS energy: 56.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -1978.369333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.369333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.865802 (E_RNA) where: Base-Base interactions energy: -1402.574 where: short stacking energy: -580.788 Base-Backbone interact. energy: 2.911 local terms energy: -631.202035 where: bonds (distance) C4'-P energy: -94.417 bonds (distance) P-C4' energy: -124.275 flat angles C4'-P-C4' energy: -142.598 flat angles P-C4'-P energy: -104.988 tors. eta vs tors. theta energy: -164.924 Dist. restrs. and SS energy: 52.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -1863.276787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.276787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.510263 (E_RNA) where: Base-Base interactions energy: -1300.563 where: short stacking energy: -546.351 Base-Backbone interact. energy: 1.353 local terms energy: -622.299721 where: bonds (distance) C4'-P energy: -127.002 bonds (distance) P-C4' energy: -128.543 flat angles C4'-P-C4' energy: -128.031 flat angles P-C4'-P energy: -95.030 tors. eta vs tors. theta energy: -143.694 Dist. restrs. and SS energy: 58.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -2934.919251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2934.919251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2984.231280 (E_RNA) where: Base-Base interactions energy: -2093.290 where: short stacking energy: -899.093 Base-Backbone interact. energy: -2.022 local terms energy: -888.919179 where: bonds (distance) C4'-P energy: -146.639 bonds (distance) P-C4' energy: -160.636 flat angles C4'-P-C4' energy: -185.325 flat angles P-C4'-P energy: -125.994 tors. eta vs tors. theta energy: -270.325 Dist. restrs. and SS energy: 49.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -2864.545441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2864.545441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2912.472766 (E_RNA) where: Base-Base interactions energy: -2018.078 where: short stacking energy: -846.722 Base-Backbone interact. energy: -2.485 local terms energy: -891.909306 where: bonds (distance) C4'-P energy: -167.873 bonds (distance) P-C4' energy: -146.440 flat angles C4'-P-C4' energy: -182.398 flat angles P-C4'-P energy: -131.640 tors. eta vs tors. theta energy: -263.559 Dist. restrs. and SS energy: 47.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -2798.320392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2798.320392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2850.841599 (E_RNA) where: Base-Base interactions energy: -1968.945 where: short stacking energy: -853.983 Base-Backbone interact. energy: -0.383 local terms energy: -881.513463 where: bonds (distance) C4'-P energy: -148.656 bonds (distance) P-C4' energy: -159.930 flat angles C4'-P-C4' energy: -188.849 flat angles P-C4'-P energy: -123.016 tors. eta vs tors. theta energy: -261.063 Dist. restrs. and SS energy: 52.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -2587.226010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2587.226010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2631.110656 (E_RNA) where: Base-Base interactions energy: -1805.701 where: short stacking energy: -797.293 Base-Backbone interact. energy: -3.138 local terms energy: -822.272020 where: bonds (distance) C4'-P energy: -160.886 bonds (distance) P-C4' energy: -136.964 flat angles C4'-P-C4' energy: -180.435 flat angles P-C4'-P energy: -102.649 tors. eta vs tors. theta energy: -241.339 Dist. restrs. and SS energy: 43.885 (S_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: 177 Temperature: 1.100000 Total energy: -2514.433194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2514.433194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2578.734265 (E_RNA) where: Base-Base interactions energy: -1763.158 where: short stacking energy: -736.826 Base-Backbone interact. energy: -2.690 local terms energy: -812.886526 where: bonds (distance) C4'-P energy: -175.810 bonds (distance) P-C4' energy: -152.416 flat angles C4'-P-C4' energy: -147.802 flat angles P-C4'-P energy: -113.065 tors. eta vs tors. theta energy: -223.793 Dist. restrs. and SS energy: 64.301 (S_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: 177 Temperature: 1.150000 Total energy: -2453.111296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.111296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2509.297434 (E_RNA) where: Base-Base interactions energy: -1749.987 where: short stacking energy: -701.347 Base-Backbone interact. energy: -3.593 local terms energy: -755.717532 where: bonds (distance) C4'-P energy: -136.145 bonds (distance) P-C4' energy: -130.564 flat angles C4'-P-C4' energy: -163.718 flat angles P-C4'-P energy: -105.705 tors. eta vs tors. theta energy: -219.586 Dist. restrs. and SS energy: 56.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -2203.536567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.536567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2261.234458 (E_RNA) where: Base-Base interactions energy: -1543.000 where: short stacking energy: -640.152 Base-Backbone interact. energy: -4.506 local terms energy: -713.727997 where: bonds (distance) C4'-P energy: -126.997 bonds (distance) P-C4' energy: -142.461 flat angles C4'-P-C4' energy: -161.919 flat angles P-C4'-P energy: -90.265 tors. eta vs tors. theta energy: -192.086 Dist. restrs. and SS energy: 57.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -2096.451112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.451112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.490846 (E_RNA) where: Base-Base interactions energy: -1481.985 where: short stacking energy: -618.999 Base-Backbone interact. energy: -4.217 local terms energy: -666.288777 where: bonds (distance) C4'-P energy: -129.234 bonds (distance) P-C4' energy: -124.251 flat angles C4'-P-C4' energy: -142.807 flat angles P-C4'-P energy: -103.816 tors. eta vs tors. theta energy: -166.181 Dist. restrs. and SS energy: 56.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -2159.449149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.449149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.894276 (E_RNA) where: Base-Base interactions energy: -1541.234 where: short stacking energy: -621.605 Base-Backbone interact. energy: -3.724 local terms energy: -667.936299 where: bonds (distance) C4'-P energy: -147.581 bonds (distance) P-C4' energy: -110.164 flat angles C4'-P-C4' energy: -144.074 flat angles P-C4'-P energy: -95.749 tors. eta vs tors. theta energy: -170.368 Dist. restrs. and SS energy: 53.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -1813.814457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.814457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.165232 (E_RNA) where: Base-Base interactions energy: -1287.054 where: short stacking energy: -514.432 Base-Backbone interact. energy: -4.005 local terms energy: -598.105745 where: bonds (distance) C4'-P energy: -127.385 bonds (distance) P-C4' energy: -117.241 flat angles C4'-P-C4' energy: -139.960 flat angles P-C4'-P energy: -91.114 tors. eta vs tors. theta energy: -122.405 Dist. restrs. and SS energy: 75.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -2967.944381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2967.944381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3017.720884 (E_RNA) where: Base-Base interactions energy: -2079.958 where: short stacking energy: -912.235 Base-Backbone interact. energy: 0.046 local terms energy: -937.808661 where: bonds (distance) C4'-P energy: -166.116 bonds (distance) P-C4' energy: -173.984 flat angles C4'-P-C4' energy: -192.652 flat angles P-C4'-P energy: -132.095 tors. eta vs tors. theta energy: -272.962 Dist. restrs. and SS energy: 49.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -2863.221377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2863.221377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2912.916058 (E_RNA) where: Base-Base interactions energy: -2029.269 where: short stacking energy: -856.280 Base-Backbone interact. energy: 1.296 local terms energy: -884.943019 where: bonds (distance) C4'-P energy: -159.907 bonds (distance) P-C4' energy: -157.848 flat angles C4'-P-C4' energy: -177.303 flat angles P-C4'-P energy: -128.819 tors. eta vs tors. theta energy: -261.065 Dist. restrs. and SS energy: 49.695 (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: 1 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -2784.895960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2784.895960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2834.521044 (E_RNA) where: Base-Base interactions energy: -1942.684 where: short stacking energy: -827.545 Base-Backbone interact. energy: -0.517 local terms energy: -891.320166 where: bonds (distance) C4'-P energy: -151.849 bonds (distance) P-C4' energy: -155.455 flat angles C4'-P-C4' energy: -181.816 flat angles P-C4'-P energy: -128.507 tors. eta vs tors. theta energy: -273.692 Dist. restrs. and SS energy: 49.625 (S_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: 178 Temperature: 1.050000 Total energy: -2554.748448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2554.748448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2599.693606 (E_RNA) where: Base-Base interactions energy: -1753.153 where: short stacking energy: -776.816 Base-Backbone interact. energy: -2.009 local terms energy: -844.530947 where: bonds (distance) C4'-P energy: -152.784 bonds (distance) P-C4' energy: -150.903 flat angles C4'-P-C4' energy: -181.553 flat angles P-C4'-P energy: -120.705 tors. eta vs tors. theta energy: -238.586 Dist. restrs. and SS energy: 44.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -2528.528442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2528.528442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2587.277592 (E_RNA) where: Base-Base interactions energy: -1792.631 where: short stacking energy: -724.575 Base-Backbone interact. energy: 4.689 local terms energy: -799.336084 where: bonds (distance) C4'-P energy: -163.807 bonds (distance) P-C4' energy: -134.639 flat angles C4'-P-C4' energy: -169.256 flat angles P-C4'-P energy: -104.937 tors. eta vs tors. theta energy: -226.697 Dist. restrs. and SS energy: 58.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -2466.999298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2466.999298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2519.475106 (E_RNA) where: Base-Base interactions energy: -1745.859 where: short stacking energy: -723.240 Base-Backbone interact. energy: -1.680 local terms energy: -771.936352 where: bonds (distance) C4'-P energy: -128.967 bonds (distance) P-C4' energy: -140.757 flat angles C4'-P-C4' energy: -174.124 flat angles P-C4'-P energy: -106.711 tors. eta vs tors. theta energy: -221.377 Dist. restrs. and SS energy: 52.476 (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: 178 Temperature: 1.200000 Total energy: -2183.815673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.815673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.480296 (E_RNA) where: Base-Base interactions energy: -1526.207 where: short stacking energy: -645.118 Base-Backbone interact. energy: -4.257 local terms energy: -709.016349 where: bonds (distance) C4'-P energy: -132.656 bonds (distance) P-C4' energy: -138.432 flat angles C4'-P-C4' energy: -161.962 flat angles P-C4'-P energy: -104.190 tors. eta vs tors. theta energy: -171.776 Dist. restrs. and SS energy: 55.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -2104.075228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.075228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.974307 (E_RNA) where: Base-Base interactions energy: -1483.712 where: short stacking energy: -628.247 Base-Backbone interact. energy: 0.110 local terms energy: -683.372187 where: bonds (distance) C4'-P energy: -111.645 bonds (distance) P-C4' energy: -138.481 flat angles C4'-P-C4' energy: -145.312 flat angles P-C4'-P energy: -89.146 tors. eta vs tors. theta energy: -198.788 Dist. restrs. and SS energy: 62.899 (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: 178 Temperature: 1.300000 Total energy: -2090.944246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.944246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.977350 (E_RNA) where: Base-Base interactions energy: -1491.466 where: short stacking energy: -609.719 Base-Backbone interact. energy: -1.527 local terms energy: -653.984081 where: bonds (distance) C4'-P energy: -128.506 bonds (distance) P-C4' energy: -135.003 flat angles C4'-P-C4' energy: -148.886 flat angles P-C4'-P energy: -75.737 tors. eta vs tors. theta energy: -165.851 Dist. restrs. and SS energy: 56.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -1812.732452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.732452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.664060 (E_RNA) where: Base-Base interactions energy: -1301.650 where: short stacking energy: -562.592 Base-Backbone interact. energy: -1.836 local terms energy: -582.178104 where: bonds (distance) C4'-P energy: -114.039 bonds (distance) P-C4' energy: -117.714 flat angles C4'-P-C4' energy: -128.801 flat angles P-C4'-P energy: -76.298 tors. eta vs tors. theta energy: -145.326 Dist. restrs. and SS energy: 72.932 (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: 3 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -2991.110348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2991.110348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3040.139961 (E_RNA) where: Base-Base interactions energy: -2100.518 where: short stacking energy: -893.450 Base-Backbone interact. energy: 1.447 local terms energy: -941.068250 where: bonds (distance) C4'-P energy: -157.721 bonds (distance) P-C4' energy: -168.398 flat angles C4'-P-C4' energy: -190.710 flat angles P-C4'-P energy: -147.479 tors. eta vs tors. theta energy: -276.760 Dist. restrs. and SS energy: 49.030 (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: 1 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -2877.269089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2877.269089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2927.388022 (E_RNA) where: Base-Base interactions energy: -2027.259 where: short stacking energy: -838.302 Base-Backbone interact. energy: -0.264 local terms energy: -899.865282 where: bonds (distance) C4'-P energy: -171.556 bonds (distance) P-C4' energy: -162.187 flat angles C4'-P-C4' energy: -183.403 flat angles P-C4'-P energy: -121.239 tors. eta vs tors. theta energy: -261.480 Dist. restrs. and SS energy: 50.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -2783.500352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2783.500352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2839.383923 (E_RNA) where: Base-Base interactions energy: -1985.590 where: short stacking energy: -822.428 Base-Backbone interact. energy: 2.181 local terms energy: -855.975314 where: bonds (distance) C4'-P energy: -155.282 bonds (distance) P-C4' energy: -149.394 flat angles C4'-P-C4' energy: -179.907 flat angles P-C4'-P energy: -121.706 tors. eta vs tors. theta energy: -249.686 Dist. restrs. and SS energy: 55.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -2605.677735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2605.677735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2658.411040 (E_RNA) where: Base-Base interactions energy: -1829.079 where: short stacking energy: -731.617 Base-Backbone interact. energy: -2.021 local terms energy: -827.310830 where: bonds (distance) C4'-P energy: -142.640 bonds (distance) P-C4' energy: -151.563 flat angles C4'-P-C4' energy: -179.439 flat angles P-C4'-P energy: -123.101 tors. eta vs tors. theta energy: -230.568 Dist. restrs. and SS energy: 52.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -2504.037850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2504.037850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2548.490328 (E_RNA) where: Base-Base interactions energy: -1746.351 where: short stacking energy: -771.588 Base-Backbone interact. energy: -2.930 local terms energy: -799.209423 where: bonds (distance) C4'-P energy: -139.148 bonds (distance) P-C4' energy: -143.999 flat angles C4'-P-C4' energy: -177.396 flat angles P-C4'-P energy: -102.136 tors. eta vs tors. theta energy: -236.531 Dist. restrs. and SS energy: 44.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -2478.685355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2478.685355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2534.820807 (E_RNA) where: Base-Base interactions energy: -1784.210 where: short stacking energy: -747.119 Base-Backbone interact. energy: -2.467 local terms energy: -748.143651 where: bonds (distance) C4'-P energy: -131.376 bonds (distance) P-C4' energy: -134.422 flat angles C4'-P-C4' energy: -171.310 flat angles P-C4'-P energy: -91.126 tors. eta vs tors. theta energy: -219.909 Dist. restrs. and SS energy: 56.135 (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: 7 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -2131.760669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.760669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.952460 (E_RNA) where: Base-Base interactions energy: -1470.751 where: short stacking energy: -631.524 Base-Backbone interact. energy: -2.031 local terms energy: -719.170180 where: bonds (distance) C4'-P energy: -133.525 bonds (distance) P-C4' energy: -138.097 flat angles C4'-P-C4' energy: -150.032 flat angles P-C4'-P energy: -107.586 tors. eta vs tors. theta energy: -189.930 Dist. restrs. and SS energy: 60.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -2175.422898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.422898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.738243 (E_RNA) where: Base-Base interactions energy: -1530.786 where: short stacking energy: -634.128 Base-Backbone interact. energy: -1.764 local terms energy: -696.188191 where: bonds (distance) C4'-P energy: -105.718 bonds (distance) P-C4' energy: -145.050 flat angles C4'-P-C4' energy: -155.375 flat angles P-C4'-P energy: -96.929 tors. eta vs tors. theta energy: -193.117 Dist. restrs. and SS energy: 53.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -2034.305600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.305600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.646054 (E_RNA) where: Base-Base interactions energy: -1462.396 where: short stacking energy: -595.223 Base-Backbone interact. energy: 0.160 local terms energy: -625.410433 where: bonds (distance) C4'-P energy: -128.459 bonds (distance) P-C4' energy: -101.310 flat angles C4'-P-C4' energy: -137.875 flat angles P-C4'-P energy: -86.046 tors. eta vs tors. theta energy: -171.721 Dist. restrs. and SS energy: 53.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -1879.231019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.231019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.918467 (E_RNA) where: Base-Base interactions energy: -1338.114 where: short stacking energy: -539.101 Base-Backbone interact. energy: -0.852 local terms energy: -597.952683 where: bonds (distance) C4'-P energy: -106.977 bonds (distance) P-C4' energy: -133.150 flat angles C4'-P-C4' energy: -144.689 flat angles P-C4'-P energy: -79.133 tors. eta vs tors. theta energy: -134.004 Dist. restrs. and SS energy: 57.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -2962.618709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2962.618709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3007.569598 (E_RNA) where: Base-Base interactions energy: -2116.917 where: short stacking energy: -905.612 Base-Backbone interact. energy: -0.492 local terms energy: -890.160758 where: bonds (distance) C4'-P energy: -152.552 bonds (distance) P-C4' energy: -142.613 flat angles C4'-P-C4' energy: -201.638 flat angles P-C4'-P energy: -123.073 tors. eta vs tors. theta energy: -270.284 Dist. restrs. and SS energy: 44.951 (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: 1 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -2871.103106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2871.103106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2922.301047 (E_RNA) where: Base-Base interactions energy: -2057.200 where: short stacking energy: -832.015 Base-Backbone interact. energy: -0.962 local terms energy: -864.138835 where: bonds (distance) C4'-P energy: -151.699 bonds (distance) P-C4' energy: -158.421 flat angles C4'-P-C4' energy: -176.683 flat angles P-C4'-P energy: -122.818 tors. eta vs tors. theta energy: -254.518 Dist. restrs. and SS energy: 51.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -2767.451542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2767.451542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2817.871930 (E_RNA) where: Base-Base interactions energy: -1918.971 where: short stacking energy: -815.479 Base-Backbone interact. energy: -2.025 local terms energy: -896.875023 where: bonds (distance) C4'-P energy: -152.750 bonds (distance) P-C4' energy: -175.098 flat angles C4'-P-C4' energy: -187.875 flat angles P-C4'-P energy: -126.365 tors. eta vs tors. theta energy: -254.786 Dist. restrs. and SS energy: 50.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -2598.878027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2598.878027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2653.497453 (E_RNA) where: Base-Base interactions energy: -1884.560 where: short stacking energy: -759.032 Base-Backbone interact. energy: -0.383 local terms energy: -768.554128 where: bonds (distance) C4'-P energy: -127.036 bonds (distance) P-C4' energy: -141.413 flat angles C4'-P-C4' energy: -154.215 flat angles P-C4'-P energy: -110.146 tors. eta vs tors. theta energy: -235.745 Dist. restrs. and SS energy: 54.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -2542.933808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2542.933808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2588.993143 (E_RNA) where: Base-Base interactions energy: -1794.102 where: short stacking energy: -786.831 Base-Backbone interact. energy: 1.683 local terms energy: -796.573802 where: bonds (distance) C4'-P energy: -145.692 bonds (distance) P-C4' energy: -137.711 flat angles C4'-P-C4' energy: -159.036 flat angles P-C4'-P energy: -110.550 tors. eta vs tors. theta energy: -243.585 Dist. restrs. and SS energy: 46.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -2482.579047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2482.579047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2541.714273 (E_RNA) where: Base-Base interactions energy: -1764.280 where: short stacking energy: -715.765 Base-Backbone interact. energy: -2.402 local terms energy: -775.032144 where: bonds (distance) C4'-P energy: -135.481 bonds (distance) P-C4' energy: -147.199 flat angles C4'-P-C4' energy: -156.073 flat angles P-C4'-P energy: -113.009 tors. eta vs tors. theta energy: -223.270 Dist. restrs. and SS energy: 59.135 (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: 4 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -2196.356818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.356818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.236643 (E_RNA) where: Base-Base interactions energy: -1552.405 where: short stacking energy: -660.585 Base-Backbone interact. energy: 1.222 local terms energy: -701.053807 where: bonds (distance) C4'-P energy: -127.599 bonds (distance) P-C4' energy: -132.526 flat angles C4'-P-C4' energy: -161.459 flat angles P-C4'-P energy: -93.160 tors. eta vs tors. theta energy: -186.310 Dist. restrs. and SS energy: 55.880 (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: 7 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -2067.266417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.266417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.476371 (E_RNA) where: Base-Base interactions energy: -1445.206 where: short stacking energy: -635.385 Base-Backbone interact. energy: -1.234 local terms energy: -669.036338 where: bonds (distance) C4'-P energy: -128.528 bonds (distance) P-C4' energy: -137.433 flat angles C4'-P-C4' energy: -138.817 flat angles P-C4'-P energy: -97.784 tors. eta vs tors. theta energy: -166.474 Dist. restrs. and SS energy: 48.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -2030.443702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.443702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.161415 (E_RNA) where: Base-Base interactions energy: -1415.987 where: short stacking energy: -597.785 Base-Backbone interact. energy: 0.025 local terms energy: -670.199579 where: bonds (distance) C4'-P energy: -118.162 bonds (distance) P-C4' energy: -113.200 flat angles C4'-P-C4' energy: -167.626 flat angles P-C4'-P energy: -88.897 tors. eta vs tors. theta energy: -182.315 Dist. restrs. and SS energy: 55.718 (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: 10 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -1763.644089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.644089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.745467 (E_RNA) where: Base-Base interactions energy: -1251.109 where: short stacking energy: -536.654 Base-Backbone interact. energy: 3.073 local terms energy: -591.708885 where: bonds (distance) C4'-P energy: -133.683 bonds (distance) P-C4' energy: -104.176 flat angles C4'-P-C4' energy: -134.768 flat angles P-C4'-P energy: -81.068 tors. eta vs tors. theta energy: -138.014 Dist. restrs. and SS energy: 76.101 (S_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: 181 Temperature: 0.900000 Total energy: -2946.381000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2946.381000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2996.391858 (E_RNA) where: Base-Base interactions energy: -2079.871 where: short stacking energy: -869.658 Base-Backbone interact. energy: -5.777 local terms energy: -910.744324 where: bonds (distance) C4'-P energy: -163.906 bonds (distance) P-C4' energy: -158.808 flat angles C4'-P-C4' energy: -187.322 flat angles P-C4'-P energy: -123.102 tors. eta vs tors. theta energy: -277.607 Dist. restrs. and SS energy: 50.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -2849.453725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2849.453725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2904.260565 (E_RNA) where: Base-Base interactions energy: -2022.360 where: short stacking energy: -850.361 Base-Backbone interact. energy: -3.174 local terms energy: -878.726670 where: bonds (distance) C4'-P energy: -155.341 bonds (distance) P-C4' energy: -148.314 flat angles C4'-P-C4' energy: -186.693 flat angles P-C4'-P energy: -127.277 tors. eta vs tors. theta energy: -261.102 Dist. restrs. and SS energy: 54.807 (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: 5 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -2778.054502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2778.054502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2824.391115 (E_RNA) where: Base-Base interactions energy: -1959.489 where: short stacking energy: -815.012 Base-Backbone interact. energy: 0.257 local terms energy: -865.158588 where: bonds (distance) C4'-P energy: -151.642 bonds (distance) P-C4' energy: -153.099 flat angles C4'-P-C4' energy: -191.939 flat angles P-C4'-P energy: -126.283 tors. eta vs tors. theta energy: -242.196 Dist. restrs. and SS energy: 46.337 (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: 6 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -2620.387437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2620.387437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2671.937184 (E_RNA) where: Base-Base interactions energy: -1833.830 where: short stacking energy: -744.277 Base-Backbone interact. energy: -1.235 local terms energy: -836.872673 where: bonds (distance) C4'-P energy: -147.845 bonds (distance) P-C4' energy: -162.928 flat angles C4'-P-C4' energy: -179.643 flat angles P-C4'-P energy: -103.291 tors. eta vs tors. theta energy: -243.165 Dist. restrs. and SS energy: 51.550 (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: 2 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -2515.328191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2515.328191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2556.866432 (E_RNA) where: Base-Base interactions energy: -1773.211 where: short stacking energy: -764.186 Base-Backbone interact. energy: -2.381 local terms energy: -781.273902 where: bonds (distance) C4'-P energy: -137.326 bonds (distance) P-C4' energy: -132.578 flat angles C4'-P-C4' energy: -154.999 flat angles P-C4'-P energy: -122.304 tors. eta vs tors. theta energy: -234.068 Dist. restrs. and SS energy: 41.538 (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: 8 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -2431.131948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2431.131948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2481.758532 (E_RNA) where: Base-Base interactions energy: -1735.792 where: short stacking energy: -716.201 Base-Backbone interact. energy: -0.048 local terms energy: -745.917777 where: bonds (distance) C4'-P energy: -114.780 bonds (distance) P-C4' energy: -139.610 flat angles C4'-P-C4' energy: -168.640 flat angles P-C4'-P energy: -102.635 tors. eta vs tors. theta energy: -220.253 Dist. restrs. and SS energy: 50.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -2192.083601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.083601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.855339 (E_RNA) where: Base-Base interactions energy: -1524.662 where: short stacking energy: -645.081 Base-Backbone interact. energy: 1.065 local terms energy: -714.258903 where: bonds (distance) C4'-P energy: -128.739 bonds (distance) P-C4' energy: -142.272 flat angles C4'-P-C4' energy: -149.469 flat angles P-C4'-P energy: -94.577 tors. eta vs tors. theta energy: -199.201 Dist. restrs. and SS energy: 45.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -2080.348507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.348507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.573795 (E_RNA) where: Base-Base interactions energy: -1447.890 where: short stacking energy: -608.831 Base-Backbone interact. energy: -2.425 local terms energy: -681.259185 where: bonds (distance) C4'-P energy: -119.941 bonds (distance) P-C4' energy: -130.636 flat angles C4'-P-C4' energy: -152.980 flat angles P-C4'-P energy: -83.407 tors. eta vs tors. theta energy: -194.295 Dist. restrs. and SS energy: 51.225 (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: 9 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -2030.785965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.785965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.857560 (E_RNA) where: Base-Base interactions energy: -1445.069 where: short stacking energy: -612.717 Base-Backbone interact. energy: 4.256 local terms energy: -644.044121 where: bonds (distance) C4'-P energy: -142.098 bonds (distance) P-C4' energy: -117.091 flat angles C4'-P-C4' energy: -142.294 flat angles P-C4'-P energy: -61.948 tors. eta vs tors. theta energy: -180.613 Dist. restrs. and SS energy: 54.072 (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: 181 Temperature: 1.350000 Total energy: -1892.610809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.610809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.008168 (E_RNA) where: Base-Base interactions energy: -1348.507 where: short stacking energy: -570.230 Base-Backbone interact. energy: -1.610 local terms energy: -600.891616 where: bonds (distance) C4'-P energy: -105.333 bonds (distance) P-C4' energy: -109.953 flat angles C4'-P-C4' energy: -153.807 flat angles P-C4'-P energy: -82.573 tors. eta vs tors. theta energy: -149.226 Dist. restrs. and SS energy: 58.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -2971.732411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2971.732411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3016.946341 (E_RNA) where: Base-Base interactions energy: -2094.029 where: short stacking energy: -878.800 Base-Backbone interact. energy: -1.792 local terms energy: -921.125001 where: bonds (distance) C4'-P energy: -168.624 bonds (distance) P-C4' energy: -148.823 flat angles C4'-P-C4' energy: -191.469 flat angles P-C4'-P energy: -138.204 tors. eta vs tors. theta energy: -274.005 Dist. restrs. and SS energy: 45.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -2865.670408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2865.670408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2922.510760 (E_RNA) where: Base-Base interactions energy: -2044.380 where: short stacking energy: -843.623 Base-Backbone interact. energy: -1.140 local terms energy: -876.991469 where: bonds (distance) C4'-P energy: -142.707 bonds (distance) P-C4' energy: -157.719 flat angles C4'-P-C4' energy: -185.889 flat angles P-C4'-P energy: -125.151 tors. eta vs tors. theta energy: -265.525 Dist. restrs. and SS energy: 56.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -2771.216492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2771.216492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2817.601600 (E_RNA) where: Base-Base interactions energy: -1953.412 where: short stacking energy: -814.989 Base-Backbone interact. energy: -3.525 local terms energy: -860.664615 where: bonds (distance) C4'-P energy: -161.257 bonds (distance) P-C4' energy: -154.442 flat angles C4'-P-C4' energy: -182.781 flat angles P-C4'-P energy: -116.046 tors. eta vs tors. theta energy: -246.138 Dist. restrs. and SS energy: 46.385 (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: 6 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -2559.391768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2559.391768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2608.950344 (E_RNA) where: Base-Base interactions energy: -1786.906 where: short stacking energy: -730.523 Base-Backbone interact. energy: -0.506 local terms energy: -821.538633 where: bonds (distance) C4'-P energy: -138.687 bonds (distance) P-C4' energy: -158.225 flat angles C4'-P-C4' energy: -179.015 flat angles P-C4'-P energy: -115.267 tors. eta vs tors. theta energy: -230.345 Dist. restrs. and SS energy: 49.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -2477.322234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2477.322234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2523.618580 (E_RNA) where: Base-Base interactions energy: -1727.874 where: short stacking energy: -775.114 Base-Backbone interact. energy: -0.940 local terms energy: -794.804761 where: bonds (distance) C4'-P energy: -142.517 bonds (distance) P-C4' energy: -136.146 flat angles C4'-P-C4' energy: -170.367 flat angles P-C4'-P energy: -112.516 tors. eta vs tors. theta energy: -233.258 Dist. restrs. and SS energy: 46.296 (S_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: 182 Temperature: 1.150000 Total energy: -2483.297585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2483.297585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2533.033544 (E_RNA) where: Base-Base interactions energy: -1755.750 where: short stacking energy: -759.049 Base-Backbone interact. energy: -2.618 local terms energy: -774.665286 where: bonds (distance) C4'-P energy: -121.704 bonds (distance) P-C4' energy: -151.058 flat angles C4'-P-C4' energy: -167.039 flat angles P-C4'-P energy: -109.779 tors. eta vs tors. theta energy: -225.086 Dist. restrs. and SS energy: 49.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -2215.420092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.420092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.720571 (E_RNA) where: Base-Base interactions energy: -1571.403 where: short stacking energy: -659.063 Base-Backbone interact. energy: 2.629 local terms energy: -708.945789 where: bonds (distance) C4'-P energy: -120.573 bonds (distance) P-C4' energy: -134.662 flat angles C4'-P-C4' energy: -162.284 flat angles P-C4'-P energy: -90.424 tors. eta vs tors. theta energy: -201.004 Dist. restrs. and SS energy: 62.300 (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: 7 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -2143.266936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.266936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.402168 (E_RNA) where: Base-Base interactions energy: -1522.644 where: short stacking energy: -646.088 Base-Backbone interact. energy: 4.160 local terms energy: -685.918679 where: bonds (distance) C4'-P energy: -136.375 bonds (distance) P-C4' energy: -129.565 flat angles C4'-P-C4' energy: -149.558 flat angles P-C4'-P energy: -95.737 tors. eta vs tors. theta energy: -174.684 Dist. restrs. and SS energy: 61.135 (S_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: 182 Temperature: 1.300000 Total energy: -2044.737230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.737230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.423396 (E_RNA) where: Base-Base interactions energy: -1424.659 where: short stacking energy: -592.833 Base-Backbone interact. energy: -3.390 local terms energy: -677.373802 where: bonds (distance) C4'-P energy: -112.350 bonds (distance) P-C4' energy: -129.266 flat angles C4'-P-C4' energy: -150.930 flat angles P-C4'-P energy: -96.949 tors. eta vs tors. theta energy: -187.879 Dist. restrs. and SS energy: 60.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -1811.492688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.492688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.234238 (E_RNA) where: Base-Base interactions energy: -1287.392 where: short stacking energy: -506.153 Base-Backbone interact. energy: -2.646 local terms energy: -577.196176 where: bonds (distance) C4'-P energy: -125.630 bonds (distance) P-C4' energy: -134.140 flat angles C4'-P-C4' energy: -105.186 flat angles P-C4'-P energy: -67.202 tors. eta vs tors. theta energy: -145.038 Dist. restrs. and SS energy: 55.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -2964.791801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2964.791801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3016.667848 (E_RNA) where: Base-Base interactions energy: -2084.808 where: short stacking energy: -884.257 Base-Backbone interact. energy: -3.773 local terms energy: -928.087230 where: bonds (distance) C4'-P energy: -159.005 bonds (distance) P-C4' energy: -167.782 flat angles C4'-P-C4' energy: -195.477 flat angles P-C4'-P energy: -132.683 tors. eta vs tors. theta energy: -273.140 Dist. restrs. and SS energy: 51.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -2829.835997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2829.835997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2879.600066 (E_RNA) where: Base-Base interactions energy: -1981.539 where: short stacking energy: -846.334 Base-Backbone interact. energy: 1.071 local terms energy: -899.131666 where: bonds (distance) C4'-P energy: -162.681 bonds (distance) P-C4' energy: -166.666 flat angles C4'-P-C4' energy: -183.025 flat angles P-C4'-P energy: -124.832 tors. eta vs tors. theta energy: -261.928 Dist. restrs. and SS energy: 49.764 (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: 5 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -2760.499999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2760.499999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2802.386219 (E_RNA) where: Base-Base interactions energy: -1949.917 where: short stacking energy: -823.064 Base-Backbone interact. energy: -2.115 local terms energy: -850.353819 where: bonds (distance) C4'-P energy: -132.029 bonds (distance) P-C4' energy: -143.832 flat angles C4'-P-C4' energy: -188.803 flat angles P-C4'-P energy: -127.894 tors. eta vs tors. theta energy: -257.795 Dist. restrs. and SS energy: 41.886 (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: 6 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -2601.058261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2601.058261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2650.260316 (E_RNA) where: Base-Base interactions energy: -1827.723 where: short stacking energy: -748.030 Base-Backbone interact. energy: -0.862 local terms energy: -821.675106 where: bonds (distance) C4'-P energy: -140.821 bonds (distance) P-C4' energy: -156.965 flat angles C4'-P-C4' energy: -172.325 flat angles P-C4'-P energy: -121.443 tors. eta vs tors. theta energy: -230.122 Dist. restrs. and SS energy: 49.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -2476.669760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2476.669760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2524.463483 (E_RNA) where: Base-Base interactions energy: -1755.596 where: short stacking energy: -752.008 Base-Backbone interact. energy: -2.393 local terms energy: -766.474733 where: bonds (distance) C4'-P energy: -142.515 bonds (distance) P-C4' energy: -119.998 flat angles C4'-P-C4' energy: -171.168 flat angles P-C4'-P energy: -110.533 tors. eta vs tors. theta energy: -222.261 Dist. restrs. and SS energy: 47.794 (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: 8 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -2482.071353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2482.071353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2533.841563 (E_RNA) where: Base-Base interactions energy: -1751.493 where: short stacking energy: -712.151 Base-Backbone interact. energy: -0.390 local terms energy: -781.959238 where: bonds (distance) C4'-P energy: -127.225 bonds (distance) P-C4' energy: -156.634 flat angles C4'-P-C4' energy: -174.283 flat angles P-C4'-P energy: -115.465 tors. eta vs tors. theta energy: -208.353 Dist. restrs. and SS energy: 51.770 (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: 4 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -2162.370079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.370079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.763284 (E_RNA) where: Base-Base interactions energy: -1507.513 where: short stacking energy: -643.579 Base-Backbone interact. energy: 0.003 local terms energy: -704.252836 where: bonds (distance) C4'-P energy: -137.147 bonds (distance) P-C4' energy: -137.242 flat angles C4'-P-C4' energy: -160.469 flat angles P-C4'-P energy: -85.310 tors. eta vs tors. theta energy: -184.085 Dist. restrs. and SS energy: 49.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -2147.271822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.271822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.727197 (E_RNA) where: Base-Base interactions energy: -1509.060 where: short stacking energy: -648.522 Base-Backbone interact. energy: -2.051 local terms energy: -692.615807 where: bonds (distance) C4'-P energy: -131.719 bonds (distance) P-C4' energy: -122.852 flat angles C4'-P-C4' energy: -148.324 flat angles P-C4'-P energy: -101.665 tors. eta vs tors. theta energy: -188.056 Dist. restrs. and SS energy: 56.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -2010.816741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.816741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.839958 (E_RNA) where: Base-Base interactions energy: -1453.361 where: short stacking energy: -602.515 Base-Backbone interact. energy: -2.547 local terms energy: -615.931794 where: bonds (distance) C4'-P energy: -120.005 bonds (distance) P-C4' energy: -121.145 flat angles C4'-P-C4' energy: -118.436 flat angles P-C4'-P energy: -75.235 tors. eta vs tors. theta energy: -181.111 Dist. restrs. and SS energy: 61.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -1816.110052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.110052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.929160 (E_RNA) where: Base-Base interactions energy: -1280.959 where: short stacking energy: -522.359 Base-Backbone interact. energy: -3.545 local terms energy: -599.425072 where: bonds (distance) C4'-P energy: -121.643 bonds (distance) P-C4' energy: -141.019 flat angles C4'-P-C4' energy: -128.288 flat angles P-C4'-P energy: -59.839 tors. eta vs tors. theta energy: -148.635 Dist. restrs. and SS energy: 67.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -2955.845568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2955.845568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3007.023922 (E_RNA) where: Base-Base interactions energy: -2115.968 where: short stacking energy: -863.262 Base-Backbone interact. energy: -0.985 local terms energy: -890.071113 where: bonds (distance) C4'-P energy: -142.396 bonds (distance) P-C4' energy: -161.408 flat angles C4'-P-C4' energy: -187.507 flat angles P-C4'-P energy: -129.643 tors. eta vs tors. theta energy: -269.117 Dist. restrs. and SS energy: 51.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -2871.556192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2871.556192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2921.230654 (E_RNA) where: Base-Base interactions energy: -2048.709 where: short stacking energy: -879.152 Base-Backbone interact. energy: 0.866 local terms energy: -873.387329 where: bonds (distance) C4'-P energy: -157.582 bonds (distance) P-C4' energy: -150.129 flat angles C4'-P-C4' energy: -175.490 flat angles P-C4'-P energy: -122.030 tors. eta vs tors. theta energy: -268.156 Dist. restrs. and SS energy: 49.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -2752.604216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2752.604216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2802.652084 (E_RNA) where: Base-Base interactions energy: -1973.946 where: short stacking energy: -831.070 Base-Backbone interact. energy: -0.500 local terms energy: -828.206496 where: bonds (distance) C4'-P energy: -143.082 bonds (distance) P-C4' energy: -161.902 flat angles C4'-P-C4' energy: -164.849 flat angles P-C4'-P energy: -104.307 tors. eta vs tors. theta energy: -254.065 Dist. restrs. and SS energy: 50.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -2600.178964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2600.178964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2655.478252 (E_RNA) where: Base-Base interactions energy: -1859.401 where: short stacking energy: -749.445 Base-Backbone interact. energy: -3.338 local terms energy: -792.739101 where: bonds (distance) C4'-P energy: -143.441 bonds (distance) P-C4' energy: -160.462 flat angles C4'-P-C4' energy: -158.389 flat angles P-C4'-P energy: -104.482 tors. eta vs tors. theta energy: -225.965 Dist. restrs. and SS energy: 55.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -2555.263615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2555.263615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2606.293889 (E_RNA) where: Base-Base interactions energy: -1828.206 where: short stacking energy: -746.895 Base-Backbone interact. energy: -2.368 local terms energy: -775.719747 where: bonds (distance) C4'-P energy: -128.989 bonds (distance) P-C4' energy: -136.740 flat angles C4'-P-C4' energy: -184.587 flat angles P-C4'-P energy: -104.965 tors. eta vs tors. theta energy: -220.439 Dist. restrs. and SS energy: 51.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -2456.112407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.112407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2503.290350 (E_RNA) where: Base-Base interactions energy: -1712.733 where: short stacking energy: -744.120 Base-Backbone interact. energy: -2.272 local terms energy: -788.285309 where: bonds (distance) C4'-P energy: -136.296 bonds (distance) P-C4' energy: -139.232 flat angles C4'-P-C4' energy: -175.712 flat angles P-C4'-P energy: -106.731 tors. eta vs tors. theta energy: -230.314 Dist. restrs. and SS energy: 47.178 (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: 184 Temperature: 1.200000 Total energy: -2226.904033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.904033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.617399 (E_RNA) where: Base-Base interactions energy: -1560.388 where: short stacking energy: -660.622 Base-Backbone interact. energy: -1.995 local terms energy: -724.234403 where: bonds (distance) C4'-P energy: -146.871 bonds (distance) P-C4' energy: -141.888 flat angles C4'-P-C4' energy: -150.611 flat angles P-C4'-P energy: -93.155 tors. eta vs tors. theta energy: -191.709 Dist. restrs. and SS energy: 59.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -2116.694467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.694467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.400075 (E_RNA) where: Base-Base interactions energy: -1501.490 where: short stacking energy: -619.232 Base-Backbone interact. energy: -0.854 local terms energy: -678.055734 where: bonds (distance) C4'-P energy: -131.819 bonds (distance) P-C4' energy: -126.066 flat angles C4'-P-C4' energy: -158.463 flat angles P-C4'-P energy: -83.085 tors. eta vs tors. theta energy: -178.623 Dist. restrs. and SS energy: 63.706 (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: 9 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -2022.831972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.831972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.590110 (E_RNA) where: Base-Base interactions energy: -1404.212 where: short stacking energy: -599.057 Base-Backbone interact. energy: -1.835 local terms energy: -675.542917 where: bonds (distance) C4'-P energy: -136.945 bonds (distance) P-C4' energy: -145.109 flat angles C4'-P-C4' energy: -141.515 flat angles P-C4'-P energy: -88.853 tors. eta vs tors. theta energy: -163.122 Dist. restrs. and SS energy: 58.758 (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: 184 Temperature: 1.350000 Total energy: -1768.127811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.127811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.764641 (E_RNA) where: Base-Base interactions energy: -1194.822 where: short stacking energy: -500.930 Base-Backbone interact. energy: 0.511 local terms energy: -630.453241 where: bonds (distance) C4'-P energy: -125.329 bonds (distance) P-C4' energy: -118.148 flat angles C4'-P-C4' energy: -149.200 flat angles P-C4'-P energy: -97.588 tors. eta vs tors. theta energy: -140.188 Dist. restrs. and SS energy: 56.637 (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: 3 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -2965.888683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2965.888683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3011.332901 (E_RNA) where: Base-Base interactions energy: -2084.673 where: short stacking energy: -880.616 Base-Backbone interact. energy: -3.428 local terms energy: -923.231925 where: bonds (distance) C4'-P energy: -157.757 bonds (distance) P-C4' energy: -166.783 flat angles C4'-P-C4' energy: -188.687 flat angles P-C4'-P energy: -135.925 tors. eta vs tors. theta energy: -274.080 Dist. restrs. and SS energy: 45.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -2877.088033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2877.088033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2924.974290 (E_RNA) where: Base-Base interactions energy: -2046.845 where: short stacking energy: -879.673 Base-Backbone interact. energy: 0.230 local terms energy: -878.358976 where: bonds (distance) C4'-P energy: -148.636 bonds (distance) P-C4' energy: -155.312 flat angles C4'-P-C4' energy: -182.038 flat angles P-C4'-P energy: -121.607 tors. eta vs tors. theta energy: -270.766 Dist. restrs. and SS energy: 47.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -2819.166790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2819.166790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2864.026022 (E_RNA) where: Base-Base interactions energy: -1992.844 where: short stacking energy: -847.925 Base-Backbone interact. energy: -1.991 local terms energy: -869.190972 where: bonds (distance) C4'-P energy: -142.638 bonds (distance) P-C4' energy: -152.621 flat angles C4'-P-C4' energy: -178.896 flat angles P-C4'-P energy: -125.346 tors. eta vs tors. theta energy: -269.690 Dist. restrs. and SS energy: 44.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -2615.759172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2615.759172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2675.892007 (E_RNA) where: Base-Base interactions energy: -1868.935 where: short stacking energy: -768.958 Base-Backbone interact. energy: 3.071 local terms energy: -810.027842 where: bonds (distance) C4'-P energy: -147.116 bonds (distance) P-C4' energy: -151.307 flat angles C4'-P-C4' energy: -160.596 flat angles P-C4'-P energy: -123.699 tors. eta vs tors. theta energy: -227.310 Dist. restrs. and SS energy: 60.133 (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: 185 Temperature: 1.100000 Total energy: -2516.492754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2516.492754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2563.100843 (E_RNA) where: Base-Base interactions energy: -1802.811 where: short stacking energy: -736.347 Base-Backbone interact. energy: -0.997 local terms energy: -759.293114 where: bonds (distance) C4'-P energy: -142.554 bonds (distance) P-C4' energy: -122.402 flat angles C4'-P-C4' energy: -159.226 flat angles P-C4'-P energy: -96.751 tors. eta vs tors. theta energy: -238.361 Dist. restrs. and SS energy: 46.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -2400.635472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2400.635472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2445.254775 (E_RNA) where: Base-Base interactions energy: -1683.631 where: short stacking energy: -718.887 Base-Backbone interact. energy: 2.349 local terms energy: -763.972609 where: bonds (distance) C4'-P energy: -136.249 bonds (distance) P-C4' energy: -140.056 flat angles C4'-P-C4' energy: -168.418 flat angles P-C4'-P energy: -107.379 tors. eta vs tors. theta energy: -211.870 Dist. restrs. and SS energy: 44.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -2190.766158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.766158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.995968 (E_RNA) where: Base-Base interactions energy: -1553.855 where: short stacking energy: -660.074 Base-Backbone interact. energy: -1.812 local terms energy: -685.328972 where: bonds (distance) C4'-P energy: -123.187 bonds (distance) P-C4' energy: -128.439 flat angles C4'-P-C4' energy: -156.919 flat angles P-C4'-P energy: -88.854 tors. eta vs tors. theta energy: -187.930 Dist. restrs. and SS energy: 50.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -2093.622131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.622131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.911944 (E_RNA) where: Base-Base interactions energy: -1465.571 where: short stacking energy: -617.727 Base-Backbone interact. energy: -2.329 local terms energy: -686.011783 where: bonds (distance) C4'-P energy: -138.219 bonds (distance) P-C4' energy: -129.931 flat angles C4'-P-C4' energy: -143.354 flat angles P-C4'-P energy: -90.037 tors. eta vs tors. theta energy: -184.472 Dist. restrs. and SS energy: 60.290 (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: 9 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -1985.603288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.603288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.945134 (E_RNA) where: Base-Base interactions energy: -1435.531 where: short stacking energy: -605.847 Base-Backbone interact. energy: -2.664 local terms energy: -604.749555 where: bonds (distance) C4'-P energy: -110.412 bonds (distance) P-C4' energy: -127.893 flat angles C4'-P-C4' energy: -133.392 flat angles P-C4'-P energy: -72.275 tors. eta vs tors. theta energy: -160.778 Dist. restrs. and SS energy: 57.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -1715.966477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.966477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1793.582377 (E_RNA) where: Base-Base interactions energy: -1230.422 where: short stacking energy: -517.661 Base-Backbone interact. energy: 11.039 local terms energy: -574.200069 where: bonds (distance) C4'-P energy: -116.578 bonds (distance) P-C4' energy: -118.032 flat angles C4'-P-C4' energy: -145.087 flat angles P-C4'-P energy: -71.881 tors. eta vs tors. theta energy: -122.622 Dist. restrs. and SS energy: 77.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -2994.141141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2994.141141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3045.234239 (E_RNA) where: Base-Base interactions energy: -2111.118 where: short stacking energy: -880.670 Base-Backbone interact. energy: -4.130 local terms energy: -929.986863 where: bonds (distance) C4'-P energy: -159.327 bonds (distance) P-C4' energy: -171.886 flat angles C4'-P-C4' energy: -197.124 flat angles P-C4'-P energy: -125.194 tors. eta vs tors. theta energy: -276.456 Dist. restrs. and SS energy: 51.093 (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: 1 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -2860.528710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2860.528710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2905.063077 (E_RNA) where: Base-Base interactions energy: -2014.791 where: short stacking energy: -856.550 Base-Backbone interact. energy: -2.431 local terms energy: -887.841003 where: bonds (distance) C4'-P energy: -149.814 bonds (distance) P-C4' energy: -159.060 flat angles C4'-P-C4' energy: -178.668 flat angles P-C4'-P energy: -134.969 tors. eta vs tors. theta energy: -265.330 Dist. restrs. and SS energy: 44.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -2776.829441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2776.829441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2825.946357 (E_RNA) where: Base-Base interactions energy: -1952.476 where: short stacking energy: -821.902 Base-Backbone interact. energy: -2.535 local terms energy: -870.935466 where: bonds (distance) C4'-P energy: -146.886 bonds (distance) P-C4' energy: -159.971 flat angles C4'-P-C4' energy: -175.175 flat angles P-C4'-P energy: -127.678 tors. eta vs tors. theta energy: -261.225 Dist. restrs. and SS energy: 49.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -2621.844357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2621.844357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2678.463200 (E_RNA) where: Base-Base interactions energy: -1857.340 where: short stacking energy: -795.949 Base-Backbone interact. energy: -0.337 local terms energy: -820.786096 where: bonds (distance) C4'-P energy: -140.330 bonds (distance) P-C4' energy: -161.381 flat angles C4'-P-C4' energy: -180.542 flat angles P-C4'-P energy: -106.922 tors. eta vs tors. theta energy: -231.610 Dist. restrs. and SS energy: 56.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -2541.042302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2541.042302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2588.312849 (E_RNA) where: Base-Base interactions energy: -1790.595 where: short stacking energy: -751.947 Base-Backbone interact. energy: -0.195 local terms energy: -797.523554 where: bonds (distance) C4'-P energy: -134.226 bonds (distance) P-C4' energy: -160.159 flat angles C4'-P-C4' energy: -154.421 flat angles P-C4'-P energy: -100.875 tors. eta vs tors. theta energy: -247.842 Dist. restrs. and SS energy: 47.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -2420.768243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.768243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2467.162420 (E_RNA) where: Base-Base interactions energy: -1669.838 where: short stacking energy: -710.313 Base-Backbone interact. energy: -0.853 local terms energy: -796.471823 where: bonds (distance) C4'-P energy: -134.287 bonds (distance) P-C4' energy: -156.523 flat angles C4'-P-C4' energy: -159.565 flat angles P-C4'-P energy: -116.241 tors. eta vs tors. theta energy: -229.855 Dist. restrs. and SS energy: 46.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -2211.090283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.090283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.566916 (E_RNA) where: Base-Base interactions energy: -1567.748 where: short stacking energy: -665.066 Base-Backbone interact. energy: -3.627 local terms energy: -694.192499 where: bonds (distance) C4'-P energy: -125.541 bonds (distance) P-C4' energy: -127.882 flat angles C4'-P-C4' energy: -154.281 flat angles P-C4'-P energy: -84.222 tors. eta vs tors. theta energy: -202.266 Dist. restrs. and SS energy: 54.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -2126.116591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.116591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.163076 (E_RNA) where: Base-Base interactions energy: -1453.910 where: short stacking energy: -608.025 Base-Backbone interact. energy: -3.210 local terms energy: -731.042984 where: bonds (distance) C4'-P energy: -137.437 bonds (distance) P-C4' energy: -134.987 flat angles C4'-P-C4' energy: -165.598 flat angles P-C4'-P energy: -103.856 tors. eta vs tors. theta energy: -189.165 Dist. restrs. and SS energy: 62.046 (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: 9 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -2011.748927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.748927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.980762 (E_RNA) where: Base-Base interactions energy: -1417.344 where: short stacking energy: -592.906 Base-Backbone interact. energy: 1.496 local terms energy: -662.132423 where: bonds (distance) C4'-P energy: -116.584 bonds (distance) P-C4' energy: -134.141 flat angles C4'-P-C4' energy: -129.669 flat angles P-C4'-P energy: -107.601 tors. eta vs tors. theta energy: -174.137 Dist. restrs. and SS energy: 66.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -1827.557266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.557266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.647467 (E_RNA) where: Base-Base interactions energy: -1281.849 where: short stacking energy: -528.782 Base-Backbone interact. energy: 3.821 local terms energy: -609.619593 where: bonds (distance) C4'-P energy: -120.306 bonds (distance) P-C4' energy: -121.656 flat angles C4'-P-C4' energy: -148.016 flat angles P-C4'-P energy: -76.148 tors. eta vs tors. theta energy: -143.494 Dist. restrs. and SS energy: 60.090 (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: 187 Temperature: 0.900000 Total energy: -2948.806696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2948.806696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2997.269096 (E_RNA) where: Base-Base interactions energy: -2105.062 where: short stacking energy: -869.410 Base-Backbone interact. energy: -5.745 local terms energy: -886.461811 where: bonds (distance) C4'-P energy: -149.937 bonds (distance) P-C4' energy: -158.607 flat angles C4'-P-C4' energy: -187.651 flat angles P-C4'-P energy: -122.310 tors. eta vs tors. theta energy: -267.957 Dist. restrs. and SS energy: 48.462 (S_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: 187 Temperature: 0.950000 Total energy: -2852.024263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2852.024263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2905.432700 (E_RNA) where: Base-Base interactions energy: -2009.690 where: short stacking energy: -868.742 Base-Backbone interact. energy: -1.671 local terms energy: -894.072006 where: bonds (distance) C4'-P energy: -152.152 bonds (distance) P-C4' energy: -163.590 flat angles C4'-P-C4' energy: -185.924 flat angles P-C4'-P energy: -128.593 tors. eta vs tors. theta energy: -263.814 Dist. restrs. and SS energy: 53.408 (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: 1 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -2827.957005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2827.957005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2871.800525 (E_RNA) where: Base-Base interactions energy: -1998.973 where: short stacking energy: -856.342 Base-Backbone interact. energy: -2.599 local terms energy: -870.228296 where: bonds (distance) C4'-P energy: -158.625 bonds (distance) P-C4' energy: -150.708 flat angles C4'-P-C4' energy: -176.391 flat angles P-C4'-P energy: -120.213 tors. eta vs tors. theta energy: -264.291 Dist. restrs. and SS energy: 43.844 (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: 6 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -2655.740637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2655.740637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2709.638319 (E_RNA) where: Base-Base interactions energy: -1885.261 where: short stacking energy: -801.237 Base-Backbone interact. energy: -4.914 local terms energy: -819.463148 where: bonds (distance) C4'-P energy: -165.633 bonds (distance) P-C4' energy: -152.783 flat angles C4'-P-C4' energy: -176.380 flat angles P-C4'-P energy: -100.393 tors. eta vs tors. theta energy: -224.274 Dist. restrs. and SS energy: 53.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -2517.674368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2517.674368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2570.893001 (E_RNA) where: Base-Base interactions energy: -1797.025 where: short stacking energy: -727.230 Base-Backbone interact. energy: -0.454 local terms energy: -773.413826 where: bonds (distance) C4'-P energy: -130.170 bonds (distance) P-C4' energy: -139.720 flat angles C4'-P-C4' energy: -157.375 flat angles P-C4'-P energy: -111.281 tors. eta vs tors. theta energy: -234.868 Dist. restrs. and SS energy: 53.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -2415.643881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2415.643881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2462.663193 (E_RNA) where: Base-Base interactions energy: -1702.944 where: short stacking energy: -740.807 Base-Backbone interact. energy: 0.381 local terms energy: -760.099912 where: bonds (distance) C4'-P energy: -131.015 bonds (distance) P-C4' energy: -135.530 flat angles C4'-P-C4' energy: -150.171 flat angles P-C4'-P energy: -120.057 tors. eta vs tors. theta energy: -223.326 Dist. restrs. and SS energy: 47.019 (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: 187 Temperature: 1.200000 Total energy: -2235.432604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.432604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.458956 (E_RNA) where: Base-Base interactions energy: -1574.126 where: short stacking energy: -671.879 Base-Backbone interact. energy: 3.181 local terms energy: -723.514772 where: bonds (distance) C4'-P energy: -124.415 bonds (distance) P-C4' energy: -135.634 flat angles C4'-P-C4' energy: -155.772 flat angles P-C4'-P energy: -98.725 tors. eta vs tors. theta energy: -208.968 Dist. restrs. and SS energy: 59.026 (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: 4 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -2132.939040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.939040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.944386 (E_RNA) where: Base-Base interactions energy: -1531.974 where: short stacking energy: -636.629 Base-Backbone interact. energy: -3.911 local terms energy: -651.059258 where: bonds (distance) C4'-P energy: -102.749 bonds (distance) P-C4' energy: -129.077 flat angles C4'-P-C4' energy: -141.348 flat angles P-C4'-P energy: -85.928 tors. eta vs tors. theta energy: -191.957 Dist. restrs. and SS energy: 54.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -2087.878156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.878156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.679828 (E_RNA) where: Base-Base interactions energy: -1483.985 where: short stacking energy: -623.850 Base-Backbone interact. energy: 0.857 local terms energy: -662.551773 where: bonds (distance) C4'-P energy: -108.770 bonds (distance) P-C4' energy: -131.748 flat angles C4'-P-C4' energy: -123.833 flat angles P-C4'-P energy: -114.854 tors. eta vs tors. theta energy: -183.346 Dist. restrs. and SS energy: 57.802 (S_DIST_RNA) chem. 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: -1861.184563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.184563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.359517 (E_RNA) where: Base-Base interactions energy: -1287.025 where: short stacking energy: -540.523 Base-Backbone interact. energy: -2.153 local terms energy: -622.181286 where: bonds (distance) C4'-P energy: -121.816 bonds (distance) P-C4' energy: -126.689 flat angles C4'-P-C4' energy: -141.922 flat angles P-C4'-P energy: -90.025 tors. eta vs tors. theta energy: -141.729 Dist. restrs. and SS energy: 50.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -2970.549828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2970.549828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3022.456681 (E_RNA) where: Base-Base interactions energy: -2092.444 where: short stacking energy: -861.043 Base-Backbone interact. energy: -5.376 local terms energy: -924.636583 where: bonds (distance) C4'-P energy: -169.216 bonds (distance) P-C4' energy: -156.117 flat angles C4'-P-C4' energy: -189.301 flat angles P-C4'-P energy: -135.110 tors. eta vs tors. theta energy: -274.892 Dist. restrs. and SS energy: 51.907 (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: 5 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -2811.680172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2811.680172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2860.918207 (E_RNA) where: Base-Base interactions energy: -1982.948 where: short stacking energy: -832.347 Base-Backbone interact. energy: -3.997 local terms energy: -873.973364 where: bonds (distance) C4'-P energy: -143.413 bonds (distance) P-C4' energy: -163.058 flat angles C4'-P-C4' energy: -195.034 flat angles P-C4'-P energy: -111.977 tors. eta vs tors. theta energy: -260.491 Dist. restrs. and SS energy: 49.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -2844.079729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2844.079729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2896.165050 (E_RNA) where: Base-Base interactions energy: -2026.834 where: short stacking energy: -859.327 Base-Backbone interact. energy: -4.777 local terms energy: -864.553795 where: bonds (distance) C4'-P energy: -154.541 bonds (distance) P-C4' energy: -132.032 flat angles C4'-P-C4' energy: -186.441 flat angles P-C4'-P energy: -129.218 tors. eta vs tors. theta energy: -262.322 Dist. restrs. and SS energy: 52.085 (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: 6 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -2613.877221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2613.877221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2665.764336 (E_RNA) where: Base-Base interactions energy: -1843.714 where: short stacking energy: -753.791 Base-Backbone interact. energy: -1.588 local terms energy: -820.461544 where: bonds (distance) C4'-P energy: -162.175 bonds (distance) P-C4' energy: -151.980 flat angles C4'-P-C4' energy: -169.830 flat angles P-C4'-P energy: -113.807 tors. eta vs tors. theta energy: -222.669 Dist. restrs. and SS energy: 51.887 (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: 2 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -2511.280746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2511.280746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2556.830007 (E_RNA) where: Base-Base interactions energy: -1756.071 where: short stacking energy: -779.882 Base-Backbone interact. energy: -3.055 local terms energy: -797.703971 where: bonds (distance) C4'-P energy: -147.173 bonds (distance) P-C4' energy: -147.098 flat angles C4'-P-C4' energy: -166.767 flat angles P-C4'-P energy: -107.596 tors. eta vs tors. theta energy: -229.070 Dist. restrs. and SS energy: 45.549 (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: 8 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -2452.797641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2452.797641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2499.435489 (E_RNA) where: Base-Base interactions energy: -1756.174 where: short stacking energy: -706.953 Base-Backbone interact. energy: -0.404 local terms energy: -742.856656 where: bonds (distance) C4'-P energy: -145.439 bonds (distance) P-C4' energy: -132.217 flat angles C4'-P-C4' energy: -160.945 flat angles P-C4'-P energy: -95.305 tors. eta vs tors. theta energy: -208.951 Dist. restrs. and SS energy: 46.638 (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: 4 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -2226.527134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.527134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2280.641049 (E_RNA) where: Base-Base interactions energy: -1586.151 where: short stacking energy: -643.706 Base-Backbone interact. energy: 0.503 local terms energy: -694.993285 where: bonds (distance) C4'-P energy: -110.005 bonds (distance) P-C4' energy: -139.646 flat angles C4'-P-C4' energy: -152.128 flat angles P-C4'-P energy: -102.156 tors. eta vs tors. theta energy: -191.058 Dist. restrs. and SS energy: 54.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -2122.356796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.356796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.572884 (E_RNA) where: Base-Base interactions energy: -1507.465 where: short stacking energy: -633.255 Base-Backbone interact. energy: 0.541 local terms energy: -670.648944 where: bonds (distance) C4'-P energy: -123.408 bonds (distance) P-C4' energy: -140.206 flat angles C4'-P-C4' energy: -131.193 flat angles P-C4'-P energy: -98.181 tors. eta vs tors. theta energy: -177.661 Dist. restrs. and SS energy: 55.216 (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: 9 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -2059.949531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.949531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.995682 (E_RNA) where: Base-Base interactions energy: -1440.119 where: short stacking energy: -590.300 Base-Backbone interact. energy: -4.023 local terms energy: -664.854503 where: bonds (distance) C4'-P energy: -127.438 bonds (distance) P-C4' energy: -119.802 flat angles C4'-P-C4' energy: -150.099 flat angles P-C4'-P energy: -97.459 tors. eta vs tors. theta energy: -170.057 Dist. restrs. and SS energy: 49.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -1831.970898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.970898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.639036 (E_RNA) where: Base-Base interactions energy: -1310.874 where: short stacking energy: -540.863 Base-Backbone interact. energy: -1.201 local terms energy: -569.563656 where: bonds (distance) C4'-P energy: -99.112 bonds (distance) P-C4' energy: -115.908 flat angles C4'-P-C4' energy: -141.828 flat angles P-C4'-P energy: -70.419 tors. eta vs tors. theta energy: -142.297 Dist. restrs. and SS energy: 49.668 (S_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: 189 Temperature: 0.900000 Total energy: -2964.273299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2964.273299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3014.828140 (E_RNA) where: Base-Base interactions energy: -2126.772 where: short stacking energy: -865.535 Base-Backbone interact. energy: 0.471 local terms energy: -888.527240 where: bonds (distance) C4'-P energy: -148.455 bonds (distance) P-C4' energy: -168.916 flat angles C4'-P-C4' energy: -185.515 flat angles P-C4'-P energy: -126.637 tors. eta vs tors. theta energy: -259.004 Dist. restrs. and SS energy: 50.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -2841.195979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2841.195979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2891.078325 (E_RNA) where: Base-Base interactions energy: -2002.494 where: short stacking energy: -863.449 Base-Backbone interact. energy: -2.368 local terms energy: -886.216180 where: bonds (distance) C4'-P energy: -161.255 bonds (distance) P-C4' energy: -163.249 flat angles C4'-P-C4' energy: -176.880 flat angles P-C4'-P energy: -126.952 tors. eta vs tors. theta energy: -257.879 Dist. restrs. and SS energy: 49.882 (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: 1 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -2801.722552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2801.722552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2841.590808 (E_RNA) where: Base-Base interactions energy: -1967.884 where: short stacking energy: -819.100 Base-Backbone interact. energy: 0.700 local terms energy: -874.406710 where: bonds (distance) C4'-P energy: -159.326 bonds (distance) P-C4' energy: -153.205 flat angles C4'-P-C4' energy: -179.833 flat angles P-C4'-P energy: -124.793 tors. eta vs tors. theta energy: -257.250 Dist. restrs. and SS energy: 39.868 (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: 6 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -2621.468124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2621.468124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2674.763217 (E_RNA) where: Base-Base interactions energy: -1862.282 where: short stacking energy: -731.630 Base-Backbone interact. energy: -0.991 local terms energy: -811.490598 where: bonds (distance) C4'-P energy: -148.736 bonds (distance) P-C4' energy: -162.688 flat angles C4'-P-C4' energy: -170.184 flat angles P-C4'-P energy: -95.765 tors. eta vs tors. theta energy: -234.117 Dist. restrs. and SS energy: 53.295 (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: 2 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -2531.154308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2531.154308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2576.444736 (E_RNA) where: Base-Base interactions energy: -1768.711 where: short stacking energy: -766.425 Base-Backbone interact. energy: -1.683 local terms energy: -806.050170 where: bonds (distance) C4'-P energy: -133.380 bonds (distance) P-C4' energy: -145.296 flat angles C4'-P-C4' energy: -178.735 flat angles P-C4'-P energy: -111.812 tors. eta vs tors. theta energy: -236.827 Dist. restrs. and SS energy: 45.290 (S_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: 189 Temperature: 1.150000 Total energy: -2491.320228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2491.320228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2542.655989 (E_RNA) where: Base-Base interactions energy: -1776.336 where: short stacking energy: -732.680 Base-Backbone interact. energy: -2.304 local terms energy: -764.016250 where: bonds (distance) C4'-P energy: -137.594 bonds (distance) P-C4' energy: -128.230 flat angles C4'-P-C4' energy: -165.567 flat angles P-C4'-P energy: -111.257 tors. eta vs tors. theta energy: -221.368 Dist. restrs. and SS energy: 51.336 (S_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: 189 Temperature: 1.200000 Total energy: -2260.585827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.585827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.276768 (E_RNA) where: Base-Base interactions energy: -1593.591 where: short stacking energy: -684.069 Base-Backbone interact. energy: -1.972 local terms energy: -720.713158 where: bonds (distance) C4'-P energy: -131.070 bonds (distance) P-C4' energy: -140.328 flat angles C4'-P-C4' energy: -151.071 flat angles P-C4'-P energy: -93.243 tors. eta vs tors. theta energy: -205.000 Dist. restrs. and SS energy: 55.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -2087.054503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.054503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.805713 (E_RNA) where: Base-Base interactions energy: -1486.603 where: short stacking energy: -630.022 Base-Backbone interact. energy: -3.859 local terms energy: -660.343696 where: bonds (distance) C4'-P energy: -121.135 bonds (distance) P-C4' energy: -122.866 flat angles C4'-P-C4' energy: -142.122 flat angles P-C4'-P energy: -99.837 tors. eta vs tors. theta energy: -174.384 Dist. restrs. and SS energy: 63.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -2054.926476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.926476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.538399 (E_RNA) where: Base-Base interactions energy: -1435.808 where: short stacking energy: -618.525 Base-Backbone interact. energy: 0.839 local terms energy: -670.569380 where: bonds (distance) C4'-P energy: -109.865 bonds (distance) P-C4' energy: -130.253 flat angles C4'-P-C4' energy: -147.015 flat angles P-C4'-P energy: -96.530 tors. eta vs tors. theta energy: -186.908 Dist. restrs. and SS energy: 50.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -1892.677940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.677940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.970496 (E_RNA) where: Base-Base interactions energy: -1381.905 where: short stacking energy: -588.422 Base-Backbone interact. energy: 0.120 local terms energy: -568.185869 where: bonds (distance) C4'-P energy: -109.235 bonds (distance) P-C4' energy: -88.177 flat angles C4'-P-C4' energy: -148.176 flat angles P-C4'-P energy: -66.013 tors. eta vs tors. theta energy: -156.585 Dist. restrs. and SS energy: 57.293 (S_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: 190 Temperature: 0.900000 Total energy: -2988.155835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2988.155835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3037.963073 (E_RNA) where: Base-Base interactions energy: -2111.564 where: short stacking energy: -901.749 Base-Backbone interact. energy: -4.672 local terms energy: -921.726655 where: bonds (distance) C4'-P energy: -162.451 bonds (distance) P-C4' energy: -157.135 flat angles C4'-P-C4' energy: -199.620 flat angles P-C4'-P energy: -128.713 tors. eta vs tors. theta energy: -273.808 Dist. restrs. and SS energy: 49.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -2829.974284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2829.974284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2876.410624 (E_RNA) where: Base-Base interactions energy: -1978.524 where: short stacking energy: -837.369 Base-Backbone interact. energy: -1.166 local terms energy: -896.720462 where: bonds (distance) C4'-P energy: -150.758 bonds (distance) P-C4' energy: -166.210 flat angles C4'-P-C4' energy: -195.185 flat angles P-C4'-P energy: -126.848 tors. eta vs tors. theta energy: -257.719 Dist. restrs. and SS energy: 46.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -2830.451991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2830.451991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2875.617649 (E_RNA) where: Base-Base interactions energy: -1988.340 where: short stacking energy: -842.405 Base-Backbone interact. energy: -2.360 local terms energy: -884.917915 where: bonds (distance) C4'-P energy: -149.239 bonds (distance) P-C4' energy: -168.192 flat angles C4'-P-C4' energy: -184.118 flat angles P-C4'-P energy: -120.940 tors. eta vs tors. theta energy: -262.429 Dist. restrs. and SS energy: 45.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -2628.659317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2628.659317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2676.575680 (E_RNA) where: Base-Base interactions energy: -1853.821 where: short stacking energy: -785.213 Base-Backbone interact. energy: 0.105 local terms energy: -822.859876 where: bonds (distance) C4'-P energy: -135.284 bonds (distance) P-C4' energy: -160.428 flat angles C4'-P-C4' energy: -170.718 flat angles P-C4'-P energy: -120.119 tors. eta vs tors. theta energy: -236.310 Dist. restrs. and SS energy: 47.916 (S_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: 190 Temperature: 1.100000 Total energy: -2500.432852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2500.432852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2545.945034 (E_RNA) where: Base-Base interactions energy: -1737.757 where: short stacking energy: -752.624 Base-Backbone interact. energy: -3.026 local terms energy: -805.162052 where: bonds (distance) C4'-P energy: -162.050 bonds (distance) P-C4' energy: -127.406 flat angles C4'-P-C4' energy: -174.253 flat angles P-C4'-P energy: -105.552 tors. eta vs tors. theta energy: -235.901 Dist. restrs. and SS energy: 45.512 (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: 8 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -2459.804912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2459.804912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2514.162676 (E_RNA) where: Base-Base interactions energy: -1722.685 where: short stacking energy: -722.585 Base-Backbone interact. energy: 2.255 local terms energy: -793.732856 where: bonds (distance) C4'-P energy: -141.138 bonds (distance) P-C4' energy: -148.580 flat angles C4'-P-C4' energy: -172.392 flat angles P-C4'-P energy: -104.785 tors. eta vs tors. theta energy: -226.839 Dist. restrs. and SS energy: 54.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -2246.054007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.054007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.900382 (E_RNA) where: Base-Base interactions energy: -1565.230 where: short stacking energy: -635.937 Base-Backbone interact. energy: -5.560 local terms energy: -735.110488 where: bonds (distance) C4'-P energy: -148.474 bonds (distance) P-C4' energy: -129.114 flat angles C4'-P-C4' energy: -160.640 flat angles P-C4'-P energy: -104.599 tors. eta vs tors. theta energy: -192.284 Dist. restrs. and SS energy: 59.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -2075.137973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.137973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.342578 (E_RNA) where: Base-Base interactions energy: -1476.208 where: short stacking energy: -589.516 Base-Backbone interact. energy: -3.312 local terms energy: -650.822646 where: bonds (distance) C4'-P energy: -114.657 bonds (distance) P-C4' energy: -126.680 flat angles C4'-P-C4' energy: -145.071 flat angles P-C4'-P energy: -90.288 tors. eta vs tors. theta energy: -174.127 Dist. restrs. and SS energy: 55.205 (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: 9 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -2070.717570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.717570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.315457 (E_RNA) where: Base-Base interactions energy: -1426.488 where: short stacking energy: -606.165 Base-Backbone interact. energy: -1.613 local terms energy: -704.214888 where: bonds (distance) C4'-P energy: -139.448 bonds (distance) P-C4' energy: -124.221 flat angles C4'-P-C4' energy: -145.951 flat angles P-C4'-P energy: -108.021 tors. eta vs tors. theta energy: -186.573 Dist. restrs. and SS energy: 61.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -1840.287226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.287226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.557147 (E_RNA) where: Base-Base interactions energy: -1278.260 where: short stacking energy: -535.709 Base-Backbone interact. energy: -1.953 local terms energy: -624.344197 where: bonds (distance) C4'-P energy: -130.274 bonds (distance) P-C4' energy: -104.956 flat angles C4'-P-C4' energy: -141.415 flat angles P-C4'-P energy: -89.264 tors. eta vs tors. theta energy: -158.436 Dist. restrs. and SS energy: 64.270 (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: 3 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -2949.294218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2949.294218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2998.911806 (E_RNA) where: Base-Base interactions energy: -2096.691 where: short stacking energy: -887.403 Base-Backbone interact. energy: -1.791 local terms energy: -900.429990 where: bonds (distance) C4'-P energy: -153.027 bonds (distance) P-C4' energy: -153.055 flat angles C4'-P-C4' energy: -183.089 flat angles P-C4'-P energy: -136.735 tors. eta vs tors. theta energy: -274.524 Dist. restrs. and SS energy: 49.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -2803.786349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2803.786349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2845.682869 (E_RNA) where: Base-Base interactions energy: -1990.973 where: short stacking energy: -845.067 Base-Backbone interact. energy: -1.519 local terms energy: -853.191335 where: bonds (distance) C4'-P energy: -134.149 bonds (distance) P-C4' energy: -160.424 flat angles C4'-P-C4' energy: -178.727 flat angles P-C4'-P energy: -125.672 tors. eta vs tors. theta energy: -254.220 Dist. restrs. and SS energy: 41.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -2803.495578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2803.495578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2852.057078 (E_RNA) where: Base-Base interactions energy: -1995.481 where: short stacking energy: -818.102 Base-Backbone interact. energy: -2.845 local terms energy: -853.730976 where: bonds (distance) C4'-P energy: -142.586 bonds (distance) P-C4' energy: -146.647 flat angles C4'-P-C4' energy: -180.615 flat angles P-C4'-P energy: -113.177 tors. eta vs tors. theta energy: -270.706 Dist. restrs. and SS energy: 48.562 (S_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: 191 Temperature: 1.050000 Total energy: -2554.463812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2554.463812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2602.950821 (E_RNA) where: Base-Base interactions energy: -1785.483 where: short stacking energy: -753.175 Base-Backbone interact. energy: -1.086 local terms energy: -816.381776 where: bonds (distance) C4'-P energy: -142.840 bonds (distance) P-C4' energy: -145.080 flat angles C4'-P-C4' energy: -172.293 flat angles P-C4'-P energy: -123.418 tors. eta vs tors. theta energy: -232.751 Dist. restrs. and SS energy: 48.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -2498.815470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2498.815470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2549.045976 (E_RNA) where: Base-Base interactions energy: -1776.867 where: short stacking energy: -743.108 Base-Backbone interact. energy: -1.749 local terms energy: -770.430455 where: bonds (distance) C4'-P energy: -139.319 bonds (distance) P-C4' energy: -132.746 flat angles C4'-P-C4' energy: -157.254 flat angles P-C4'-P energy: -103.916 tors. eta vs tors. theta energy: -237.195 Dist. restrs. and SS energy: 50.231 (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: 8 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -2491.168570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2491.168570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2535.534362 (E_RNA) where: Base-Base interactions energy: -1744.782 where: short stacking energy: -729.626 Base-Backbone interact. energy: -1.612 local terms energy: -789.140634 where: bonds (distance) C4'-P energy: -138.174 bonds (distance) P-C4' energy: -152.637 flat angles C4'-P-C4' energy: -161.048 flat angles P-C4'-P energy: -97.131 tors. eta vs tors. theta energy: -240.151 Dist. restrs. and SS energy: 44.366 (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: 4 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -2193.967286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.967286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.790692 (E_RNA) where: Base-Base interactions energy: -1551.068 where: short stacking energy: -667.988 Base-Backbone interact. energy: 5.982 local terms energy: -705.704921 where: bonds (distance) C4'-P energy: -116.796 bonds (distance) P-C4' energy: -133.460 flat angles C4'-P-C4' energy: -163.186 flat angles P-C4'-P energy: -96.000 tors. eta vs tors. theta energy: -196.264 Dist. restrs. and SS energy: 56.823 (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: 9 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -2083.841736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.841736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.641255 (E_RNA) where: Base-Base interactions energy: -1500.881 where: short stacking energy: -644.129 Base-Backbone interact. energy: -0.155 local terms energy: -652.605200 where: bonds (distance) C4'-P energy: -136.614 bonds (distance) P-C4' energy: -129.714 flat angles C4'-P-C4' energy: -148.006 flat angles P-C4'-P energy: -56.208 tors. eta vs tors. theta energy: -182.063 Dist. restrs. and SS energy: 69.800 (S_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: 191 Temperature: 1.300000 Total energy: -1987.755464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.755464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.377307 (E_RNA) where: Base-Base interactions energy: -1394.475 where: short stacking energy: -595.992 Base-Backbone interact. energy: -1.734 local terms energy: -656.168164 where: bonds (distance) C4'-P energy: -122.890 bonds (distance) P-C4' energy: -113.172 flat angles C4'-P-C4' energy: -153.873 flat angles P-C4'-P energy: -90.271 tors. eta vs tors. theta energy: -175.962 Dist. restrs. and SS energy: 64.622 (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: 191 Temperature: 1.350000 Total energy: -1801.442818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.442818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.926512 (E_RNA) where: Base-Base interactions energy: -1290.388 where: short stacking energy: -534.697 Base-Backbone interact. energy: -0.446 local terms energy: -577.092044 where: bonds (distance) C4'-P energy: -109.004 bonds (distance) P-C4' energy: -130.607 flat angles C4'-P-C4' energy: -133.622 flat angles P-C4'-P energy: -60.237 tors. eta vs tors. theta energy: -143.621 Dist. restrs. and SS energy: 66.484 (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: 3 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -2933.993068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2933.993068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2984.448930 (E_RNA) where: Base-Base interactions energy: -2096.176 where: short stacking energy: -882.993 Base-Backbone interact. energy: -2.140 local terms energy: -886.133082 where: bonds (distance) C4'-P energy: -147.926 bonds (distance) P-C4' energy: -162.507 flat angles C4'-P-C4' energy: -183.701 flat angles P-C4'-P energy: -120.038 tors. eta vs tors. theta energy: -271.961 Dist. restrs. and SS energy: 50.456 (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: 5 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -2834.244552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2834.244552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2879.844940 (E_RNA) where: Base-Base interactions energy: -1989.375 where: short stacking energy: -851.228 Base-Backbone interact. energy: 1.024 local terms energy: -891.493758 where: bonds (distance) C4'-P energy: -147.408 bonds (distance) P-C4' energy: -157.977 flat angles C4'-P-C4' energy: -195.285 flat angles P-C4'-P energy: -128.197 tors. eta vs tors. theta energy: -262.626 Dist. restrs. and SS energy: 45.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -2817.430360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2817.430360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2861.976604 (E_RNA) where: Base-Base interactions energy: -1995.845 where: short stacking energy: -858.943 Base-Backbone interact. energy: -0.132 local terms energy: -865.999725 where: bonds (distance) C4'-P energy: -144.283 bonds (distance) P-C4' energy: -154.724 flat angles C4'-P-C4' energy: -177.040 flat angles P-C4'-P energy: -116.334 tors. eta vs tors. theta energy: -273.618 Dist. restrs. and SS energy: 44.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -2559.958906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2559.958906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2606.239775 (E_RNA) where: Base-Base interactions energy: -1782.780 where: short stacking energy: -779.571 Base-Backbone interact. energy: -3.106 local terms energy: -820.353843 where: bonds (distance) C4'-P energy: -149.809 bonds (distance) P-C4' energy: -145.987 flat angles C4'-P-C4' energy: -169.543 flat angles P-C4'-P energy: -123.331 tors. eta vs tors. theta energy: -231.683 Dist. restrs. and SS energy: 46.281 (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: 8 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -2587.735597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2587.735597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2641.384253 (E_RNA) where: Base-Base interactions energy: -1820.410 where: short stacking energy: -750.736 Base-Backbone interact. energy: 2.757 local terms energy: -823.731048 where: bonds (distance) C4'-P energy: -135.319 bonds (distance) P-C4' energy: -157.662 flat angles C4'-P-C4' energy: -170.295 flat angles P-C4'-P energy: -121.061 tors. eta vs tors. theta energy: -239.394 Dist. restrs. and SS energy: 53.649 (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: 192 Temperature: 1.150000 Total energy: -2463.855633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2463.855633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2514.996540 (E_RNA) where: Base-Base interactions energy: -1743.748 where: short stacking energy: -710.197 Base-Backbone interact. energy: -2.249 local terms energy: -768.999137 where: bonds (distance) C4'-P energy: -137.340 bonds (distance) P-C4' energy: -142.794 flat angles C4'-P-C4' energy: -166.341 flat angles P-C4'-P energy: -101.657 tors. eta vs tors. theta energy: -220.867 Dist. restrs. and SS energy: 51.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -2231.263805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.263805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.130684 (E_RNA) where: Base-Base interactions energy: -1566.470 where: short stacking energy: -663.969 Base-Backbone interact. energy: -2.980 local terms energy: -714.680778 where: bonds (distance) C4'-P energy: -135.181 bonds (distance) P-C4' energy: -141.411 flat angles C4'-P-C4' energy: -161.997 flat angles P-C4'-P energy: -92.318 tors. eta vs tors. theta energy: -183.774 Dist. restrs. and SS energy: 52.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -2133.072045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.072045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.683836 (E_RNA) where: Base-Base interactions energy: -1473.301 where: short stacking energy: -626.825 Base-Backbone interact. energy: -4.637 local terms energy: -706.745484 where: bonds (distance) C4'-P energy: -113.160 bonds (distance) P-C4' energy: -143.064 flat angles C4'-P-C4' energy: -152.540 flat angles P-C4'-P energy: -110.684 tors. eta vs tors. theta energy: -187.298 Dist. restrs. and SS energy: 51.612 (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: 7 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -2012.825956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.825956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.028452 (E_RNA) where: Base-Base interactions energy: -1446.332 where: short stacking energy: -584.777 Base-Backbone interact. energy: -1.586 local terms energy: -623.111070 where: bonds (distance) C4'-P energy: -115.796 bonds (distance) P-C4' energy: -121.702 flat angles C4'-P-C4' energy: -138.961 flat angles P-C4'-P energy: -77.524 tors. eta vs tors. theta energy: -169.128 Dist. restrs. and SS energy: 58.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -1832.027953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.027953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.890828 (E_RNA) where: Base-Base interactions energy: -1307.914 where: short stacking energy: -532.385 Base-Backbone interact. energy: 5.066 local terms energy: -589.043180 where: bonds (distance) C4'-P energy: -96.174 bonds (distance) P-C4' energy: -116.407 flat angles C4'-P-C4' energy: -140.833 flat angles P-C4'-P energy: -86.757 tors. eta vs tors. theta energy: -148.873 Dist. restrs. and SS energy: 59.863 (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: 3 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -2956.115507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2956.115507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3006.342261 (E_RNA) where: Base-Base interactions energy: -2087.362 where: short stacking energy: -875.318 Base-Backbone interact. energy: -3.955 local terms energy: -915.025004 where: bonds (distance) C4'-P energy: -155.411 bonds (distance) P-C4' energy: -159.219 flat angles C4'-P-C4' energy: -186.140 flat angles P-C4'-P energy: -140.682 tors. eta vs tors. theta energy: -273.574 Dist. restrs. and SS energy: 50.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -2867.421400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2867.421400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2910.442879 (E_RNA) where: Base-Base interactions energy: -2022.231 where: short stacking energy: -868.596 Base-Backbone interact. energy: -2.326 local terms energy: -885.885777 where: bonds (distance) C4'-P energy: -156.742 bonds (distance) P-C4' energy: -152.712 flat angles C4'-P-C4' energy: -182.757 flat angles P-C4'-P energy: -127.526 tors. eta vs tors. theta energy: -266.147 Dist. restrs. and SS energy: 43.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -2853.648648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2853.648648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2899.680342 (E_RNA) where: Base-Base interactions energy: -2030.187 where: short stacking energy: -869.702 Base-Backbone interact. energy: 1.898 local terms energy: -871.391149 where: bonds (distance) C4'-P energy: -140.828 bonds (distance) P-C4' energy: -161.924 flat angles C4'-P-C4' energy: -186.049 flat angles P-C4'-P energy: -117.125 tors. eta vs tors. theta energy: -265.465 Dist. restrs. and SS energy: 46.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -2627.345848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2627.345848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2675.027281 (E_RNA) where: Base-Base interactions energy: -1820.988 where: short stacking energy: -790.087 Base-Backbone interact. energy: -0.759 local terms energy: -853.279518 where: bonds (distance) C4'-P energy: -171.840 bonds (distance) P-C4' energy: -152.941 flat angles C4'-P-C4' energy: -179.866 flat angles P-C4'-P energy: -126.823 tors. eta vs tors. theta energy: -221.809 Dist. restrs. and SS energy: 47.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -2553.650887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2553.650887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2613.780467 (E_RNA) where: Base-Base interactions energy: -1802.942 where: short stacking energy: -765.470 Base-Backbone interact. energy: -0.799 local terms energy: -810.039867 where: bonds (distance) C4'-P energy: -145.914 bonds (distance) P-C4' energy: -152.249 flat angles C4'-P-C4' energy: -173.298 flat angles P-C4'-P energy: -108.797 tors. eta vs tors. theta energy: -229.781 Dist. restrs. and SS energy: 60.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -2433.375905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2433.375905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2490.066642 (E_RNA) where: Base-Base interactions energy: -1696.191 where: short stacking energy: -687.604 Base-Backbone interact. energy: -3.595 local terms energy: -790.280119 where: bonds (distance) C4'-P energy: -151.579 bonds (distance) P-C4' energy: -152.144 flat angles C4'-P-C4' energy: -153.550 flat angles P-C4'-P energy: -115.181 tors. eta vs tors. theta energy: -217.826 Dist. restrs. and SS energy: 56.691 (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: 4 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -2197.652524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.652524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.952930 (E_RNA) where: Base-Base interactions energy: -1550.669 where: short stacking energy: -681.899 Base-Backbone interact. energy: 7.427 local terms energy: -710.710603 where: bonds (distance) C4'-P energy: -132.652 bonds (distance) P-C4' energy: -131.108 flat angles C4'-P-C4' energy: -144.855 flat angles P-C4'-P energy: -97.518 tors. eta vs tors. theta energy: -204.578 Dist. restrs. and SS energy: 56.300 (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: 9 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -2163.923330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.923330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.442474 (E_RNA) where: Base-Base interactions energy: -1492.818 where: short stacking energy: -640.486 Base-Backbone interact. energy: -3.074 local terms energy: -718.549764 where: bonds (distance) C4'-P energy: -126.423 bonds (distance) P-C4' energy: -142.744 flat angles C4'-P-C4' energy: -152.644 flat angles P-C4'-P energy: -97.300 tors. eta vs tors. theta energy: -199.439 Dist. restrs. and SS energy: 50.519 (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: 7 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -2041.788981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.788981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.790732 (E_RNA) where: Base-Base interactions energy: -1485.307 where: short stacking energy: -609.000 Base-Backbone interact. energy: 3.039 local terms energy: -620.522972 where: bonds (distance) C4'-P energy: -110.486 bonds (distance) P-C4' energy: -114.300 flat angles C4'-P-C4' energy: -143.004 flat angles P-C4'-P energy: -75.024 tors. eta vs tors. theta energy: -177.709 Dist. restrs. and SS energy: 61.002 (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: 193 Temperature: 1.350000 Total energy: -1847.080330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.080330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.868573 (E_RNA) where: Base-Base interactions energy: -1297.097 where: short stacking energy: -540.548 Base-Backbone interact. energy: -2.626 local terms energy: -612.146016 where: bonds (distance) C4'-P energy: -133.425 bonds (distance) P-C4' energy: -104.213 flat angles C4'-P-C4' energy: -139.524 flat angles P-C4'-P energy: -87.710 tors. eta vs tors. theta energy: -147.274 Dist. restrs. and SS energy: 64.788 (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: 3 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -2991.340014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2991.340014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3043.376492 (E_RNA) where: Base-Base interactions energy: -2111.190 where: short stacking energy: -884.924 Base-Backbone interact. energy: -3.011 local terms energy: -929.175470 where: bonds (distance) C4'-P energy: -155.097 bonds (distance) P-C4' energy: -166.812 flat angles C4'-P-C4' energy: -199.303 flat angles P-C4'-P energy: -132.395 tors. eta vs tors. theta energy: -275.568 Dist. restrs. and SS energy: 52.036 (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: 5 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -2883.516879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2883.516879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2925.772557 (E_RNA) where: Base-Base interactions energy: -2020.295 where: short stacking energy: -856.987 Base-Backbone interact. energy: -1.036 local terms energy: -904.441069 where: bonds (distance) C4'-P energy: -153.715 bonds (distance) P-C4' energy: -164.158 flat angles C4'-P-C4' energy: -191.283 flat angles P-C4'-P energy: -130.335 tors. eta vs tors. theta energy: -264.951 Dist. restrs. and SS energy: 42.256 (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: 1 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -2799.637225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2799.637225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2845.053190 (E_RNA) where: Base-Base interactions energy: -1979.224 where: short stacking energy: -828.349 Base-Backbone interact. energy: -1.096 local terms energy: -864.733121 where: bonds (distance) C4'-P energy: -150.318 bonds (distance) P-C4' energy: -157.597 flat angles C4'-P-C4' energy: -179.679 flat angles P-C4'-P energy: -120.650 tors. eta vs tors. theta energy: -256.490 Dist. restrs. and SS energy: 45.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -2597.533221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2597.533221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2643.199161 (E_RNA) where: Base-Base interactions energy: -1837.916 where: short stacking energy: -797.645 Base-Backbone interact. energy: -0.391 local terms energy: -804.892183 where: bonds (distance) C4'-P energy: -143.439 bonds (distance) P-C4' energy: -148.203 flat angles C4'-P-C4' energy: -169.406 flat angles P-C4'-P energy: -115.388 tors. eta vs tors. theta energy: -228.457 Dist. restrs. and SS energy: 45.666 (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: 8 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -2594.411689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2594.411689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2654.665186 (E_RNA) where: Base-Base interactions energy: -1850.170 where: short stacking energy: -786.311 Base-Backbone interact. energy: 1.899 local terms energy: -806.394434 where: bonds (distance) C4'-P energy: -131.795 bonds (distance) P-C4' energy: -145.682 flat angles C4'-P-C4' energy: -170.420 flat angles P-C4'-P energy: -116.458 tors. eta vs tors. theta energy: -242.040 Dist. restrs. and SS energy: 60.253 (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: 194 Temperature: 1.150000 Total energy: -2438.283799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2438.283799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2490.268893 (E_RNA) where: Base-Base interactions energy: -1736.667 where: short stacking energy: -690.239 Base-Backbone interact. energy: -3.186 local terms energy: -750.416104 where: bonds (distance) C4'-P energy: -130.403 bonds (distance) P-C4' energy: -142.612 flat angles C4'-P-C4' energy: -165.183 flat angles P-C4'-P energy: -91.153 tors. eta vs tors. theta energy: -221.065 Dist. restrs. and SS energy: 51.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -2206.938996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.938996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.659645 (E_RNA) where: Base-Base interactions energy: -1586.037 where: short stacking energy: -663.113 Base-Backbone interact. energy: -2.089 local terms energy: -670.533479 where: bonds (distance) C4'-P energy: -124.158 bonds (distance) P-C4' energy: -115.070 flat angles C4'-P-C4' energy: -136.615 flat angles P-C4'-P energy: -93.689 tors. eta vs tors. theta energy: -201.002 Dist. restrs. and SS energy: 51.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -2113.149982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.149982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.419935 (E_RNA) where: Base-Base interactions energy: -1499.309 where: short stacking energy: -621.541 Base-Backbone interact. energy: 4.788 local terms energy: -682.899343 where: bonds (distance) C4'-P energy: -138.939 bonds (distance) P-C4' energy: -115.948 flat angles C4'-P-C4' energy: -151.763 flat angles P-C4'-P energy: -94.372 tors. eta vs tors. theta energy: -181.877 Dist. restrs. and SS energy: 64.270 (S_DIST_RNA) chem. 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: -1960.494020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.494020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.015874 (E_RNA) where: Base-Base interactions energy: -1334.419 where: short stacking energy: -577.529 Base-Backbone interact. energy: 0.061 local terms energy: -690.657643 where: bonds (distance) C4'-P energy: -135.199 bonds (distance) P-C4' energy: -144.175 flat angles C4'-P-C4' energy: -157.602 flat angles P-C4'-P energy: -92.622 tors. eta vs tors. theta energy: -161.059 Dist. restrs. and SS energy: 64.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -1966.711233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.711233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.498028 (E_RNA) where: Base-Base interactions energy: -1390.383 where: short stacking energy: -577.523 Base-Backbone interact. energy: 0.507 local terms energy: -636.621825 where: bonds (distance) C4'-P energy: -111.756 bonds (distance) P-C4' energy: -131.804 flat angles C4'-P-C4' energy: -152.850 flat angles P-C4'-P energy: -74.957 tors. eta vs tors. theta energy: -165.255 Dist. restrs. and SS energy: 59.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -2989.472774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2989.472774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3038.116444 (E_RNA) where: Base-Base interactions energy: -2139.193 where: short stacking energy: -890.404 Base-Backbone interact. energy: -2.965 local terms energy: -895.958253 where: bonds (distance) C4'-P energy: -142.466 bonds (distance) P-C4' energy: -163.747 flat angles C4'-P-C4' energy: -182.776 flat angles P-C4'-P energy: -133.086 tors. eta vs tors. theta energy: -273.883 Dist. restrs. and SS energy: 48.644 (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: 195 Temperature: 0.950000 Total energy: -2880.395267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2880.395267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2928.639537 (E_RNA) where: Base-Base interactions energy: -2009.465 where: short stacking energy: -856.575 Base-Backbone interact. energy: -4.593 local terms energy: -914.581916 where: bonds (distance) C4'-P energy: -163.873 bonds (distance) P-C4' energy: -157.253 flat angles C4'-P-C4' energy: -198.177 flat angles P-C4'-P energy: -129.858 tors. eta vs tors. theta energy: -265.421 Dist. restrs. and SS energy: 48.244 (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: 5 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -2843.727206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2843.727206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2890.958120 (E_RNA) where: Base-Base interactions energy: -2036.083 where: short stacking energy: -854.513 Base-Backbone interact. energy: -0.640 local terms energy: -854.234634 where: bonds (distance) C4'-P energy: -135.575 bonds (distance) P-C4' energy: -158.913 flat angles C4'-P-C4' energy: -181.110 flat angles P-C4'-P energy: -110.223 tors. eta vs tors. theta energy: -268.414 Dist. restrs. and SS energy: 47.231 (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: 8 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -2673.712764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2673.712764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2730.327642 (E_RNA) where: Base-Base interactions energy: -1890.655 where: short stacking energy: -819.163 Base-Backbone interact. energy: -2.429 local terms energy: -837.243500 where: bonds (distance) C4'-P energy: -143.007 bonds (distance) P-C4' energy: -155.383 flat angles C4'-P-C4' energy: -183.970 flat angles P-C4'-P energy: -107.698 tors. eta vs tors. theta energy: -247.185 Dist. restrs. and SS energy: 56.615 (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: 2 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -2501.612689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2501.612689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2547.958821 (E_RNA) where: Base-Base interactions energy: -1730.606 where: short stacking energy: -751.923 Base-Backbone interact. energy: -3.647 local terms energy: -813.705431 where: bonds (distance) C4'-P energy: -165.055 bonds (distance) P-C4' energy: -146.005 flat angles C4'-P-C4' energy: -160.981 flat angles P-C4'-P energy: -102.601 tors. eta vs tors. theta energy: -239.064 Dist. restrs. and SS energy: 46.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -2435.153131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2435.153131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2489.305086 (E_RNA) where: Base-Base interactions energy: -1754.950 where: short stacking energy: -726.279 Base-Backbone interact. energy: -3.600 local terms energy: -730.755401 where: bonds (distance) C4'-P energy: -130.268 bonds (distance) P-C4' energy: -130.981 flat angles C4'-P-C4' energy: -160.120 flat angles P-C4'-P energy: -97.030 tors. eta vs tors. theta energy: -212.356 Dist. restrs. and SS energy: 54.152 (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: 4 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -2186.263856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.263856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.245089 (E_RNA) where: Base-Base interactions energy: -1523.101 where: short stacking energy: -647.239 Base-Backbone interact. energy: 1.687 local terms energy: -722.830857 where: bonds (distance) C4'-P energy: -133.491 bonds (distance) P-C4' energy: -131.078 flat angles C4'-P-C4' energy: -161.528 flat angles P-C4'-P energy: -100.985 tors. eta vs tors. theta energy: -195.749 Dist. restrs. and SS energy: 57.981 (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: 9 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -2101.973370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.973370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.657330 (E_RNA) where: Base-Base interactions energy: -1498.707 where: short stacking energy: -652.456 Base-Backbone interact. energy: -0.289 local terms energy: -659.661364 where: bonds (distance) C4'-P energy: -126.150 bonds (distance) P-C4' energy: -132.920 flat angles C4'-P-C4' energy: -142.585 flat angles P-C4'-P energy: -76.009 tors. eta vs tors. theta energy: -181.997 Dist. restrs. and SS energy: 56.684 (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: 195 Temperature: 1.300000 Total energy: -1955.867803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.867803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.215688 (E_RNA) where: Base-Base interactions energy: -1368.794 where: short stacking energy: -577.931 Base-Backbone interact. energy: -0.099 local terms energy: -640.322455 where: bonds (distance) C4'-P energy: -138.539 bonds (distance) P-C4' energy: -127.094 flat angles C4'-P-C4' energy: -152.821 flat angles P-C4'-P energy: -65.876 tors. eta vs tors. theta energy: -155.992 Dist. restrs. and SS energy: 53.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -1858.058276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.058276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.391318 (E_RNA) where: Base-Base interactions energy: -1302.250 where: short stacking energy: -552.634 Base-Backbone interact. energy: -1.365 local terms energy: -615.776048 where: bonds (distance) C4'-P energy: -119.335 bonds (distance) P-C4' energy: -127.999 flat angles C4'-P-C4' energy: -147.340 flat angles P-C4'-P energy: -65.715 tors. eta vs tors. theta energy: -155.387 Dist. restrs. and SS energy: 61.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -3000.554358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3000.554358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3051.495626 (E_RNA) where: Base-Base interactions energy: -2130.657 where: short stacking energy: -905.042 Base-Backbone interact. energy: -0.631 local terms energy: -920.207699 where: bonds (distance) C4'-P energy: -163.958 bonds (distance) P-C4' energy: -146.692 flat angles C4'-P-C4' energy: -192.754 flat angles P-C4'-P energy: -140.233 tors. eta vs tors. theta energy: -276.571 Dist. restrs. and SS energy: 50.941 (S_DIST_RNA) chem. 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: -2866.684563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2866.684563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2914.635420 (E_RNA) where: Base-Base interactions energy: -2027.264 where: short stacking energy: -875.372 Base-Backbone interact. energy: 0.396 local terms energy: -887.767488 where: bonds (distance) C4'-P energy: -141.752 bonds (distance) P-C4' energy: -159.939 flat angles C4'-P-C4' energy: -193.705 flat angles P-C4'-P energy: -119.537 tors. eta vs tors. theta energy: -272.835 Dist. restrs. and SS energy: 47.951 (S_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: 196 Temperature: 1.000000 Total energy: -2782.952959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2782.952959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2829.787896 (E_RNA) where: Base-Base interactions energy: -1961.956 where: short stacking energy: -842.838 Base-Backbone interact. energy: -2.166 local terms energy: -865.665349 where: bonds (distance) C4'-P energy: -154.294 bonds (distance) P-C4' energy: -137.714 flat angles C4'-P-C4' energy: -187.404 flat angles P-C4'-P energy: -123.949 tors. eta vs tors. theta energy: -262.305 Dist. restrs. and SS energy: 46.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -2688.566878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2688.566878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2743.975631 (E_RNA) where: Base-Base interactions energy: -1928.094 where: short stacking energy: -835.196 Base-Backbone interact. energy: -1.959 local terms energy: -813.922992 where: bonds (distance) C4'-P energy: -143.457 bonds (distance) P-C4' energy: -137.655 flat angles C4'-P-C4' energy: -173.104 flat angles P-C4'-P energy: -119.077 tors. eta vs tors. theta energy: -240.630 Dist. restrs. and SS energy: 55.409 (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: 196 Temperature: 1.100000 Total energy: -2508.163539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2508.163539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2552.323012 (E_RNA) where: Base-Base interactions energy: -1741.950 where: short stacking energy: -763.002 Base-Backbone interact. energy: -0.893 local terms energy: -809.480124 where: bonds (distance) C4'-P energy: -143.419 bonds (distance) P-C4' energy: -134.308 flat angles C4'-P-C4' energy: -178.962 flat angles P-C4'-P energy: -111.200 tors. eta vs tors. theta energy: -241.591 Dist. restrs. and SS energy: 44.159 (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: 6 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -2450.689447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2450.689447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2504.002136 (E_RNA) where: Base-Base interactions energy: -1743.790 where: short stacking energy: -704.586 Base-Backbone interact. energy: -5.188 local terms energy: -755.024367 where: bonds (distance) C4'-P energy: -140.044 bonds (distance) P-C4' energy: -138.031 flat angles C4'-P-C4' energy: -161.680 flat angles P-C4'-P energy: -101.776 tors. eta vs tors. theta energy: -213.494 Dist. restrs. and SS energy: 53.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -2199.310839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.310839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.993570 (E_RNA) where: Base-Base interactions energy: -1540.874 where: short stacking energy: -639.280 Base-Backbone interact. energy: -3.122 local terms energy: -707.996986 where: bonds (distance) C4'-P energy: -127.557 bonds (distance) P-C4' energy: -141.346 flat angles C4'-P-C4' energy: -150.615 flat angles P-C4'-P energy: -98.809 tors. eta vs tors. theta energy: -189.669 Dist. restrs. and SS energy: 52.683 (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: 9 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -2140.336722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.336722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.732997 (E_RNA) where: Base-Base interactions energy: -1526.241 where: short stacking energy: -634.362 Base-Backbone interact. energy: -2.689 local terms energy: -666.803095 where: bonds (distance) C4'-P energy: -123.077 bonds (distance) P-C4' energy: -114.753 flat angles C4'-P-C4' energy: -159.226 flat angles P-C4'-P energy: -99.900 tors. eta vs tors. theta energy: -169.847 Dist. restrs. and SS energy: 55.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -1990.152249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.152249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.189717 (E_RNA) where: Base-Base interactions energy: -1403.525 where: short stacking energy: -574.481 Base-Backbone interact. energy: 2.874 local terms energy: -639.538718 where: bonds (distance) C4'-P energy: -128.850 bonds (distance) P-C4' energy: -122.467 flat angles C4'-P-C4' energy: -134.795 flat angles P-C4'-P energy: -79.984 tors. eta vs tors. theta energy: -173.442 Dist. restrs. and SS energy: 50.037 (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: 7 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -1919.982246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.982246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.601896 (E_RNA) where: Base-Base interactions energy: -1380.472 where: short stacking energy: -572.761 Base-Backbone interact. energy: -3.387 local terms energy: -591.742283 where: bonds (distance) C4'-P energy: -105.322 bonds (distance) P-C4' energy: -95.463 flat angles C4'-P-C4' energy: -135.569 flat angles P-C4'-P energy: -86.169 tors. eta vs tors. theta energy: -169.219 Dist. restrs. and SS energy: 55.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -2967.157967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2967.157967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3021.835120 (E_RNA) where: Base-Base interactions energy: -2098.619 where: short stacking energy: -882.497 Base-Backbone interact. energy: 0.861 local terms energy: -924.077324 where: bonds (distance) C4'-P energy: -174.715 bonds (distance) P-C4' energy: -156.359 flat angles C4'-P-C4' energy: -190.448 flat angles P-C4'-P energy: -133.033 tors. eta vs tors. theta energy: -269.523 Dist. restrs. and SS energy: 54.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -2894.318410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2894.318410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2939.826954 (E_RNA) where: Base-Base interactions energy: -2062.288 where: short stacking energy: -862.016 Base-Backbone interact. energy: -3.951 local terms energy: -873.588635 where: bonds (distance) C4'-P energy: -165.091 bonds (distance) P-C4' energy: -149.354 flat angles C4'-P-C4' energy: -182.741 flat angles P-C4'-P energy: -112.440 tors. eta vs tors. theta energy: -263.963 Dist. restrs. and SS energy: 45.509 (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: 5 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -2762.165444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2762.165444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2807.628073 (E_RNA) where: Base-Base interactions energy: -1947.977 where: short stacking energy: -833.351 Base-Backbone interact. energy: 0.712 local terms energy: -860.363264 where: bonds (distance) C4'-P energy: -141.492 bonds (distance) P-C4' energy: -140.621 flat angles C4'-P-C4' energy: -191.628 flat angles P-C4'-P energy: -123.041 tors. eta vs tors. theta energy: -263.581 Dist. restrs. and SS energy: 45.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -2659.730362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2659.730362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2717.906330 (E_RNA) where: Base-Base interactions energy: -1844.588 where: short stacking energy: -788.574 Base-Backbone interact. energy: -2.768 local terms energy: -870.550286 where: bonds (distance) C4'-P energy: -145.647 bonds (distance) P-C4' energy: -163.856 flat angles C4'-P-C4' energy: -179.836 flat angles P-C4'-P energy: -127.295 tors. eta vs tors. theta energy: -253.916 Dist. restrs. and SS energy: 58.176 (S_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: 197 Temperature: 1.100000 Total energy: -2484.484443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2484.484443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2530.117359 (E_RNA) where: Base-Base interactions energy: -1730.189 where: short stacking energy: -733.021 Base-Backbone interact. energy: 0.516 local terms energy: -800.444117 where: bonds (distance) C4'-P energy: -142.679 bonds (distance) P-C4' energy: -143.686 flat angles C4'-P-C4' energy: -174.231 flat angles P-C4'-P energy: -117.094 tors. eta vs tors. theta energy: -222.754 Dist. restrs. and SS energy: 45.633 (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: 6 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -2468.076945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2468.076945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2515.512483 (E_RNA) where: Base-Base interactions energy: -1801.895 where: short stacking energy: -733.032 Base-Backbone interact. energy: -1.826 local terms energy: -711.791408 where: bonds (distance) C4'-P energy: -122.809 bonds (distance) P-C4' energy: -129.217 flat angles C4'-P-C4' energy: -148.385 flat angles P-C4'-P energy: -85.837 tors. eta vs tors. theta energy: -225.544 Dist. restrs. and SS energy: 47.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -2203.689014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.689014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.928504 (E_RNA) where: Base-Base interactions energy: -1543.682 where: short stacking energy: -645.465 Base-Backbone interact. energy: 3.616 local terms energy: -726.862790 where: bonds (distance) C4'-P energy: -129.465 bonds (distance) P-C4' energy: -132.458 flat angles C4'-P-C4' energy: -152.207 flat angles P-C4'-P energy: -118.247 tors. eta vs tors. theta energy: -194.486 Dist. restrs. and SS energy: 63.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -2111.601131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.601131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.303822 (E_RNA) where: Base-Base interactions energy: -1495.034 where: short stacking energy: -604.425 Base-Backbone interact. energy: -4.247 local terms energy: -671.022862 where: bonds (distance) C4'-P energy: -115.375 bonds (distance) P-C4' energy: -132.888 flat angles C4'-P-C4' energy: -156.377 flat angles P-C4'-P energy: -92.891 tors. eta vs tors. theta energy: -173.493 Dist. restrs. and SS energy: 58.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -1986.043127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.043127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.839428 (E_RNA) where: Base-Base interactions energy: -1395.290 where: short stacking energy: -548.151 Base-Backbone interact. energy: -0.739 local terms energy: -650.810109 where: bonds (distance) C4'-P energy: -127.935 bonds (distance) P-C4' energy: -146.310 flat angles C4'-P-C4' energy: -128.491 flat angles P-C4'-P energy: -84.532 tors. eta vs tors. theta energy: -163.543 Dist. restrs. and SS energy: 60.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -1926.551144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.551144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.024030 (E_RNA) where: Base-Base interactions energy: -1362.692 where: short stacking energy: -565.913 Base-Backbone interact. energy: 4.068 local terms energy: -618.399965 where: bonds (distance) C4'-P energy: -104.692 bonds (distance) P-C4' energy: -135.168 flat angles C4'-P-C4' energy: -144.952 flat angles P-C4'-P energy: -82.655 tors. eta vs tors. theta energy: -150.932 Dist. restrs. and SS energy: 50.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -2980.601343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2980.601343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3027.577151 (E_RNA) where: Base-Base interactions energy: -2118.741 where: short stacking energy: -902.398 Base-Backbone interact. energy: -1.873 local terms energy: -906.963154 where: bonds (distance) C4'-P energy: -156.115 bonds (distance) P-C4' energy: -163.646 flat angles C4'-P-C4' energy: -188.666 flat angles P-C4'-P energy: -127.750 tors. eta vs tors. theta energy: -270.785 Dist. restrs. and SS energy: 46.976 (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: 1 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -2868.771695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2868.771695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2917.099176 (E_RNA) where: Base-Base interactions energy: -2019.208 where: short stacking energy: -865.261 Base-Backbone interact. energy: -4.334 local terms energy: -893.557870 where: bonds (distance) C4'-P energy: -159.896 bonds (distance) P-C4' energy: -155.869 flat angles C4'-P-C4' energy: -176.790 flat angles P-C4'-P energy: -127.200 tors. eta vs tors. theta energy: -273.803 Dist. restrs. and SS energy: 48.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -2773.825370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2773.825370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2817.009305 (E_RNA) where: Base-Base interactions energy: -1982.832 where: short stacking energy: -855.246 Base-Backbone interact. energy: -3.648 local terms energy: -830.529673 where: bonds (distance) C4'-P energy: -127.989 bonds (distance) P-C4' energy: -155.944 flat angles C4'-P-C4' energy: -176.612 flat angles P-C4'-P energy: -116.484 tors. eta vs tors. theta energy: -253.501 Dist. restrs. and SS energy: 43.184 (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: 8 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -2705.981296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2705.981296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2759.290087 (E_RNA) where: Base-Base interactions energy: -1923.913 where: short stacking energy: -812.447 Base-Backbone interact. energy: 1.233 local terms energy: -836.610129 where: bonds (distance) C4'-P energy: -142.551 bonds (distance) P-C4' energy: -157.882 flat angles C4'-P-C4' energy: -182.853 flat angles P-C4'-P energy: -107.148 tors. eta vs tors. theta energy: -246.176 Dist. restrs. and SS energy: 53.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -2482.878789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2482.878789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2528.611955 (E_RNA) where: Base-Base interactions energy: -1721.760 where: short stacking energy: -744.026 Base-Backbone interact. energy: -0.564 local terms energy: -806.287922 where: bonds (distance) C4'-P energy: -144.228 bonds (distance) P-C4' energy: -171.499 flat angles C4'-P-C4' energy: -152.083 flat angles P-C4'-P energy: -109.067 tors. eta vs tors. theta energy: -229.411 Dist. restrs. and SS energy: 45.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -2461.884170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2461.884170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2521.443014 (E_RNA) where: Base-Base interactions energy: -1743.779 where: short stacking energy: -725.194 Base-Backbone interact. energy: -4.679 local terms energy: -772.985373 where: bonds (distance) C4'-P energy: -119.311 bonds (distance) P-C4' energy: -134.290 flat angles C4'-P-C4' energy: -176.479 flat angles P-C4'-P energy: -120.092 tors. eta vs tors. theta energy: -222.814 Dist. restrs. and SS energy: 59.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -2261.945829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2261.945829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2317.634815 (E_RNA) where: Base-Base interactions energy: -1579.884 where: short stacking energy: -657.808 Base-Backbone interact. energy: 0.941 local terms energy: -738.692158 where: bonds (distance) C4'-P energy: -160.365 bonds (distance) P-C4' energy: -127.424 flat angles C4'-P-C4' energy: -150.857 flat angles P-C4'-P energy: -88.245 tors. eta vs tors. theta energy: -211.802 Dist. restrs. and SS energy: 55.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -2142.949761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.949761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.197147 (E_RNA) where: Base-Base interactions energy: -1520.242 where: short stacking energy: -623.812 Base-Backbone interact. energy: 3.415 local terms energy: -679.370149 where: bonds (distance) C4'-P energy: -129.628 bonds (distance) P-C4' energy: -123.929 flat angles C4'-P-C4' energy: -145.582 flat angles P-C4'-P energy: -98.283 tors. eta vs tors. theta energy: -181.948 Dist. restrs. and SS energy: 53.247 (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: 7 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -1996.339931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.339931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.557230 (E_RNA) where: Base-Base interactions energy: -1384.619 where: short stacking energy: -576.134 Base-Backbone interact. energy: -3.650 local terms energy: -670.287402 where: bonds (distance) C4'-P energy: -133.178 bonds (distance) P-C4' energy: -134.981 flat angles C4'-P-C4' energy: -140.615 flat angles P-C4'-P energy: -90.550 tors. eta vs tors. theta energy: -170.964 Dist. restrs. and SS energy: 62.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -1886.157092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.157092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.195069 (E_RNA) where: Base-Base interactions energy: -1326.692 where: short stacking energy: -565.481 Base-Backbone interact. energy: 0.919 local terms energy: -615.422005 where: bonds (distance) C4'-P energy: -136.589 bonds (distance) P-C4' energy: -115.777 flat angles C4'-P-C4' energy: -134.404 flat angles P-C4'-P energy: -78.471 tors. eta vs tors. theta energy: -150.181 Dist. restrs. and SS energy: 55.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -2952.288461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2952.288461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3003.570919 (E_RNA) where: Base-Base interactions energy: -2061.870 where: short stacking energy: -872.425 Base-Backbone interact. energy: 0.223 local terms energy: -941.923468 where: bonds (distance) C4'-P energy: -158.374 bonds (distance) P-C4' energy: -179.017 flat angles C4'-P-C4' energy: -195.046 flat angles P-C4'-P energy: -145.221 tors. eta vs tors. theta energy: -264.266 Dist. restrs. and SS energy: 51.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -2888.549065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2888.549065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2936.693549 (E_RNA) where: Base-Base interactions energy: -2041.186 where: short stacking energy: -857.754 Base-Backbone interact. energy: 2.546 local terms energy: -898.053145 where: bonds (distance) C4'-P energy: -153.182 bonds (distance) P-C4' energy: -165.705 flat angles C4'-P-C4' energy: -185.239 flat angles P-C4'-P energy: -126.737 tors. eta vs tors. theta energy: -267.190 Dist. restrs. and SS energy: 48.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -2765.300402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2765.300402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2808.777493 (E_RNA) where: Base-Base interactions energy: -1937.779 where: short stacking energy: -816.339 Base-Backbone interact. energy: -1.156 local terms energy: -869.842126 where: bonds (distance) C4'-P energy: -155.902 bonds (distance) P-C4' energy: -158.190 flat angles C4'-P-C4' energy: -185.340 flat angles P-C4'-P energy: -114.781 tors. eta vs tors. theta energy: -255.629 Dist. restrs. and SS energy: 43.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -2649.770641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2649.770641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2703.849159 (E_RNA) where: Base-Base interactions energy: -1888.202 where: short stacking energy: -796.659 Base-Backbone interact. energy: 1.641 local terms energy: -817.287646 where: bonds (distance) C4'-P energy: -150.553 bonds (distance) P-C4' energy: -133.863 flat angles C4'-P-C4' energy: -172.694 flat angles P-C4'-P energy: -118.706 tors. eta vs tors. theta energy: -241.471 Dist. restrs. and SS energy: 54.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -2451.823484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2451.823484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2496.145724 (E_RNA) where: Base-Base interactions energy: -1713.974 where: short stacking energy: -736.618 Base-Backbone interact. energy: -2.056 local terms energy: -780.115493 where: bonds (distance) C4'-P energy: -126.823 bonds (distance) P-C4' energy: -128.889 flat angles C4'-P-C4' energy: -182.884 flat angles P-C4'-P energy: -122.245 tors. eta vs tors. theta energy: -219.275 Dist. restrs. and SS energy: 44.322 (S_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: 199 Temperature: 1.150000 Total energy: -2440.063849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2440.063849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2496.464597 (E_RNA) where: Base-Base interactions energy: -1716.921 where: short stacking energy: -727.662 Base-Backbone interact. energy: 1.830 local terms energy: -781.373748 where: bonds (distance) C4'-P energy: -144.635 bonds (distance) P-C4' energy: -131.950 flat angles C4'-P-C4' energy: -162.216 flat angles P-C4'-P energy: -113.752 tors. eta vs tors. theta energy: -228.820 Dist. restrs. and SS energy: 56.401 (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: 199 Temperature: 1.200000 Total energy: -2221.281475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.281475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.188062 (E_RNA) where: Base-Base interactions energy: -1578.703 where: short stacking energy: -649.150 Base-Backbone interact. energy: 7.041 local terms energy: -705.526013 where: bonds (distance) C4'-P energy: -136.587 bonds (distance) P-C4' energy: -140.215 flat angles C4'-P-C4' energy: -144.328 flat angles P-C4'-P energy: -93.859 tors. eta vs tors. theta energy: -190.537 Dist. restrs. and SS energy: 55.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -2141.306525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.306525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.656985 (E_RNA) where: Base-Base interactions energy: -1523.159 where: short stacking energy: -615.418 Base-Backbone interact. energy: 6.632 local terms energy: -676.130160 where: bonds (distance) C4'-P energy: -127.473 bonds (distance) P-C4' energy: -129.200 flat angles C4'-P-C4' energy: -141.904 flat angles P-C4'-P energy: -99.127 tors. eta vs tors. theta energy: -178.426 Dist. restrs. and SS energy: 51.350 (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: 7 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -2012.458312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.458312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.761461 (E_RNA) where: Base-Base interactions energy: -1417.721 where: short stacking energy: -565.472 Base-Backbone interact. energy: -3.111 local terms energy: -650.929525 where: bonds (distance) C4'-P energy: -114.699 bonds (distance) P-C4' energy: -129.880 flat angles C4'-P-C4' energy: -145.700 flat angles P-C4'-P energy: -90.132 tors. eta vs tors. theta energy: -170.519 Dist. restrs. and SS energy: 59.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -1902.924065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.924065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.707007 (E_RNA) where: Base-Base interactions energy: -1317.597 where: short stacking energy: -545.856 Base-Backbone interact. energy: 5.933 local terms energy: -651.043730 where: bonds (distance) C4'-P energy: -134.458 bonds (distance) P-C4' energy: -125.597 flat angles C4'-P-C4' energy: -146.701 flat angles P-C4'-P energy: -84.808 tors. eta vs tors. theta energy: -159.481 Dist. restrs. and SS energy: 59.783 (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: 3 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -2997.860252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2997.860252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3046.259818 (E_RNA) where: Base-Base interactions energy: -2091.685 where: short stacking energy: -904.555 Base-Backbone interact. energy: -2.511 local terms energy: -952.064586 where: bonds (distance) C4'-P energy: -169.107 bonds (distance) P-C4' energy: -159.815 flat angles C4'-P-C4' energy: -204.828 flat angles P-C4'-P energy: -147.801 tors. eta vs tors. theta energy: -270.514 Dist. restrs. and SS energy: 48.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -2911.145058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2911.145058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2956.037354 (E_RNA) where: Base-Base interactions energy: -2057.504 where: short stacking energy: -874.697 Base-Backbone interact. energy: -4.004 local terms energy: -894.529480 where: bonds (distance) C4'-P energy: -152.878 bonds (distance) P-C4' energy: -146.047 flat angles C4'-P-C4' energy: -190.697 flat angles P-C4'-P energy: -134.916 tors. eta vs tors. theta energy: -269.992 Dist. restrs. and SS energy: 44.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -2784.235646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2784.235646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2828.412251 (E_RNA) where: Base-Base interactions energy: -1958.343 where: short stacking energy: -832.816 Base-Backbone interact. energy: -3.300 local terms energy: -866.769714 where: bonds (distance) C4'-P energy: -151.567 bonds (distance) P-C4' energy: -140.553 flat angles C4'-P-C4' energy: -188.051 flat angles P-C4'-P energy: -123.168 tors. eta vs tors. theta energy: -263.430 Dist. restrs. and SS energy: 44.177 (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: 8 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -2642.246687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2642.246687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2704.007494 (E_RNA) where: Base-Base interactions energy: -1883.357 where: short stacking energy: -787.572 Base-Backbone interact. energy: 0.535 local terms energy: -821.185200 where: bonds (distance) C4'-P energy: -133.840 bonds (distance) P-C4' energy: -158.835 flat angles C4'-P-C4' energy: -178.240 flat angles P-C4'-P energy: -105.224 tors. eta vs tors. theta energy: -245.046 Dist. restrs. and SS energy: 61.761 (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: 6 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -2550.233628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2550.233628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2599.428629 (E_RNA) where: Base-Base interactions energy: -1816.858 where: short stacking energy: -743.952 Base-Backbone interact. energy: 0.115 local terms energy: -782.686032 where: bonds (distance) C4'-P energy: -131.667 bonds (distance) P-C4' energy: -142.245 flat angles C4'-P-C4' energy: -170.536 flat angles P-C4'-P energy: -114.792 tors. eta vs tors. theta energy: -223.445 Dist. restrs. and SS energy: 49.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -2427.215292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2427.215292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2477.014142 (E_RNA) where: Base-Base interactions energy: -1695.836 where: short stacking energy: -730.482 Base-Backbone interact. energy: 0.940 local terms energy: -782.118098 where: bonds (distance) C4'-P energy: -143.794 bonds (distance) P-C4' energy: -154.167 flat angles C4'-P-C4' energy: -170.570 flat angles P-C4'-P energy: -102.787 tors. eta vs tors. theta energy: -210.800 Dist. restrs. and SS energy: 49.799 (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: 9 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -2197.854917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.854917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.280084 (E_RNA) where: Base-Base interactions energy: -1566.815 where: short stacking energy: -649.387 Base-Backbone interact. energy: -4.689 local terms energy: -676.776209 where: bonds (distance) C4'-P energy: -128.639 bonds (distance) P-C4' energy: -130.056 flat angles C4'-P-C4' energy: -149.585 flat angles P-C4'-P energy: -84.301 tors. eta vs tors. theta energy: -184.195 Dist. restrs. and SS energy: 50.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -2080.030292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.030292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.686602 (E_RNA) where: Base-Base interactions energy: -1493.925 where: short stacking energy: -601.336 Base-Backbone interact. energy: -1.870 local terms energy: -656.891610 where: bonds (distance) C4'-P energy: -124.868 bonds (distance) P-C4' energy: -117.937 flat angles C4'-P-C4' energy: -156.261 flat angles P-C4'-P energy: -83.772 tors. eta vs tors. theta energy: -174.053 Dist. restrs. and SS energy: 72.656 (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: 10 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -2001.286353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.286353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.658474 (E_RNA) where: Base-Base interactions energy: -1394.029 where: short stacking energy: -570.013 Base-Backbone interact. energy: -0.173 local terms energy: -671.455704 where: bonds (distance) C4'-P energy: -135.818 bonds (distance) P-C4' energy: -138.842 flat angles C4'-P-C4' energy: -140.826 flat angles P-C4'-P energy: -82.767 tors. eta vs tors. theta energy: -173.202 Dist. restrs. and SS energy: 64.372 (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: 7 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -1922.771871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.771871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.051341 (E_RNA) where: Base-Base interactions energy: -1393.219 where: short stacking energy: -541.365 Base-Backbone interact. energy: 1.134 local terms energy: -585.965646 where: bonds (distance) C4'-P energy: -115.602 bonds (distance) P-C4' energy: -101.868 flat angles C4'-P-C4' energy: -132.791 flat angles P-C4'-P energy: -78.445 tors. eta vs tors. theta energy: -157.259 Dist. restrs. and SS energy: 55.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -2980.647104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2980.647104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3021.453732 (E_RNA) where: Base-Base interactions energy: -2129.099 where: short stacking energy: -854.697 Base-Backbone interact. energy: -1.230 local terms energy: -891.124831 where: bonds (distance) C4'-P energy: -154.776 bonds (distance) P-C4' energy: -161.337 flat angles C4'-P-C4' energy: -188.676 flat angles P-C4'-P energy: -125.957 tors. eta vs tors. theta energy: -260.379 Dist. restrs. and SS energy: 40.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -2877.431016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2877.431016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2928.264415 (E_RNA) where: Base-Base interactions energy: -2018.860 where: short stacking energy: -866.483 Base-Backbone interact. energy: -3.941 local terms energy: -905.463453 where: bonds (distance) C4'-P energy: -163.457 bonds (distance) P-C4' energy: -160.349 flat angles C4'-P-C4' energy: -180.637 flat angles P-C4'-P energy: -134.884 tors. eta vs tors. theta energy: -266.137 Dist. restrs. and SS energy: 50.833 (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: 5 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -2786.750099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2786.750099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2832.778907 (E_RNA) where: Base-Base interactions energy: -1960.265 where: short stacking energy: -825.019 Base-Backbone interact. energy: -1.533 local terms energy: -870.980997 where: bonds (distance) C4'-P energy: -142.916 bonds (distance) P-C4' energy: -151.683 flat angles C4'-P-C4' energy: -190.566 flat angles P-C4'-P energy: -127.988 tors. eta vs tors. theta energy: -257.828 Dist. restrs. and SS energy: 46.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -2655.330209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2655.330209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2716.904070 (E_RNA) where: Base-Base interactions energy: -1864.250 where: short stacking energy: -758.066 Base-Backbone interact. energy: -0.672 local terms energy: -851.981594 where: bonds (distance) C4'-P energy: -146.077 bonds (distance) P-C4' energy: -144.676 flat angles C4'-P-C4' energy: -181.209 flat angles P-C4'-P energy: -125.106 tors. eta vs tors. theta energy: -254.915 Dist. restrs. and SS energy: 61.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -2600.280982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2600.280982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2652.278512 (E_RNA) where: Base-Base interactions energy: -1850.998 where: short stacking energy: -750.639 Base-Backbone interact. energy: -4.264 local terms energy: -797.016298 where: bonds (distance) C4'-P energy: -147.545 bonds (distance) P-C4' energy: -130.644 flat angles C4'-P-C4' energy: -170.820 flat angles P-C4'-P energy: -114.196 tors. eta vs tors. theta energy: -233.811 Dist. restrs. and SS energy: 51.998 (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: 2 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -2437.745061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2437.745061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2485.233056 (E_RNA) where: Base-Base interactions energy: -1699.566 where: short stacking energy: -728.024 Base-Backbone interact. energy: -0.328 local terms energy: -785.339079 where: bonds (distance) C4'-P energy: -121.278 bonds (distance) P-C4' energy: -139.280 flat angles C4'-P-C4' energy: -181.000 flat angles P-C4'-P energy: -115.689 tors. eta vs tors. theta energy: -228.092 Dist. restrs. and SS energy: 47.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -2200.184111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.184111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.552747 (E_RNA) where: Base-Base interactions energy: -1522.066 where: short stacking energy: -662.131 Base-Backbone interact. energy: -1.720 local terms energy: -730.766877 where: bonds (distance) C4'-P energy: -146.811 bonds (distance) P-C4' energy: -120.469 flat angles C4'-P-C4' energy: -161.880 flat angles P-C4'-P energy: -114.748 tors. eta vs tors. theta energy: -186.858 Dist. restrs. and SS energy: 54.369 (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: 4 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -2063.180575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.180575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.473113 (E_RNA) where: Base-Base interactions energy: -1448.981 where: short stacking energy: -580.065 Base-Backbone interact. energy: 0.218 local terms energy: -663.710421 where: bonds (distance) C4'-P energy: -117.410 bonds (distance) P-C4' energy: -144.336 flat angles C4'-P-C4' energy: -161.806 flat angles P-C4'-P energy: -90.299 tors. eta vs tors. theta energy: -149.859 Dist. restrs. and SS energy: 49.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -1980.364455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.364455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.716503 (E_RNA) where: Base-Base interactions energy: -1364.820 where: short stacking energy: -596.712 Base-Backbone interact. energy: -2.764 local terms energy: -661.133427 where: bonds (distance) C4'-P energy: -119.788 bonds (distance) P-C4' energy: -139.683 flat angles C4'-P-C4' energy: -161.451 flat angles P-C4'-P energy: -83.082 tors. eta vs tors. theta energy: -157.129 Dist. restrs. and SS energy: 48.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -1974.752447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.752447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.260723 (E_RNA) where: Base-Base interactions energy: -1378.480 where: short stacking energy: -562.940 Base-Backbone interact. energy: -2.053 local terms energy: -658.727256 where: bonds (distance) C4'-P energy: -108.129 bonds (distance) P-C4' energy: -127.602 flat angles C4'-P-C4' energy: -161.908 flat angles P-C4'-P energy: -89.270 tors. eta vs tors. theta energy: -171.818 Dist. restrs. and SS energy: 64.508 (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: 3 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -2988.122612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2988.122612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3034.361176 (E_RNA) where: Base-Base interactions energy: -2142.022 where: short stacking energy: -890.160 Base-Backbone interact. energy: -2.472 local terms energy: -889.867577 where: bonds (distance) C4'-P energy: -140.389 bonds (distance) P-C4' energy: -153.841 flat angles C4'-P-C4' energy: -191.580 flat angles P-C4'-P energy: -124.289 tors. eta vs tors. theta energy: -279.769 Dist. restrs. and SS energy: 46.239 (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: 1 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -2839.756673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2839.756673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2888.694660 (E_RNA) where: Base-Base interactions energy: -1992.713 where: short stacking energy: -849.194 Base-Backbone interact. energy: -3.888 local terms energy: -892.093625 where: bonds (distance) C4'-P energy: -147.142 bonds (distance) P-C4' energy: -163.921 flat angles C4'-P-C4' energy: -188.327 flat angles P-C4'-P energy: -129.383 tors. eta vs tors. theta energy: -263.321 Dist. restrs. and SS energy: 48.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -2761.680584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2761.680584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2806.331921 (E_RNA) where: Base-Base interactions energy: -1945.343 where: short stacking energy: -814.101 Base-Backbone interact. energy: -2.469 local terms energy: -858.520046 where: bonds (distance) C4'-P energy: -143.614 bonds (distance) P-C4' energy: -157.391 flat angles C4'-P-C4' energy: -182.674 flat angles P-C4'-P energy: -125.415 tors. eta vs tors. theta energy: -249.426 Dist. restrs. and SS energy: 44.651 (S_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: -2649.505821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2649.505821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2704.817155 (E_RNA) where: Base-Base interactions energy: -1871.860 where: short stacking energy: -779.516 Base-Backbone interact. energy: -2.552 local terms energy: -830.404985 where: bonds (distance) C4'-P energy: -148.021 bonds (distance) P-C4' energy: -131.125 flat angles C4'-P-C4' energy: -179.105 flat angles P-C4'-P energy: -127.608 tors. eta vs tors. theta energy: -244.545 Dist. restrs. and SS energy: 55.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -2534.690699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2534.690699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2591.879441 (E_RNA) where: Base-Base interactions energy: -1777.242 where: short stacking energy: -733.724 Base-Backbone interact. energy: -2.417 local terms energy: -812.220564 where: bonds (distance) C4'-P energy: -131.049 bonds (distance) P-C4' energy: -151.984 flat angles C4'-P-C4' energy: -179.443 flat angles P-C4'-P energy: -115.512 tors. eta vs tors. theta energy: -234.232 Dist. restrs. and SS energy: 57.189 (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: 2 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -2448.480481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2448.480481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2497.071863 (E_RNA) where: Base-Base interactions energy: -1727.643 where: short stacking energy: -736.708 Base-Backbone interact. energy: 3.251 local terms energy: -772.679717 where: bonds (distance) C4'-P energy: -142.938 bonds (distance) P-C4' energy: -136.011 flat angles C4'-P-C4' energy: -165.165 flat angles P-C4'-P energy: -99.991 tors. eta vs tors. theta energy: -228.575 Dist. restrs. and SS energy: 48.591 (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: 202 Temperature: 1.200000 Total energy: -2229.954348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.954348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.163663 (E_RNA) where: Base-Base interactions energy: -1559.193 where: short stacking energy: -659.165 Base-Backbone interact. energy: -1.412 local terms energy: -723.558411 where: bonds (distance) C4'-P energy: -147.517 bonds (distance) P-C4' energy: -137.831 flat angles C4'-P-C4' energy: -154.689 flat angles P-C4'-P energy: -78.275 tors. eta vs tors. theta energy: -205.247 Dist. restrs. and SS energy: 54.209 (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: 4 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -2068.321333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.321333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.180467 (E_RNA) where: Base-Base interactions energy: -1454.867 where: short stacking energy: -608.099 Base-Backbone interact. energy: -3.836 local terms energy: -663.477883 where: bonds (distance) C4'-P energy: -122.777 bonds (distance) P-C4' energy: -113.153 flat angles C4'-P-C4' energy: -166.860 flat angles P-C4'-P energy: -76.953 tors. eta vs tors. theta energy: -183.734 Dist. restrs. and SS energy: 53.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -1926.314768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.314768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.697763 (E_RNA) where: Base-Base interactions energy: -1365.693 where: short stacking energy: -547.393 Base-Backbone interact. energy: -4.404 local terms energy: -609.600893 where: bonds (distance) C4'-P energy: -113.792 bonds (distance) P-C4' energy: -130.401 flat angles C4'-P-C4' energy: -137.109 flat angles P-C4'-P energy: -71.105 tors. eta vs tors. theta energy: -157.194 Dist. restrs. and SS energy: 53.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -1827.070454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.070454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.769985 (E_RNA) where: Base-Base interactions energy: -1282.036 where: short stacking energy: -563.957 Base-Backbone interact. energy: -3.869 local terms energy: -609.864549 where: bonds (distance) C4'-P energy: -114.964 bonds (distance) P-C4' energy: -134.940 flat angles C4'-P-C4' energy: -125.838 flat angles P-C4'-P energy: -82.578 tors. eta vs tors. theta energy: -151.545 Dist. restrs. and SS energy: 68.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -2975.357910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2975.357910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3018.958514 (E_RNA) where: Base-Base interactions energy: -2096.780 where: short stacking energy: -888.383 Base-Backbone interact. energy: -2.263 local terms energy: -919.914582 where: bonds (distance) C4'-P energy: -146.887 bonds (distance) P-C4' energy: -166.940 flat angles C4'-P-C4' energy: -192.198 flat angles P-C4'-P energy: -133.144 tors. eta vs tors. theta energy: -280.745 Dist. restrs. and SS energy: 43.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -2846.721624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2846.721624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2890.575414 (E_RNA) where: Base-Base interactions energy: -2035.436 where: short stacking energy: -877.026 Base-Backbone interact. energy: 1.407 local terms energy: -856.546861 where: bonds (distance) C4'-P energy: -149.665 bonds (distance) P-C4' energy: -149.573 flat angles C4'-P-C4' energy: -181.099 flat angles P-C4'-P energy: -112.146 tors. eta vs tors. theta energy: -264.064 Dist. restrs. and SS energy: 43.854 (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: 5 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -2782.107158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2782.107158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2829.405997 (E_RNA) where: Base-Base interactions energy: -1950.539 where: short stacking energy: -797.679 Base-Backbone interact. energy: -0.713 local terms energy: -878.153601 where: bonds (distance) C4'-P energy: -159.670 bonds (distance) P-C4' energy: -164.578 flat angles C4'-P-C4' energy: -165.533 flat angles P-C4'-P energy: -140.087 tors. eta vs tors. theta energy: -248.286 Dist. restrs. and SS energy: 47.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -2669.838856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2669.838856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2725.763162 (E_RNA) where: Base-Base interactions energy: -1879.032 where: short stacking energy: -800.253 Base-Backbone interact. energy: -0.757 local terms energy: -845.974891 where: bonds (distance) C4'-P energy: -127.342 bonds (distance) P-C4' energy: -162.469 flat angles C4'-P-C4' energy: -183.066 flat angles P-C4'-P energy: -124.866 tors. eta vs tors. theta energy: -248.232 Dist. restrs. and SS energy: 55.924 (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: 6 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -2517.281746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2517.281746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2573.627350 (E_RNA) where: Base-Base interactions energy: -1783.730 where: short stacking energy: -749.804 Base-Backbone interact. energy: 0.253 local terms energy: -790.150204 where: bonds (distance) C4'-P energy: -138.175 bonds (distance) P-C4' energy: -153.031 flat angles C4'-P-C4' energy: -173.869 flat angles P-C4'-P energy: -101.863 tors. eta vs tors. theta energy: -223.212 Dist. restrs. and SS energy: 56.346 (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: 2 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -2383.944270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.944270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2430.308646 (E_RNA) where: Base-Base interactions energy: -1672.965 where: short stacking energy: -721.919 Base-Backbone interact. energy: -3.374 local terms energy: -753.970040 where: bonds (distance) C4'-P energy: -128.999 bonds (distance) P-C4' energy: -146.260 flat angles C4'-P-C4' energy: -153.701 flat angles P-C4'-P energy: -105.499 tors. eta vs tors. theta energy: -219.511 Dist. restrs. and SS energy: 46.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -2232.374322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.374322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.162669 (E_RNA) where: Base-Base interactions energy: -1580.699 where: short stacking energy: -648.377 Base-Backbone interact. energy: -3.867 local terms energy: -692.596107 where: bonds (distance) C4'-P energy: -137.103 bonds (distance) P-C4' energy: -124.088 flat angles C4'-P-C4' energy: -145.052 flat angles P-C4'-P energy: -101.618 tors. eta vs tors. theta energy: -184.735 Dist. restrs. and SS energy: 44.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -2019.061143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.061143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.988453 (E_RNA) where: Base-Base interactions energy: -1408.017 where: short stacking energy: -602.071 Base-Backbone interact. energy: 4.324 local terms energy: -667.295432 where: bonds (distance) C4'-P energy: -116.022 bonds (distance) P-C4' energy: -151.070 flat angles C4'-P-C4' energy: -128.071 flat angles P-C4'-P energy: -88.508 tors. eta vs tors. theta energy: -183.623 Dist. restrs. and SS energy: 51.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -1963.348538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.348538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.811548 (E_RNA) where: Base-Base interactions energy: -1329.333 where: short stacking energy: -517.763 Base-Backbone interact. energy: -2.431 local terms energy: -689.047277 where: bonds (distance) C4'-P energy: -157.318 bonds (distance) P-C4' energy: -131.466 flat angles C4'-P-C4' energy: -158.268 flat angles P-C4'-P energy: -85.857 tors. eta vs tors. theta energy: -156.138 Dist. restrs. and SS energy: 57.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -1890.015541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.015541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.460258 (E_RNA) where: Base-Base interactions energy: -1310.540 where: short stacking energy: -553.333 Base-Backbone interact. energy: -0.416 local terms energy: -634.504299 where: bonds (distance) C4'-P energy: -107.198 bonds (distance) P-C4' energy: -126.261 flat angles C4'-P-C4' energy: -126.040 flat angles P-C4'-P energy: -109.489 tors. eta vs tors. theta energy: -165.516 Dist. restrs. and SS energy: 55.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -2960.160793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2960.160793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3007.005575 (E_RNA) where: Base-Base interactions energy: -2053.290 where: short stacking energy: -857.027 Base-Backbone interact. energy: -4.572 local terms energy: -949.143487 where: bonds (distance) C4'-P energy: -164.599 bonds (distance) P-C4' energy: -174.007 flat angles C4'-P-C4' energy: -196.067 flat angles P-C4'-P energy: -136.192 tors. eta vs tors. theta energy: -278.279 Dist. restrs. and SS energy: 46.845 (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: 1 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -2865.614989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2865.614989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2912.050797 (E_RNA) where: Base-Base interactions energy: -2028.001 where: short stacking energy: -847.835 Base-Backbone interact. energy: -5.355 local terms energy: -878.694129 where: bonds (distance) C4'-P energy: -158.422 bonds (distance) P-C4' energy: -151.483 flat angles C4'-P-C4' energy: -181.671 flat angles P-C4'-P energy: -125.727 tors. eta vs tors. theta energy: -261.392 Dist. restrs. and SS energy: 46.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -2759.727454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2759.727454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2807.659515 (E_RNA) where: Base-Base interactions energy: -1958.094 where: short stacking energy: -817.813 Base-Backbone interact. energy: -1.698 local terms energy: -847.867940 where: bonds (distance) C4'-P energy: -146.186 bonds (distance) P-C4' energy: -157.468 flat angles C4'-P-C4' energy: -175.326 flat angles P-C4'-P energy: -115.948 tors. eta vs tors. theta energy: -252.940 Dist. restrs. and SS energy: 47.932 (S_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: 204 Temperature: 1.050000 Total energy: -2643.741332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2643.741332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2693.510429 (E_RNA) where: Base-Base interactions energy: -1862.582 where: short stacking energy: -780.092 Base-Backbone interact. energy: 0.499 local terms energy: -831.426538 where: bonds (distance) C4'-P energy: -137.594 bonds (distance) P-C4' energy: -150.713 flat angles C4'-P-C4' energy: -172.407 flat angles P-C4'-P energy: -130.125 tors. eta vs tors. theta energy: -240.588 Dist. restrs. and SS energy: 49.769 (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: 204 Temperature: 1.100000 Total energy: -2494.716239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2494.716239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2540.699455 (E_RNA) where: Base-Base interactions energy: -1767.583 where: short stacking energy: -756.302 Base-Backbone interact. energy: -1.460 local terms energy: -771.657059 where: bonds (distance) C4'-P energy: -115.640 bonds (distance) P-C4' energy: -152.384 flat angles C4'-P-C4' energy: -167.947 flat angles P-C4'-P energy: -98.579 tors. eta vs tors. theta energy: -237.107 Dist. restrs. and SS energy: 45.983 (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: 204 Temperature: 1.150000 Total energy: -2409.113534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2409.113534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2456.136511 (E_RNA) where: Base-Base interactions energy: -1670.120 where: short stacking energy: -729.684 Base-Backbone interact. energy: -2.719 local terms energy: -783.297300 where: bonds (distance) C4'-P energy: -144.787 bonds (distance) P-C4' energy: -123.757 flat angles C4'-P-C4' energy: -172.926 flat angles P-C4'-P energy: -109.752 tors. eta vs tors. theta energy: -232.075 Dist. restrs. and SS energy: 47.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -2236.232068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.232068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.789968 (E_RNA) where: Base-Base interactions energy: -1557.339 where: short stacking energy: -646.381 Base-Backbone interact. energy: -0.071 local terms energy: -731.379101 where: bonds (distance) C4'-P energy: -144.868 bonds (distance) P-C4' energy: -128.270 flat angles C4'-P-C4' energy: -152.436 flat angles P-C4'-P energy: -106.928 tors. eta vs tors. theta energy: -198.878 Dist. restrs. and SS energy: 52.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -2001.823728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.823728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.869173 (E_RNA) where: Base-Base interactions energy: -1392.107 where: short stacking energy: -618.942 Base-Backbone interact. energy: -1.598 local terms energy: -671.164898 where: bonds (distance) C4'-P energy: -129.419 bonds (distance) P-C4' energy: -128.098 flat angles C4'-P-C4' energy: -137.000 flat angles P-C4'-P energy: -113.829 tors. eta vs tors. theta energy: -162.818 Dist. restrs. and SS energy: 63.045 (S_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: 204 Temperature: 1.300000 Total energy: -1942.946807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.946807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.606281 (E_RNA) where: Base-Base interactions energy: -1385.517 where: short stacking energy: -598.538 Base-Backbone interact. energy: -2.548 local terms energy: -614.540480 where: bonds (distance) C4'-P energy: -97.981 bonds (distance) P-C4' energy: -119.306 flat angles C4'-P-C4' energy: -157.188 flat angles P-C4'-P energy: -84.144 tors. eta vs tors. theta energy: -155.921 Dist. restrs. and SS energy: 59.659 (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: 10 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -1870.818986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.818986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.013909 (E_RNA) where: Base-Base interactions energy: -1308.273 where: short stacking energy: -559.960 Base-Backbone interact. energy: -1.101 local terms energy: -616.640212 where: bonds (distance) C4'-P energy: -110.282 bonds (distance) P-C4' energy: -115.245 flat angles C4'-P-C4' energy: -156.957 flat angles P-C4'-P energy: -84.834 tors. eta vs tors. theta energy: -149.323 Dist. restrs. and SS energy: 55.195 (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: 3 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -2972.610965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2972.610965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3020.347109 (E_RNA) where: Base-Base interactions energy: -2092.131 where: short stacking energy: -870.838 Base-Backbone interact. energy: -5.164 local terms energy: -923.052836 where: bonds (distance) C4'-P energy: -153.839 bonds (distance) P-C4' energy: -165.579 flat angles C4'-P-C4' energy: -199.555 flat angles P-C4'-P energy: -130.838 tors. eta vs tors. theta energy: -273.242 Dist. restrs. and SS energy: 47.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -2844.008165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2844.008165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2893.749455 (E_RNA) where: Base-Base interactions energy: -1991.532 where: short stacking energy: -854.482 Base-Backbone interact. energy: -0.904 local terms energy: -901.313286 where: bonds (distance) C4'-P energy: -151.648 bonds (distance) P-C4' energy: -153.880 flat angles C4'-P-C4' energy: -187.689 flat angles P-C4'-P energy: -136.811 tors. eta vs tors. theta energy: -271.285 Dist. restrs. and SS energy: 49.741 (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: 5 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -2783.561087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2783.561087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2831.256718 (E_RNA) where: Base-Base interactions energy: -1979.833 where: short stacking energy: -870.731 Base-Backbone interact. energy: -0.149 local terms energy: -851.275000 where: bonds (distance) C4'-P energy: -131.854 bonds (distance) P-C4' energy: -142.976 flat angles C4'-P-C4' energy: -181.404 flat angles P-C4'-P energy: -129.766 tors. eta vs tors. theta energy: -265.275 Dist. restrs. and SS energy: 47.696 (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: 8 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -2649.819532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2649.819532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2697.091715 (E_RNA) where: Base-Base interactions energy: -1867.088 where: short stacking energy: -795.986 Base-Backbone interact. energy: -2.885 local terms energy: -827.119318 where: bonds (distance) C4'-P energy: -135.169 bonds (distance) P-C4' energy: -134.133 flat angles C4'-P-C4' energy: -176.532 flat angles P-C4'-P energy: -121.653 tors. eta vs tors. theta energy: -259.632 Dist. restrs. and SS energy: 47.272 (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: 6 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -2571.714757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2571.714757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2618.394940 (E_RNA) where: Base-Base interactions energy: -1849.827 where: short stacking energy: -751.483 Base-Backbone interact. energy: -0.377 local terms energy: -768.190823 where: bonds (distance) C4'-P energy: -133.539 bonds (distance) P-C4' energy: -131.397 flat angles C4'-P-C4' energy: -176.809 flat angles P-C4'-P energy: -99.356 tors. eta vs tors. theta energy: -227.089 Dist. restrs. and SS energy: 46.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -2446.826331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2446.826331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2491.287259 (E_RNA) where: Base-Base interactions energy: -1731.613 where: short stacking energy: -739.977 Base-Backbone interact. energy: -0.306 local terms energy: -759.368808 where: bonds (distance) C4'-P energy: -123.868 bonds (distance) P-C4' energy: -111.084 flat angles C4'-P-C4' energy: -178.648 flat angles P-C4'-P energy: -105.950 tors. eta vs tors. theta energy: -239.818 Dist. restrs. and SS energy: 44.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -2247.374372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.374372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2297.822304 (E_RNA) where: Base-Base interactions energy: -1583.299 where: short stacking energy: -650.842 Base-Backbone interact. energy: 2.561 local terms energy: -717.084501 where: bonds (distance) C4'-P energy: -130.453 bonds (distance) P-C4' energy: -133.260 flat angles C4'-P-C4' energy: -163.856 flat angles P-C4'-P energy: -100.091 tors. eta vs tors. theta energy: -189.424 Dist. restrs. and SS energy: 50.448 (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: 4 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -2134.396015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.396015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.771315 (E_RNA) where: Base-Base interactions energy: -1515.511 where: short stacking energy: -616.687 Base-Backbone interact. energy: 1.449 local terms energy: -662.709311 where: bonds (distance) C4'-P energy: -107.218 bonds (distance) P-C4' energy: -139.897 flat angles C4'-P-C4' energy: -138.827 flat angles P-C4'-P energy: -94.781 tors. eta vs tors. theta energy: -181.987 Dist. restrs. and SS energy: 42.375 (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: 7 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -2028.341095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.341095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.988290 (E_RNA) where: Base-Base interactions energy: -1456.209 where: short stacking energy: -609.113 Base-Backbone interact. energy: -2.765 local terms energy: -628.014700 where: bonds (distance) C4'-P energy: -118.660 bonds (distance) P-C4' energy: -125.312 flat angles C4'-P-C4' energy: -127.996 flat angles P-C4'-P energy: -97.723 tors. eta vs tors. theta energy: -158.324 Dist. restrs. and SS energy: 58.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -1846.641366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.641366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.906860 (E_RNA) where: Base-Base interactions energy: -1297.338 where: short stacking energy: -549.437 Base-Backbone interact. energy: 4.310 local terms energy: -604.878840 where: bonds (distance) C4'-P energy: -113.562 bonds (distance) P-C4' energy: -124.458 flat angles C4'-P-C4' energy: -136.084 flat angles P-C4'-P energy: -82.342 tors. eta vs tors. theta energy: -148.432 Dist. restrs. and SS energy: 51.265 (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: 3 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -2970.235574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2970.235574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3017.109369 (E_RNA) where: Base-Base interactions energy: -2086.972 where: short stacking energy: -869.817 Base-Backbone interact. energy: -5.079 local terms energy: -925.057863 where: bonds (distance) C4'-P energy: -164.577 bonds (distance) P-C4' energy: -152.170 flat angles C4'-P-C4' energy: -191.870 flat angles P-C4'-P energy: -141.800 tors. eta vs tors. theta energy: -274.641 Dist. restrs. and SS energy: 46.874 (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: 1 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -2889.609743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2889.609743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2936.919028 (E_RNA) where: Base-Base interactions energy: -2035.312 where: short stacking energy: -880.245 Base-Backbone interact. energy: -2.190 local terms energy: -899.416945 where: bonds (distance) C4'-P energy: -168.444 bonds (distance) P-C4' energy: -141.645 flat angles C4'-P-C4' energy: -194.938 flat angles P-C4'-P energy: -124.969 tors. eta vs tors. theta energy: -269.422 Dist. restrs. and SS energy: 47.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -2787.302792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2787.302792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2835.990617 (E_RNA) where: Base-Base interactions energy: -1970.508 where: short stacking energy: -843.714 Base-Backbone interact. energy: -2.326 local terms energy: -863.156089 where: bonds (distance) C4'-P energy: -155.889 bonds (distance) P-C4' energy: -143.357 flat angles C4'-P-C4' energy: -182.510 flat angles P-C4'-P energy: -112.575 tors. eta vs tors. theta energy: -268.825 Dist. restrs. and SS energy: 48.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -2620.036812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2620.036812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2668.861252 (E_RNA) where: Base-Base interactions energy: -1843.012 where: short stacking energy: -773.000 Base-Backbone interact. energy: -3.804 local terms energy: -822.045557 where: bonds (distance) C4'-P energy: -136.118 bonds (distance) P-C4' energy: -149.115 flat angles C4'-P-C4' energy: -173.165 flat angles P-C4'-P energy: -121.288 tors. eta vs tors. theta energy: -242.359 Dist. restrs. and SS energy: 48.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -2555.573990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2555.573990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2605.622437 (E_RNA) where: Base-Base interactions energy: -1809.224 where: short stacking energy: -747.805 Base-Backbone interact. energy: -2.890 local terms energy: -793.508973 where: bonds (distance) C4'-P energy: -128.384 bonds (distance) P-C4' energy: -157.747 flat angles C4'-P-C4' energy: -157.318 flat angles P-C4'-P energy: -103.198 tors. eta vs tors. theta energy: -246.862 Dist. restrs. and SS energy: 50.048 (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: 2 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -2430.306826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2430.306826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2476.700657 (E_RNA) where: Base-Base interactions energy: -1715.420 where: short stacking energy: -752.700 Base-Backbone interact. energy: -2.060 local terms energy: -759.220358 where: bonds (distance) C4'-P energy: -127.753 bonds (distance) P-C4' energy: -128.458 flat angles C4'-P-C4' energy: -171.294 flat angles P-C4'-P energy: -101.208 tors. eta vs tors. theta energy: -230.507 Dist. restrs. and SS energy: 46.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -2222.023324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.023324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.029727 (E_RNA) where: Base-Base interactions energy: -1559.238 where: short stacking energy: -641.962 Base-Backbone interact. energy: -0.973 local terms energy: -723.819323 where: bonds (distance) C4'-P energy: -145.434 bonds (distance) P-C4' energy: -139.347 flat angles C4'-P-C4' energy: -167.583 flat angles P-C4'-P energy: -90.699 tors. eta vs tors. theta energy: -180.757 Dist. restrs. and SS energy: 62.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -2117.379374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.379374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.028951 (E_RNA) where: Base-Base interactions energy: -1535.054 where: short stacking energy: -614.380 Base-Backbone interact. energy: -0.695 local terms energy: -634.279916 where: bonds (distance) C4'-P energy: -117.237 bonds (distance) P-C4' energy: -114.151 flat angles C4'-P-C4' energy: -132.983 flat angles P-C4'-P energy: -91.721 tors. eta vs tors. theta energy: -178.187 Dist. restrs. and SS energy: 52.650 (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: 7 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -2027.540262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.540262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.429573 (E_RNA) where: Base-Base interactions energy: -1428.095 where: short stacking energy: -617.759 Base-Backbone interact. energy: -0.996 local terms energy: -644.338805 where: bonds (distance) C4'-P energy: -105.218 bonds (distance) P-C4' energy: -107.998 flat angles C4'-P-C4' energy: -145.947 flat angles P-C4'-P energy: -92.951 tors. eta vs tors. theta energy: -192.225 Dist. restrs. and SS energy: 45.889 (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: 206 Temperature: 1.350000 Total energy: -1842.537572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.537572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.090910 (E_RNA) where: Base-Base interactions energy: -1300.542 where: short stacking energy: -543.951 Base-Backbone interact. energy: -2.053 local terms energy: -602.496638 where: bonds (distance) C4'-P energy: -113.923 bonds (distance) P-C4' energy: -132.844 flat angles C4'-P-C4' energy: -133.991 flat angles P-C4'-P energy: -73.091 tors. eta vs tors. theta energy: -148.647 Dist. restrs. and SS energy: 62.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -2952.581603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2952.581603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2997.691197 (E_RNA) where: Base-Base interactions energy: -2083.339 where: short stacking energy: -872.486 Base-Backbone interact. energy: -1.855 local terms energy: -912.497173 where: bonds (distance) C4'-P energy: -153.941 bonds (distance) P-C4' energy: -160.778 flat angles C4'-P-C4' energy: -189.387 flat angles P-C4'-P energy: -137.153 tors. eta vs tors. theta energy: -271.238 Dist. restrs. and SS energy: 45.110 (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: 1 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -2856.654334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2856.654334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2904.904762 (E_RNA) where: Base-Base interactions energy: -2009.982 where: short stacking energy: -845.875 Base-Backbone interact. energy: -3.598 local terms energy: -891.324763 where: bonds (distance) C4'-P energy: -150.657 bonds (distance) P-C4' energy: -170.957 flat angles C4'-P-C4' energy: -186.407 flat angles P-C4'-P energy: -125.531 tors. eta vs tors. theta energy: -257.772 Dist. restrs. and SS energy: 48.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -2787.325743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2787.325743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2834.475357 (E_RNA) where: Base-Base interactions energy: -1992.023 where: short stacking energy: -864.754 Base-Backbone interact. energy: -2.706 local terms energy: -839.746736 where: bonds (distance) C4'-P energy: -148.646 bonds (distance) P-C4' energy: -139.051 flat angles C4'-P-C4' energy: -187.349 flat angles P-C4'-P energy: -117.041 tors. eta vs tors. theta energy: -247.659 Dist. restrs. and SS energy: 47.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -2610.841481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2610.841481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2658.931929 (E_RNA) where: Base-Base interactions energy: -1844.279 where: short stacking energy: -743.548 Base-Backbone interact. energy: 2.834 local terms energy: -817.487526 where: bonds (distance) C4'-P energy: -129.443 bonds (distance) P-C4' energy: -143.347 flat angles C4'-P-C4' energy: -178.067 flat angles P-C4'-P energy: -124.746 tors. eta vs tors. theta energy: -241.885 Dist. restrs. and SS energy: 48.090 (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: 8 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -2576.238649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2576.238649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2628.542004 (E_RNA) where: Base-Base interactions energy: -1824.353 where: short stacking energy: -770.180 Base-Backbone interact. energy: -1.021 local terms energy: -803.167625 where: bonds (distance) C4'-P energy: -142.106 bonds (distance) P-C4' energy: -139.892 flat angles C4'-P-C4' energy: -172.329 flat angles P-C4'-P energy: -101.967 tors. eta vs tors. theta energy: -246.873 Dist. restrs. and SS energy: 52.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -2429.910998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2429.910998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2472.020613 (E_RNA) where: Base-Base interactions energy: -1689.851 where: short stacking energy: -737.160 Base-Backbone interact. energy: -1.855 local terms energy: -780.313978 where: bonds (distance) C4'-P energy: -134.187 bonds (distance) P-C4' energy: -149.638 flat angles C4'-P-C4' energy: -173.650 flat angles P-C4'-P energy: -101.556 tors. eta vs tors. theta energy: -221.283 Dist. restrs. and SS energy: 42.110 (S_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: 207 Temperature: 1.200000 Total energy: -2264.284282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2264.284282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2309.993173 (E_RNA) where: Base-Base interactions energy: -1592.130 where: short stacking energy: -678.846 Base-Backbone interact. energy: 0.322 local terms energy: -718.185196 where: bonds (distance) C4'-P energy: -142.866 bonds (distance) P-C4' energy: -125.820 flat angles C4'-P-C4' energy: -153.195 flat angles P-C4'-P energy: -99.029 tors. eta vs tors. theta energy: -197.276 Dist. restrs. and SS energy: 45.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -2145.250667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.250667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.711099 (E_RNA) where: Base-Base interactions energy: -1509.342 where: short stacking energy: -625.124 Base-Backbone interact. energy: -3.833 local terms energy: -685.535886 where: bonds (distance) C4'-P energy: -148.485 bonds (distance) P-C4' energy: -132.114 flat angles C4'-P-C4' energy: -147.891 flat angles P-C4'-P energy: -92.167 tors. eta vs tors. theta energy: -164.878 Dist. restrs. and SS energy: 53.460 (S_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: 207 Temperature: 1.300000 Total energy: -2016.376802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.376802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.430950 (E_RNA) where: Base-Base interactions energy: -1386.967 where: short stacking energy: -587.954 Base-Backbone interact. energy: 0.370 local terms energy: -684.834742 where: bonds (distance) C4'-P energy: -143.478 bonds (distance) P-C4' energy: -113.899 flat angles C4'-P-C4' energy: -148.241 flat angles P-C4'-P energy: -101.430 tors. eta vs tors. theta energy: -177.786 Dist. restrs. and SS energy: 55.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -1867.946653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.946653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.599395 (E_RNA) where: Base-Base interactions energy: -1334.431 where: short stacking energy: -542.835 Base-Backbone interact. energy: -5.007 local terms energy: -591.161706 where: bonds (distance) C4'-P energy: -107.968 bonds (distance) P-C4' energy: -124.340 flat angles C4'-P-C4' energy: -127.707 flat angles P-C4'-P energy: -77.097 tors. eta vs tors. theta energy: -154.050 Dist. restrs. and SS energy: 62.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -2953.574161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2953.574161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2999.504449 (E_RNA) where: Base-Base interactions energy: -2086.543 where: short stacking energy: -886.188 Base-Backbone interact. energy: -3.960 local terms energy: -909.001300 where: bonds (distance) C4'-P energy: -152.822 bonds (distance) P-C4' energy: -160.419 flat angles C4'-P-C4' energy: -196.187 flat angles P-C4'-P energy: -136.458 tors. eta vs tors. theta energy: -263.116 Dist. restrs. and SS energy: 45.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -2884.110566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2884.110566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2932.044649 (E_RNA) where: Base-Base interactions energy: -2041.782 where: short stacking energy: -873.340 Base-Backbone interact. energy: -3.762 local terms energy: -886.500269 where: bonds (distance) C4'-P energy: -149.485 bonds (distance) P-C4' energy: -147.756 flat angles C4'-P-C4' energy: -191.509 flat angles P-C4'-P energy: -128.010 tors. eta vs tors. theta energy: -269.740 Dist. restrs. and SS energy: 47.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -2796.550217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2796.550217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2844.689088 (E_RNA) where: Base-Base interactions energy: -1966.827 where: short stacking energy: -836.643 Base-Backbone interact. energy: -2.819 local terms energy: -875.043242 where: bonds (distance) C4'-P energy: -141.655 bonds (distance) P-C4' energy: -165.349 flat angles C4'-P-C4' energy: -182.335 flat angles P-C4'-P energy: -117.746 tors. eta vs tors. theta energy: -267.958 Dist. restrs. and SS energy: 48.139 (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: 6 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -2674.092343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2674.092343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2723.004748 (E_RNA) where: Base-Base interactions energy: -1897.068 where: short stacking energy: -790.416 Base-Backbone interact. energy: -3.011 local terms energy: -822.925660 where: bonds (distance) C4'-P energy: -138.151 bonds (distance) P-C4' energy: -154.348 flat angles C4'-P-C4' energy: -190.501 flat angles P-C4'-P energy: -104.177 tors. eta vs tors. theta energy: -235.748 Dist. restrs. and SS energy: 48.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -2592.946156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2592.946156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2641.243573 (E_RNA) where: Base-Base interactions energy: -1855.655 where: short stacking energy: -776.561 Base-Backbone interact. energy: 0.218 local terms energy: -785.807077 where: bonds (distance) C4'-P energy: -142.324 bonds (distance) P-C4' energy: -132.491 flat angles C4'-P-C4' energy: -181.500 flat angles P-C4'-P energy: -91.740 tors. eta vs tors. theta energy: -237.752 Dist. restrs. and SS energy: 48.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -2382.771204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2382.771204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2431.144314 (E_RNA) where: Base-Base interactions energy: -1674.858 where: short stacking energy: -696.804 Base-Backbone interact. energy: -1.664 local terms energy: -754.622330 where: bonds (distance) C4'-P energy: -114.775 bonds (distance) P-C4' energy: -162.764 flat angles C4'-P-C4' energy: -152.837 flat angles P-C4'-P energy: -115.409 tors. eta vs tors. theta energy: -208.837 Dist. restrs. and SS energy: 48.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -2231.341905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.341905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.435145 (E_RNA) where: Base-Base interactions energy: -1565.214 where: short stacking energy: -676.934 Base-Backbone interact. energy: -2.048 local terms energy: -720.173886 where: bonds (distance) C4'-P energy: -129.981 bonds (distance) P-C4' energy: -130.311 flat angles C4'-P-C4' energy: -158.416 flat angles P-C4'-P energy: -101.517 tors. eta vs tors. theta energy: -199.949 Dist. restrs. and SS energy: 56.093 (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: 208 Temperature: 1.250000 Total energy: -2065.172161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.172161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.331253 (E_RNA) where: Base-Base interactions energy: -1446.576 where: short stacking energy: -588.537 Base-Backbone interact. energy: -2.089 local terms energy: -677.666389 where: bonds (distance) C4'-P energy: -140.570 bonds (distance) P-C4' energy: -137.696 flat angles C4'-P-C4' energy: -141.637 flat angles P-C4'-P energy: -88.559 tors. eta vs tors. theta energy: -169.205 Dist. restrs. and SS energy: 61.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -2060.705882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.705882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.055109 (E_RNA) where: Base-Base interactions energy: -1424.505 where: short stacking energy: -626.602 Base-Backbone interact. energy: 1.253 local terms energy: -694.802911 where: bonds (distance) C4'-P energy: -120.760 bonds (distance) P-C4' energy: -129.433 flat angles C4'-P-C4' energy: -151.601 flat angles P-C4'-P energy: -114.362 tors. eta vs tors. theta energy: -178.647 Dist. restrs. and SS energy: 57.349 (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: 10 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -1835.978832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.978832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.455667 (E_RNA) where: Base-Base interactions energy: -1264.052 where: short stacking energy: -517.236 Base-Backbone interact. energy: -2.147 local terms energy: -624.256820 where: bonds (distance) C4'-P energy: -132.210 bonds (distance) P-C4' energy: -117.035 flat angles C4'-P-C4' energy: -144.294 flat angles P-C4'-P energy: -77.523 tors. eta vs tors. theta energy: -153.195 Dist. restrs. and SS energy: 54.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -2975.682753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2975.682753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3021.430349 (E_RNA) where: Base-Base interactions energy: -2104.992 where: short stacking energy: -860.975 Base-Backbone interact. energy: -4.606 local terms energy: -911.832565 where: bonds (distance) C4'-P energy: -151.859 bonds (distance) P-C4' energy: -164.309 flat angles C4'-P-C4' energy: -192.084 flat angles P-C4'-P energy: -137.561 tors. eta vs tors. theta energy: -266.020 Dist. restrs. and SS energy: 45.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -2890.238990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2890.238990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2941.009235 (E_RNA) where: Base-Base interactions energy: -2049.297 where: short stacking energy: -859.737 Base-Backbone interact. energy: -4.591 local terms energy: -887.121894 where: bonds (distance) C4'-P energy: -156.127 bonds (distance) P-C4' energy: -170.724 flat angles C4'-P-C4' energy: -184.822 flat angles P-C4'-P energy: -121.091 tors. eta vs tors. theta energy: -254.359 Dist. restrs. and SS energy: 50.770 (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: 5 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -2816.300990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2816.300990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2864.677892 (E_RNA) where: Base-Base interactions energy: -1997.348 where: short stacking energy: -835.857 Base-Backbone interact. energy: -2.994 local terms energy: -864.336664 where: bonds (distance) C4'-P energy: -126.752 bonds (distance) P-C4' energy: -168.282 flat angles C4'-P-C4' energy: -172.512 flat angles P-C4'-P energy: -132.440 tors. eta vs tors. theta energy: -264.349 Dist. restrs. and SS energy: 48.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -2658.081158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2658.081158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2709.136713 (E_RNA) where: Base-Base interactions energy: -1897.880 where: short stacking energy: -786.584 Base-Backbone interact. energy: -2.393 local terms energy: -808.863659 where: bonds (distance) C4'-P energy: -142.087 bonds (distance) P-C4' energy: -127.845 flat angles C4'-P-C4' energy: -187.083 flat angles P-C4'-P energy: -111.907 tors. eta vs tors. theta energy: -239.942 Dist. restrs. and SS energy: 51.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -2587.850078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2587.850078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2636.707421 (E_RNA) where: Base-Base interactions energy: -1820.080 where: short stacking energy: -740.870 Base-Backbone interact. energy: -1.211 local terms energy: -815.417153 where: bonds (distance) C4'-P energy: -140.278 bonds (distance) P-C4' energy: -143.031 flat angles C4'-P-C4' energy: -172.221 flat angles P-C4'-P energy: -117.791 tors. eta vs tors. theta energy: -242.096 Dist. restrs. and SS energy: 48.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -2370.475627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2370.475627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2419.417794 (E_RNA) where: Base-Base interactions energy: -1672.483 where: short stacking energy: -693.130 Base-Backbone interact. energy: -2.847 local terms energy: -744.088536 where: bonds (distance) C4'-P energy: -126.532 bonds (distance) P-C4' energy: -141.952 flat angles C4'-P-C4' energy: -164.074 flat angles P-C4'-P energy: -101.099 tors. eta vs tors. theta energy: -210.432 Dist. restrs. and SS energy: 48.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -2248.564596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.564596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2296.985078 (E_RNA) where: Base-Base interactions energy: -1577.006 where: short stacking energy: -673.721 Base-Backbone interact. energy: -0.399 local terms energy: -719.579911 where: bonds (distance) C4'-P energy: -126.721 bonds (distance) P-C4' energy: -145.540 flat angles C4'-P-C4' energy: -160.367 flat angles P-C4'-P energy: -92.125 tors. eta vs tors. theta energy: -194.827 Dist. restrs. and SS energy: 48.420 (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: 209 Temperature: 1.250000 Total energy: -2076.883438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.883438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.517622 (E_RNA) where: Base-Base interactions energy: -1456.511 where: short stacking energy: -598.699 Base-Backbone interact. energy: 1.046 local terms energy: -679.052408 where: bonds (distance) C4'-P energy: -116.251 bonds (distance) P-C4' energy: -125.662 flat angles C4'-P-C4' energy: -161.185 flat angles P-C4'-P energy: -101.929 tors. eta vs tors. theta energy: -174.026 Dist. restrs. and SS energy: 57.634 (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: 7 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -1966.215644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.215644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.027812 (E_RNA) where: Base-Base interactions energy: -1390.629 where: short stacking energy: -582.774 Base-Backbone interact. energy: 1.126 local terms energy: -631.524858 where: bonds (distance) C4'-P energy: -106.700 bonds (distance) P-C4' energy: -125.872 flat angles C4'-P-C4' energy: -134.600 flat angles P-C4'-P energy: -103.166 tors. eta vs tors. theta energy: -161.187 Dist. restrs. and SS energy: 54.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -1829.939847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.939847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.923094 (E_RNA) where: Base-Base interactions energy: -1244.882 where: short stacking energy: -525.789 Base-Backbone interact. energy: 5.213 local terms energy: -647.254837 where: bonds (distance) C4'-P energy: -119.310 bonds (distance) P-C4' energy: -126.573 flat angles C4'-P-C4' energy: -143.490 flat angles P-C4'-P energy: -91.493 tors. eta vs tors. theta energy: -166.390 Dist. restrs. and SS energy: 56.983 (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: 3 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -2984.480312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2984.480312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3027.238079 (E_RNA) where: Base-Base interactions energy: -2103.101 where: short stacking energy: -889.021 Base-Backbone interact. energy: -1.084 local terms energy: -923.053125 where: bonds (distance) C4'-P energy: -148.151 bonds (distance) P-C4' energy: -162.555 flat angles C4'-P-C4' energy: -183.528 flat angles P-C4'-P energy: -154.108 tors. eta vs tors. theta energy: -274.711 Dist. restrs. and SS energy: 42.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -2897.855863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2897.855863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2943.677799 (E_RNA) where: Base-Base interactions energy: -2042.091 where: short stacking energy: -857.854 Base-Backbone interact. energy: -3.424 local terms energy: -898.162696 where: bonds (distance) C4'-P energy: -146.582 bonds (distance) P-C4' energy: -153.285 flat angles C4'-P-C4' energy: -189.944 flat angles P-C4'-P energy: -132.568 tors. eta vs tors. theta energy: -275.783 Dist. restrs. and SS energy: 45.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -2790.566800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2790.566800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2835.271637 (E_RNA) where: Base-Base interactions energy: -1954.019 where: short stacking energy: -837.336 Base-Backbone interact. energy: 3.410 local terms energy: -884.662426 where: bonds (distance) C4'-P energy: -160.350 bonds (distance) P-C4' energy: -160.657 flat angles C4'-P-C4' energy: -183.667 flat angles P-C4'-P energy: -120.663 tors. eta vs tors. theta energy: -259.326 Dist. restrs. and SS energy: 44.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -2674.448386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2674.448386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2724.907791 (E_RNA) where: Base-Base interactions energy: -1889.750 where: short stacking energy: -784.431 Base-Backbone interact. energy: -2.216 local terms energy: -832.942153 where: bonds (distance) C4'-P energy: -132.832 bonds (distance) P-C4' energy: -155.632 flat angles C4'-P-C4' energy: -179.350 flat angles P-C4'-P energy: -119.196 tors. eta vs tors. theta energy: -245.932 Dist. restrs. and SS energy: 50.459 (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: 210 Temperature: 1.100000 Total energy: -2566.684451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2566.684451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2615.708580 (E_RNA) where: Base-Base interactions energy: -1817.257 where: short stacking energy: -755.649 Base-Backbone interact. energy: -1.052 local terms energy: -797.398846 where: bonds (distance) C4'-P energy: -145.722 bonds (distance) P-C4' energy: -138.472 flat angles C4'-P-C4' energy: -170.924 flat angles P-C4'-P energy: -114.202 tors. eta vs tors. theta energy: -228.079 Dist. restrs. and SS energy: 49.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -2408.759864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2408.759864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2455.189481 (E_RNA) where: Base-Base interactions energy: -1689.339 where: short stacking energy: -716.931 Base-Backbone interact. energy: -2.868 local terms energy: -762.982644 where: bonds (distance) C4'-P energy: -120.675 bonds (distance) P-C4' energy: -145.699 flat angles C4'-P-C4' energy: -176.306 flat angles P-C4'-P energy: -108.097 tors. eta vs tors. theta energy: -212.206 Dist. restrs. and SS energy: 46.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -2270.401807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.401807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2318.883491 (E_RNA) where: Base-Base interactions energy: -1614.009 where: short stacking energy: -673.909 Base-Backbone interact. energy: -4.739 local terms energy: -700.134892 where: bonds (distance) C4'-P energy: -119.215 bonds (distance) P-C4' energy: -129.179 flat angles C4'-P-C4' energy: -146.863 flat angles P-C4'-P energy: -102.756 tors. eta vs tors. theta energy: -202.122 Dist. restrs. and SS energy: 48.482 (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: 4 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -2136.799949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.799949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.786929 (E_RNA) where: Base-Base interactions energy: -1522.502 where: short stacking energy: -628.079 Base-Backbone interact. energy: 2.632 local terms energy: -672.917061 where: bonds (distance) C4'-P energy: -123.859 bonds (distance) P-C4' energy: -118.574 flat angles C4'-P-C4' energy: -153.731 flat angles P-C4'-P energy: -102.282 tors. eta vs tors. theta energy: -174.471 Dist. restrs. and SS energy: 55.987 (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: 210 Temperature: 1.300000 Total energy: -1854.247763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.247763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.963487 (E_RNA) where: Base-Base interactions energy: -1323.163 where: short stacking energy: -535.584 Base-Backbone interact. energy: 2.349 local terms energy: -600.149579 where: bonds (distance) C4'-P energy: -122.305 bonds (distance) P-C4' energy: -115.455 flat angles C4'-P-C4' energy: -127.272 flat angles P-C4'-P energy: -90.053 tors. eta vs tors. theta energy: -145.065 Dist. restrs. and SS energy: 66.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -1980.855982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.855982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.023399 (E_RNA) where: Base-Base interactions energy: -1368.453 where: short stacking energy: -584.366 Base-Backbone interact. energy: -1.345 local terms energy: -677.224893 where: bonds (distance) C4'-P energy: -141.182 bonds (distance) P-C4' energy: -130.226 flat angles C4'-P-C4' energy: -153.623 flat angles P-C4'-P energy: -97.450 tors. eta vs tors. theta energy: -154.744 Dist. restrs. and SS energy: 66.167 (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: 3 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -2996.630270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2996.630270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3037.544461 (E_RNA) where: Base-Base interactions energy: -2122.257 where: short stacking energy: -868.720 Base-Backbone interact. energy: -3.976 local terms energy: -911.312124 where: bonds (distance) C4'-P energy: -162.084 bonds (distance) P-C4' energy: -162.296 flat angles C4'-P-C4' energy: -197.725 flat angles P-C4'-P energy: -125.529 tors. eta vs tors. theta energy: -263.677 Dist. restrs. and SS energy: 40.914 (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: 211 Temperature: 0.950000 Total energy: -2903.036671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2903.036671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2951.368673 (E_RNA) where: Base-Base interactions energy: -2054.886 where: short stacking energy: -848.542 Base-Backbone interact. energy: -2.233 local terms energy: -894.250462 where: bonds (distance) C4'-P energy: -151.816 bonds (distance) P-C4' energy: -153.261 flat angles C4'-P-C4' energy: -190.523 flat angles P-C4'-P energy: -133.475 tors. eta vs tors. theta energy: -265.175 Dist. restrs. and SS energy: 48.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -2782.011720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2782.011720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2832.836160 (E_RNA) where: Base-Base interactions energy: -1971.269 where: short stacking energy: -833.923 Base-Backbone interact. energy: 3.970 local terms energy: -865.537584 where: bonds (distance) C4'-P energy: -138.859 bonds (distance) P-C4' energy: -148.245 flat angles C4'-P-C4' energy: -184.972 flat angles P-C4'-P energy: -134.080 tors. eta vs tors. theta energy: -259.382 Dist. restrs. and SS energy: 50.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -2623.779770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2623.779770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2673.471070 (E_RNA) where: Base-Base interactions energy: -1864.320 where: short stacking energy: -804.976 Base-Backbone interact. energy: 2.165 local terms energy: -811.316088 where: bonds (distance) C4'-P energy: -155.270 bonds (distance) P-C4' energy: -132.426 flat angles C4'-P-C4' energy: -169.095 flat angles P-C4'-P energy: -110.369 tors. eta vs tors. theta energy: -244.157 Dist. restrs. and SS energy: 49.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -2592.779570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2592.779570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2640.768953 (E_RNA) where: Base-Base interactions energy: -1825.844 where: short stacking energy: -755.419 Base-Backbone interact. energy: -2.378 local terms energy: -812.546978 where: bonds (distance) C4'-P energy: -153.433 bonds (distance) P-C4' energy: -139.060 flat angles C4'-P-C4' energy: -180.515 flat angles P-C4'-P energy: -107.485 tors. eta vs tors. theta energy: -232.054 Dist. restrs. and SS energy: 47.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -2373.263868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2373.263868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2417.294832 (E_RNA) where: Base-Base interactions energy: -1662.656 where: short stacking energy: -708.431 Base-Backbone interact. energy: -1.901 local terms energy: -752.738036 where: bonds (distance) C4'-P energy: -137.781 bonds (distance) P-C4' energy: -131.481 flat angles C4'-P-C4' energy: -149.565 flat angles P-C4'-P energy: -113.631 tors. eta vs tors. theta energy: -220.280 Dist. restrs. and SS energy: 44.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -2316.702773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.702773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2359.807458 (E_RNA) where: Base-Base interactions energy: -1639.075 where: short stacking energy: -714.097 Base-Backbone interact. energy: -0.861 local terms energy: -719.871847 where: bonds (distance) C4'-P energy: -120.891 bonds (distance) P-C4' energy: -137.651 flat angles C4'-P-C4' energy: -160.394 flat angles P-C4'-P energy: -99.900 tors. eta vs tors. theta energy: -201.036 Dist. restrs. and SS energy: 43.105 (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: 4 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -2098.052696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.052696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.966549 (E_RNA) where: Base-Base interactions energy: -1474.152 where: short stacking energy: -620.476 Base-Backbone interact. energy: 0.896 local terms energy: -683.711110 where: bonds (distance) C4'-P energy: -131.953 bonds (distance) P-C4' energy: -136.879 flat angles C4'-P-C4' energy: -142.675 flat angles P-C4'-P energy: -97.290 tors. eta vs tors. theta energy: -174.914 Dist. restrs. and SS energy: 58.914 (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: 211 Temperature: 1.300000 Total energy: -1907.167217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.167217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.484344 (E_RNA) where: Base-Base interactions energy: -1321.530 where: short stacking energy: -546.109 Base-Backbone interact. energy: 4.555 local terms energy: -651.509454 where: bonds (distance) C4'-P energy: -123.287 bonds (distance) P-C4' energy: -125.119 flat angles C4'-P-C4' energy: -149.025 flat angles P-C4'-P energy: -96.183 tors. eta vs tors. theta energy: -157.896 Dist. restrs. and SS energy: 61.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -1936.515299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.515299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.657250 (E_RNA) where: Base-Base interactions energy: -1377.002 where: short stacking energy: -539.436 Base-Backbone interact. energy: -0.338 local terms energy: -615.316747 where: bonds (distance) C4'-P energy: -112.129 bonds (distance) P-C4' energy: -118.731 flat angles C4'-P-C4' energy: -144.810 flat angles P-C4'-P energy: -79.140 tors. eta vs tors. theta energy: -160.507 Dist. restrs. and SS energy: 56.142 (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: 3 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -2990.321270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2990.321270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3035.175093 (E_RNA) where: Base-Base interactions energy: -2109.629 where: short stacking energy: -884.151 Base-Backbone interact. energy: -2.120 local terms energy: -923.425444 where: bonds (distance) C4'-P energy: -161.335 bonds (distance) P-C4' energy: -157.447 flat angles C4'-P-C4' energy: -186.747 flat angles P-C4'-P energy: -147.672 tors. eta vs tors. theta energy: -270.224 Dist. restrs. and SS energy: 44.854 (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: 1 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -2892.854938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2892.854938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2939.533364 (E_RNA) where: Base-Base interactions energy: -2039.599 where: short stacking energy: -879.077 Base-Backbone interact. energy: -1.383 local terms energy: -898.551359 where: bonds (distance) C4'-P energy: -158.564 bonds (distance) P-C4' energy: -160.124 flat angles C4'-P-C4' energy: -173.546 flat angles P-C4'-P energy: -138.446 tors. eta vs tors. theta energy: -267.870 Dist. restrs. and SS energy: 46.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -2783.035279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2783.035279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2830.189840 (E_RNA) where: Base-Base interactions energy: -1960.807 where: short stacking energy: -822.084 Base-Backbone interact. energy: -4.068 local terms energy: -865.314782 where: bonds (distance) C4'-P energy: -160.147 bonds (distance) P-C4' energy: -139.613 flat angles C4'-P-C4' energy: -179.039 flat angles P-C4'-P energy: -130.159 tors. eta vs tors. theta energy: -256.357 Dist. restrs. and SS energy: 47.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -2608.704038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2608.704038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2658.064665 (E_RNA) where: Base-Base interactions energy: -1865.833 where: short stacking energy: -782.232 Base-Backbone interact. energy: -3.690 local terms energy: -788.541523 where: bonds (distance) C4'-P energy: -141.005 bonds (distance) P-C4' energy: -118.497 flat angles C4'-P-C4' energy: -179.224 flat angles P-C4'-P energy: -105.698 tors. eta vs tors. theta energy: -244.118 Dist. restrs. and SS energy: 49.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -2606.795075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2606.795075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2651.284680 (E_RNA) where: Base-Base interactions energy: -1843.061 where: short stacking energy: -772.035 Base-Backbone interact. energy: -0.962 local terms energy: -807.262213 where: bonds (distance) C4'-P energy: -135.255 bonds (distance) P-C4' energy: -135.487 flat angles C4'-P-C4' energy: -172.659 flat angles P-C4'-P energy: -121.802 tors. eta vs tors. theta energy: -242.060 Dist. restrs. and SS energy: 44.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -2414.811397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2414.811397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2460.646349 (E_RNA) where: Base-Base interactions energy: -1690.725 where: short stacking energy: -758.091 Base-Backbone interact. energy: -2.108 local terms energy: -767.813985 where: bonds (distance) C4'-P energy: -156.358 bonds (distance) P-C4' energy: -118.247 flat angles C4'-P-C4' energy: -158.223 flat angles P-C4'-P energy: -103.264 tors. eta vs tors. theta energy: -231.723 Dist. restrs. and SS energy: 45.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -2308.115020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.115020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2354.554180 (E_RNA) where: Base-Base interactions energy: -1625.677 where: short stacking energy: -708.390 Base-Backbone interact. energy: -1.199 local terms energy: -727.677891 where: bonds (distance) C4'-P energy: -124.488 bonds (distance) P-C4' energy: -129.626 flat angles C4'-P-C4' energy: -174.426 flat angles P-C4'-P energy: -82.482 tors. eta vs tors. theta energy: -216.655 Dist. restrs. and SS energy: 46.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -2178.406748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.406748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.893202 (E_RNA) where: Base-Base interactions energy: -1564.008 where: short stacking energy: -620.812 Base-Backbone interact. energy: -1.223 local terms energy: -668.662112 where: bonds (distance) C4'-P energy: -118.848 bonds (distance) P-C4' energy: -136.214 flat angles C4'-P-C4' energy: -143.557 flat angles P-C4'-P energy: -89.038 tors. eta vs tors. theta energy: -181.005 Dist. restrs. and SS energy: 55.486 (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: 10 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -1911.407224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.407224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.873802 (E_RNA) where: Base-Base interactions energy: -1331.925 where: short stacking energy: -515.832 Base-Backbone interact. energy: -0.605 local terms energy: -637.343806 where: bonds (distance) C4'-P energy: -141.933 bonds (distance) P-C4' energy: -109.170 flat angles C4'-P-C4' energy: -150.067 flat angles P-C4'-P energy: -90.830 tors. eta vs tors. theta energy: -145.344 Dist. restrs. and SS energy: 58.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -1775.997070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.997070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.784450 (E_RNA) where: Base-Base interactions energy: -1271.954 where: short stacking energy: -490.502 Base-Backbone interact. energy: 3.718 local terms energy: -572.548610 where: bonds (distance) C4'-P energy: -120.075 bonds (distance) P-C4' energy: -120.915 flat angles C4'-P-C4' energy: -132.398 flat angles P-C4'-P energy: -77.307 tors. eta vs tors. theta energy: -121.853 Dist. restrs. and SS energy: 64.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -2974.519916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2974.519916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3015.732071 (E_RNA) where: Base-Base interactions energy: -2083.543 where: short stacking energy: -858.987 Base-Backbone interact. energy: -6.294 local terms energy: -925.895170 where: bonds (distance) C4'-P energy: -147.763 bonds (distance) P-C4' energy: -168.499 flat angles C4'-P-C4' energy: -194.686 flat angles P-C4'-P energy: -137.937 tors. eta vs tors. theta energy: -277.010 Dist. restrs. and SS energy: 41.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -2845.214536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2845.214536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2891.287849 (E_RNA) where: Base-Base interactions energy: -1982.541 where: short stacking energy: -860.595 Base-Backbone interact. energy: -2.442 local terms energy: -906.304359 where: bonds (distance) C4'-P energy: -154.815 bonds (distance) P-C4' energy: -159.861 flat angles C4'-P-C4' energy: -200.062 flat angles P-C4'-P energy: -132.594 tors. eta vs tors. theta energy: -258.972 Dist. restrs. and SS energy: 46.073 (S_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: -2819.925127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2819.925127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2868.995578 (E_RNA) where: Base-Base interactions energy: -1994.105 where: short stacking energy: -850.644 Base-Backbone interact. energy: -2.486 local terms energy: -872.404775 where: bonds (distance) C4'-P energy: -161.201 bonds (distance) P-C4' energy: -142.942 flat angles C4'-P-C4' energy: -180.760 flat angles P-C4'-P energy: -126.281 tors. eta vs tors. theta energy: -261.221 Dist. restrs. and SS energy: 49.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -2631.425488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2631.425488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2680.372000 (E_RNA) where: Base-Base interactions energy: -1861.240 where: short stacking energy: -748.717 Base-Backbone interact. energy: 0.322 local terms energy: -819.454619 where: bonds (distance) C4'-P energy: -143.313 bonds (distance) P-C4' energy: -150.755 flat angles C4'-P-C4' energy: -167.988 flat angles P-C4'-P energy: -122.496 tors. eta vs tors. theta energy: -234.903 Dist. restrs. and SS energy: 48.947 (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: 6 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -2591.276512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2591.276512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2644.464098 (E_RNA) where: Base-Base interactions energy: -1842.798 where: short stacking energy: -800.531 Base-Backbone interact. energy: 1.216 local terms energy: -802.882902 where: bonds (distance) C4'-P energy: -154.091 bonds (distance) P-C4' energy: -128.220 flat angles C4'-P-C4' energy: -174.175 flat angles P-C4'-P energy: -106.294 tors. eta vs tors. theta energy: -240.103 Dist. restrs. and SS energy: 53.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -2390.329048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2390.329048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.299523 (E_RNA) where: Base-Base interactions energy: -1652.623 where: short stacking energy: -716.476 Base-Backbone interact. energy: 1.838 local terms energy: -787.514817 where: bonds (distance) C4'-P energy: -149.290 bonds (distance) P-C4' energy: -154.914 flat angles C4'-P-C4' energy: -164.438 flat angles P-C4'-P energy: -116.767 tors. eta vs tors. theta energy: -202.105 Dist. restrs. and SS energy: 47.970 (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: 9 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -2296.489391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2296.489391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2350.682175 (E_RNA) where: Base-Base interactions energy: -1602.628 where: short stacking energy: -661.809 Base-Backbone interact. energy: -2.689 local terms energy: -745.365388 where: bonds (distance) C4'-P energy: -135.375 bonds (distance) P-C4' energy: -143.851 flat angles C4'-P-C4' energy: -159.118 flat angles P-C4'-P energy: -102.459 tors. eta vs tors. theta energy: -204.563 Dist. restrs. and SS energy: 54.193 (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: 4 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -2200.293189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.293189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.838714 (E_RNA) where: Base-Base interactions energy: -1557.657 where: short stacking energy: -640.584 Base-Backbone interact. energy: -2.651 local terms energy: -698.530664 where: bonds (distance) C4'-P energy: -136.044 bonds (distance) P-C4' energy: -119.134 flat angles C4'-P-C4' energy: -161.691 flat angles P-C4'-P energy: -104.372 tors. eta vs tors. theta energy: -177.290 Dist. restrs. and SS energy: 58.546 (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: 10 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -1945.419968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.419968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.261602 (E_RNA) where: Base-Base interactions energy: -1385.359 where: short stacking energy: -555.867 Base-Backbone interact. energy: 1.520 local terms energy: -623.423065 where: bonds (distance) C4'-P energy: -115.157 bonds (distance) P-C4' energy: -130.820 flat angles C4'-P-C4' energy: -132.975 flat angles P-C4'-P energy: -81.110 tors. eta vs tors. theta energy: -163.361 Dist. restrs. and SS energy: 61.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -1770.408150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.408150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.305041 (E_RNA) where: Base-Base interactions energy: -1272.061 where: short stacking energy: -521.269 Base-Backbone interact. energy: 2.237 local terms energy: -568.481533 where: bonds (distance) C4'-P energy: -97.088 bonds (distance) P-C4' energy: -128.904 flat angles C4'-P-C4' energy: -143.700 flat angles P-C4'-P energy: -78.944 tors. eta vs tors. theta energy: -119.845 Dist. restrs. and SS energy: 67.897 (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: 3 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -2951.730394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2951.730394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2996.177983 (E_RNA) where: Base-Base interactions energy: -2098.813 where: short stacking energy: -877.181 Base-Backbone interact. energy: -2.085 local terms energy: -895.279205 where: bonds (distance) C4'-P energy: -155.805 bonds (distance) P-C4' energy: -170.738 flat angles C4'-P-C4' energy: -185.792 flat angles P-C4'-P energy: -119.667 tors. eta vs tors. theta energy: -263.277 Dist. restrs. and SS energy: 44.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -2822.814135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2822.814135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2862.185973 (E_RNA) where: Base-Base interactions energy: -1979.789 where: short stacking energy: -837.318 Base-Backbone interact. energy: -1.616 local terms energy: -880.780486 where: bonds (distance) C4'-P energy: -160.610 bonds (distance) P-C4' energy: -158.174 flat angles C4'-P-C4' energy: -185.137 flat angles P-C4'-P energy: -116.781 tors. eta vs tors. theta energy: -260.078 Dist. restrs. and SS energy: 39.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -2837.256003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2837.256003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2884.683306 (E_RNA) where: Base-Base interactions energy: -2003.657 where: short stacking energy: -841.580 Base-Backbone interact. energy: 0.058 local terms energy: -881.084768 where: bonds (distance) C4'-P energy: -126.229 bonds (distance) P-C4' energy: -151.905 flat angles C4'-P-C4' energy: -195.109 flat angles P-C4'-P energy: -138.631 tors. eta vs tors. theta energy: -269.211 Dist. restrs. and SS energy: 47.427 (S_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: 214 Temperature: 1.050000 Total energy: -2627.098757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2627.098757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2680.967244 (E_RNA) where: Base-Base interactions energy: -1847.629 where: short stacking energy: -781.238 Base-Backbone interact. energy: -3.330 local terms energy: -830.008253 where: bonds (distance) C4'-P energy: -147.888 bonds (distance) P-C4' energy: -159.923 flat angles C4'-P-C4' energy: -163.662 flat angles P-C4'-P energy: -117.949 tors. eta vs tors. theta energy: -240.586 Dist. restrs. and SS energy: 53.868 (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: 6 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -2558.986017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2558.986017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2608.671145 (E_RNA) where: Base-Base interactions energy: -1797.711 where: short stacking energy: -735.874 Base-Backbone interact. energy: -5.951 local terms energy: -805.009522 where: bonds (distance) C4'-P energy: -148.299 bonds (distance) P-C4' energy: -142.973 flat angles C4'-P-C4' energy: -171.241 flat angles P-C4'-P energy: -104.647 tors. eta vs tors. theta energy: -237.850 Dist. restrs. and SS energy: 49.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -2443.821425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2443.821425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2490.349886 (E_RNA) where: Base-Base interactions energy: -1707.169 where: short stacking energy: -736.568 Base-Backbone interact. energy: -2.117 local terms energy: -781.064049 where: bonds (distance) C4'-P energy: -134.955 bonds (distance) P-C4' energy: -146.559 flat angles C4'-P-C4' energy: -156.828 flat angles P-C4'-P energy: -107.954 tors. eta vs tors. theta energy: -234.768 Dist. restrs. and SS energy: 46.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -2282.428317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.428317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2331.636831 (E_RNA) where: Base-Base interactions energy: -1620.165 where: short stacking energy: -679.287 Base-Backbone interact. energy: -1.622 local terms energy: -709.849181 where: bonds (distance) C4'-P energy: -122.949 bonds (distance) P-C4' energy: -115.025 flat angles C4'-P-C4' energy: -160.216 flat angles P-C4'-P energy: -100.115 tors. eta vs tors. theta energy: -211.544 Dist. restrs. and SS energy: 49.209 (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: 4 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -2178.300336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.300336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.411282 (E_RNA) where: Base-Base interactions energy: -1537.925 where: short stacking energy: -618.273 Base-Backbone interact. energy: -2.488 local terms energy: -690.997990 where: bonds (distance) C4'-P energy: -112.560 bonds (distance) P-C4' energy: -137.255 flat angles C4'-P-C4' energy: -156.435 flat angles P-C4'-P energy: -101.738 tors. eta vs tors. theta energy: -183.010 Dist. restrs. and SS energy: 53.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -1961.188027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.188027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.142122 (E_RNA) where: Base-Base interactions energy: -1355.057 where: short stacking energy: -551.179 Base-Backbone interact. energy: 0.093 local terms energy: -661.177954 where: bonds (distance) C4'-P energy: -130.705 bonds (distance) P-C4' energy: -129.821 flat angles C4'-P-C4' energy: -137.183 flat angles P-C4'-P energy: -101.988 tors. eta vs tors. theta energy: -161.481 Dist. restrs. and SS energy: 54.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -1860.205770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.205770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.823331 (E_RNA) where: Base-Base interactions energy: -1314.873 where: short stacking energy: -544.600 Base-Backbone interact. energy: 2.166 local terms energy: -616.116948 where: bonds (distance) C4'-P energy: -103.576 bonds (distance) P-C4' energy: -138.660 flat angles C4'-P-C4' energy: -138.367 flat angles P-C4'-P energy: -90.493 tors. eta vs tors. theta energy: -145.019 Dist. restrs. and SS energy: 68.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -2955.376383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2955.376383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3000.167182 (E_RNA) where: Base-Base interactions energy: -2078.962 where: short stacking energy: -873.674 Base-Backbone interact. energy: -4.539 local terms energy: -916.666320 where: bonds (distance) C4'-P energy: -156.685 bonds (distance) P-C4' energy: -164.837 flat angles C4'-P-C4' energy: -190.488 flat angles P-C4'-P energy: -135.835 tors. eta vs tors. theta energy: -268.822 Dist. restrs. and SS energy: 44.791 (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: 5 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -2863.521884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2863.521884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2909.037154 (E_RNA) where: Base-Base interactions energy: -2023.874 where: short stacking energy: -850.094 Base-Backbone interact. energy: -2.304 local terms energy: -882.858835 where: bonds (distance) C4'-P energy: -137.800 bonds (distance) P-C4' energy: -168.572 flat angles C4'-P-C4' energy: -187.884 flat angles P-C4'-P energy: -125.613 tors. eta vs tors. theta energy: -262.990 Dist. restrs. and SS energy: 45.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -2805.197776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2805.197776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2851.428989 (E_RNA) where: Base-Base interactions energy: -1969.775 where: short stacking energy: -827.577 Base-Backbone interact. energy: -2.659 local terms energy: -878.994856 where: bonds (distance) C4'-P energy: -148.591 bonds (distance) P-C4' energy: -161.129 flat angles C4'-P-C4' energy: -195.974 flat angles P-C4'-P energy: -123.301 tors. eta vs tors. theta energy: -249.999 Dist. restrs. and SS energy: 46.231 (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: 8 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -2638.983953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2638.983953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2686.447276 (E_RNA) where: Base-Base interactions energy: -1882.618 where: short stacking energy: -795.874 Base-Backbone interact. energy: -3.426 local terms energy: -800.402720 where: bonds (distance) C4'-P energy: -147.070 bonds (distance) P-C4' energy: -134.817 flat angles C4'-P-C4' energy: -173.058 flat angles P-C4'-P energy: -107.138 tors. eta vs tors. theta energy: -238.320 Dist. restrs. and SS energy: 47.463 (S_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: -2597.796175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2597.796175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2648.439934 (E_RNA) where: Base-Base interactions energy: -1845.157 where: short stacking energy: -746.240 Base-Backbone interact. energy: 2.496 local terms energy: -805.779582 where: bonds (distance) C4'-P energy: -127.097 bonds (distance) P-C4' energy: -149.099 flat angles C4'-P-C4' energy: -174.167 flat angles P-C4'-P energy: -124.293 tors. eta vs tors. theta energy: -231.124 Dist. restrs. and SS energy: 50.644 (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: 2 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -2456.268646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.268646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2504.215637 (E_RNA) where: Base-Base interactions energy: -1731.660 where: short stacking energy: -721.338 Base-Backbone interact. energy: 0.534 local terms energy: -773.089086 where: bonds (distance) C4'-P energy: -121.281 bonds (distance) P-C4' energy: -144.148 flat angles C4'-P-C4' energy: -162.829 flat angles P-C4'-P energy: -109.638 tors. eta vs tors. theta energy: -235.193 Dist. restrs. and SS energy: 47.947 (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: 9 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -2324.372914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2324.372914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2373.200409 (E_RNA) where: Base-Base interactions energy: -1627.443 where: short stacking energy: -702.769 Base-Backbone interact. energy: 0.576 local terms energy: -746.333072 where: bonds (distance) C4'-P energy: -149.343 bonds (distance) P-C4' energy: -132.467 flat angles C4'-P-C4' energy: -157.060 flat angles P-C4'-P energy: -95.614 tors. eta vs tors. theta energy: -211.849 Dist. restrs. and SS energy: 48.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -2148.287646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.287646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.845612 (E_RNA) where: Base-Base interactions energy: -1519.803 where: short stacking energy: -633.984 Base-Backbone interact. energy: -3.368 local terms energy: -682.674476 where: bonds (distance) C4'-P energy: -117.751 bonds (distance) P-C4' energy: -145.405 flat angles C4'-P-C4' energy: -142.835 flat angles P-C4'-P energy: -106.897 tors. eta vs tors. theta energy: -169.786 Dist. restrs. and SS energy: 57.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -1919.058409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.058409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.486008 (E_RNA) where: Base-Base interactions energy: -1364.882 where: short stacking energy: -577.842 Base-Backbone interact. energy: 1.259 local terms energy: -619.862701 where: bonds (distance) C4'-P energy: -108.121 bonds (distance) P-C4' energy: -119.235 flat angles C4'-P-C4' energy: -147.707 flat angles P-C4'-P energy: -76.687 tors. eta vs tors. theta energy: -168.114 Dist. restrs. and SS energy: 64.428 (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: 215 Temperature: 1.350000 Total energy: -1840.170740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.170740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.374390 (E_RNA) where: Base-Base interactions energy: -1275.593 where: short stacking energy: -524.186 Base-Backbone interact. energy: -1.662 local terms energy: -614.120217 where: bonds (distance) C4'-P energy: -124.740 bonds (distance) P-C4' energy: -100.788 flat angles C4'-P-C4' energy: -148.953 flat angles P-C4'-P energy: -85.166 tors. eta vs tors. theta energy: -154.473 Dist. restrs. and SS energy: 51.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -2955.029531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2955.029531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3004.565351 (E_RNA) where: Base-Base interactions energy: -2101.911 where: short stacking energy: -887.297 Base-Backbone interact. energy: -2.051 local terms energy: -900.602943 where: bonds (distance) C4'-P energy: -154.277 bonds (distance) P-C4' energy: -161.216 flat angles C4'-P-C4' energy: -189.024 flat angles P-C4'-P energy: -133.238 tors. eta vs tors. theta energy: -262.849 Dist. restrs. and SS energy: 49.536 (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: 5 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -2852.679490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2852.679490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2899.989641 (E_RNA) where: Base-Base interactions energy: -1984.326 where: short stacking energy: -846.006 Base-Backbone interact. energy: -2.097 local terms energy: -913.566727 where: bonds (distance) C4'-P energy: -157.682 bonds (distance) P-C4' energy: -166.647 flat angles C4'-P-C4' energy: -191.787 flat angles P-C4'-P energy: -132.030 tors. eta vs tors. theta energy: -265.421 Dist. restrs. and SS energy: 47.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -2826.989885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2826.989885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2873.966166 (E_RNA) where: Base-Base interactions energy: -1988.320 where: short stacking energy: -859.545 Base-Backbone interact. energy: -0.160 local terms energy: -885.485829 where: bonds (distance) C4'-P energy: -144.807 bonds (distance) P-C4' energy: -156.411 flat angles C4'-P-C4' energy: -181.293 flat angles P-C4'-P energy: -133.153 tors. eta vs tors. theta energy: -269.821 Dist. restrs. and SS energy: 46.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -2638.514084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2638.514084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2689.946649 (E_RNA) where: Base-Base interactions energy: -1881.280 where: short stacking energy: -799.217 Base-Backbone interact. energy: 2.550 local terms energy: -811.216891 where: bonds (distance) C4'-P energy: -129.951 bonds (distance) P-C4' energy: -147.912 flat angles C4'-P-C4' energy: -173.969 flat angles P-C4'-P energy: -121.379 tors. eta vs tors. theta energy: -238.006 Dist. restrs. and SS energy: 51.433 (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: 6 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -2584.275219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2584.275219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2635.253971 (E_RNA) where: Base-Base interactions energy: -1874.987 where: short stacking energy: -771.248 Base-Backbone interact. energy: 9.670 local terms energy: -769.937012 where: bonds (distance) C4'-P energy: -133.315 bonds (distance) P-C4' energy: -146.314 flat angles C4'-P-C4' energy: -151.527 flat angles P-C4'-P energy: -110.420 tors. eta vs tors. theta energy: -228.360 Dist. restrs. and SS energy: 50.979 (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: 2 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -2395.420966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2395.420966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2447.574411 (E_RNA) where: Base-Base interactions energy: -1691.583 where: short stacking energy: -704.744 Base-Backbone interact. energy: -3.634 local terms energy: -752.357585 where: bonds (distance) C4'-P energy: -127.989 bonds (distance) P-C4' energy: -137.469 flat angles C4'-P-C4' energy: -158.952 flat angles P-C4'-P energy: -110.758 tors. eta vs tors. theta energy: -217.190 Dist. restrs. and SS energy: 52.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -2311.105164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2311.105164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2364.915315 (E_RNA) where: Base-Base interactions energy: -1638.591 where: short stacking energy: -682.732 Base-Backbone interact. energy: 3.946 local terms energy: -730.270347 where: bonds (distance) C4'-P energy: -136.655 bonds (distance) P-C4' energy: -123.697 flat angles C4'-P-C4' energy: -160.290 flat angles P-C4'-P energy: -107.104 tors. eta vs tors. theta energy: -202.525 Dist. restrs. and SS energy: 53.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -2156.626555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.626555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.589246 (E_RNA) where: Base-Base interactions energy: -1514.408 where: short stacking energy: -636.512 Base-Backbone interact. energy: -0.442 local terms energy: -703.739579 where: bonds (distance) C4'-P energy: -112.884 bonds (distance) P-C4' energy: -152.296 flat angles C4'-P-C4' energy: -149.034 flat angles P-C4'-P energy: -102.567 tors. eta vs tors. theta energy: -186.960 Dist. restrs. and SS energy: 61.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -1932.608916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.608916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.091378 (E_RNA) where: Base-Base interactions energy: -1364.627 where: short stacking energy: -562.975 Base-Backbone interact. energy: -4.374 local terms energy: -642.090813 where: bonds (distance) C4'-P energy: -133.871 bonds (distance) P-C4' energy: -121.455 flat angles C4'-P-C4' energy: -149.847 flat angles P-C4'-P energy: -80.408 tors. eta vs tors. theta energy: -156.510 Dist. restrs. and SS energy: 78.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -1873.480886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.480886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.645851 (E_RNA) where: Base-Base interactions energy: -1344.732 where: short stacking energy: -550.791 Base-Backbone interact. energy: 1.929 local terms energy: -592.843289 where: bonds (distance) C4'-P energy: -129.571 bonds (distance) P-C4' energy: -120.327 flat angles C4'-P-C4' energy: -151.040 flat angles P-C4'-P energy: -51.984 tors. eta vs tors. theta energy: -139.922 Dist. restrs. and SS energy: 62.165 (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: 3 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -2979.431210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2979.431210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3023.233447 (E_RNA) where: Base-Base interactions energy: -2089.406 where: short stacking energy: -847.648 Base-Backbone interact. energy: -1.280 local terms energy: -932.547330 where: bonds (distance) C4'-P energy: -167.598 bonds (distance) P-C4' energy: -175.990 flat angles C4'-P-C4' energy: -193.557 flat angles P-C4'-P energy: -125.775 tors. eta vs tors. theta energy: -269.626 Dist. restrs. and SS energy: 43.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -2916.606773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2916.606773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2964.556942 (E_RNA) where: Base-Base interactions energy: -2053.192 where: short stacking energy: -882.151 Base-Backbone interact. energy: 1.086 local terms energy: -912.450995 where: bonds (distance) C4'-P energy: -151.619 bonds (distance) P-C4' energy: -163.105 flat angles C4'-P-C4' energy: -190.058 flat angles P-C4'-P energy: -128.431 tors. eta vs tors. theta energy: -279.237 Dist. restrs. and SS energy: 47.950 (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: 5 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -2776.569058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2776.569058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2823.573909 (E_RNA) where: Base-Base interactions energy: -1976.382 where: short stacking energy: -844.110 Base-Backbone interact. energy: -3.280 local terms energy: -843.912033 where: bonds (distance) C4'-P energy: -140.319 bonds (distance) P-C4' energy: -142.997 flat angles C4'-P-C4' energy: -181.067 flat angles P-C4'-P energy: -122.659 tors. eta vs tors. theta energy: -256.870 Dist. restrs. and SS energy: 47.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -2634.393411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2634.393411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2686.300227 (E_RNA) where: Base-Base interactions energy: -1873.050 where: short stacking energy: -764.547 Base-Backbone interact. energy: -3.642 local terms energy: -809.607445 where: bonds (distance) C4'-P energy: -151.941 bonds (distance) P-C4' energy: -138.334 flat angles C4'-P-C4' energy: -166.538 flat angles P-C4'-P energy: -112.781 tors. eta vs tors. theta energy: -240.014 Dist. restrs. and SS energy: 51.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -2555.884996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2555.884996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2610.507256 (E_RNA) where: Base-Base interactions energy: -1828.190 where: short stacking energy: -761.816 Base-Backbone interact. energy: -1.505 local terms energy: -780.812579 where: bonds (distance) C4'-P energy: -136.800 bonds (distance) P-C4' energy: -133.066 flat angles C4'-P-C4' energy: -171.727 flat angles P-C4'-P energy: -105.849 tors. eta vs tors. theta energy: -233.371 Dist. restrs. and SS energy: 54.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -2434.840086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2434.840086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2480.405073 (E_RNA) where: Base-Base interactions energy: -1707.288 where: short stacking energy: -726.267 Base-Backbone interact. energy: -4.122 local terms energy: -768.994677 where: bonds (distance) C4'-P energy: -148.107 bonds (distance) P-C4' energy: -130.183 flat angles C4'-P-C4' energy: -157.431 flat angles P-C4'-P energy: -108.996 tors. eta vs tors. theta energy: -224.277 Dist. restrs. and SS energy: 45.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -2351.472395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2351.472395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2399.892505 (E_RNA) where: Base-Base interactions energy: -1663.951 where: short stacking energy: -708.933 Base-Backbone interact. energy: 1.642 local terms energy: -737.582702 where: bonds (distance) C4'-P energy: -114.600 bonds (distance) P-C4' energy: -148.943 flat angles C4'-P-C4' energy: -156.989 flat angles P-C4'-P energy: -106.495 tors. eta vs tors. theta energy: -210.556 Dist. restrs. and SS energy: 48.420 (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: 217 Temperature: 1.250000 Total energy: -2121.163700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.163700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.820623 (E_RNA) where: Base-Base interactions energy: -1504.311 where: short stacking energy: -632.368 Base-Backbone interact. energy: -1.000 local terms energy: -666.509473 where: bonds (distance) C4'-P energy: -119.047 bonds (distance) P-C4' energy: -134.521 flat angles C4'-P-C4' energy: -148.968 flat angles P-C4'-P energy: -84.755 tors. eta vs tors. theta energy: -179.218 Dist. restrs. and SS energy: 50.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -2045.666870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.666870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.552086 (E_RNA) where: Base-Base interactions energy: -1466.679 where: short stacking energy: -599.564 Base-Backbone interact. energy: -3.317 local terms energy: -634.556475 where: bonds (distance) C4'-P energy: -117.135 bonds (distance) P-C4' energy: -134.426 flat angles C4'-P-C4' energy: -137.884 flat angles P-C4'-P energy: -86.624 tors. eta vs tors. theta energy: -158.488 Dist. restrs. and SS energy: 58.885 (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: 7 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -1818.861669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.861669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.412247 (E_RNA) where: Base-Base interactions energy: -1297.079 where: short stacking energy: -559.251 Base-Backbone interact. energy: 1.331 local terms energy: -592.663816 where: bonds (distance) C4'-P energy: -109.740 bonds (distance) P-C4' energy: -124.067 flat angles C4'-P-C4' energy: -117.692 flat angles P-C4'-P energy: -78.484 tors. eta vs tors. theta energy: -162.681 Dist. restrs. and SS energy: 69.551 (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: 3 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -2963.065594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2963.065594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3011.309493 (E_RNA) where: Base-Base interactions energy: -2094.010 where: short stacking energy: -884.099 Base-Backbone interact. energy: 5.477 local terms energy: -922.775863 where: bonds (distance) C4'-P energy: -164.190 bonds (distance) P-C4' energy: -148.979 flat angles C4'-P-C4' energy: -203.619 flat angles P-C4'-P energy: -131.784 tors. eta vs tors. theta energy: -274.204 Dist. restrs. and SS energy: 48.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -2927.817821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2927.817821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2978.270514 (E_RNA) where: Base-Base interactions energy: -2066.272 where: short stacking energy: -846.328 Base-Backbone interact. energy: -1.648 local terms energy: -910.350139 where: bonds (distance) C4'-P energy: -153.272 bonds (distance) P-C4' energy: -165.425 flat angles C4'-P-C4' energy: -196.871 flat angles P-C4'-P energy: -127.305 tors. eta vs tors. theta energy: -267.478 Dist. restrs. and SS energy: 50.453 (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: 5 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -2807.800979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2807.800979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2857.000171 (E_RNA) where: Base-Base interactions energy: -1983.934 where: short stacking energy: -835.005 Base-Backbone interact. energy: 1.973 local terms energy: -875.039107 where: bonds (distance) C4'-P energy: -152.457 bonds (distance) P-C4' energy: -149.579 flat angles C4'-P-C4' energy: -185.967 flat angles P-C4'-P energy: -122.004 tors. eta vs tors. theta energy: -265.033 Dist. restrs. and SS energy: 49.199 (S_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: -2631.688719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2631.688719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2686.401608 (E_RNA) where: Base-Base interactions energy: -1873.849 where: short stacking energy: -789.376 Base-Backbone interact. energy: -0.851 local terms energy: -811.701866 where: bonds (distance) C4'-P energy: -138.181 bonds (distance) P-C4' energy: -142.887 flat angles C4'-P-C4' energy: -170.572 flat angles P-C4'-P energy: -123.742 tors. eta vs tors. theta energy: -236.320 Dist. restrs. and SS energy: 54.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -2539.915930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2539.915930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2589.582955 (E_RNA) where: Base-Base interactions energy: -1788.549 where: short stacking energy: -719.908 Base-Backbone interact. energy: -0.793 local terms energy: -800.241275 where: bonds (distance) C4'-P energy: -142.159 bonds (distance) P-C4' energy: -150.549 flat angles C4'-P-C4' energy: -174.203 flat angles P-C4'-P energy: -115.028 tors. eta vs tors. theta energy: -218.301 Dist. restrs. and SS energy: 49.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -2467.162917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2467.162917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2513.426573 (E_RNA) where: Base-Base interactions energy: -1736.132 where: short stacking energy: -760.804 Base-Backbone interact. energy: 0.765 local terms energy: -778.060246 where: bonds (distance) C4'-P energy: -139.980 bonds (distance) P-C4' energy: -139.690 flat angles C4'-P-C4' energy: -168.212 flat angles P-C4'-P energy: -103.497 tors. eta vs tors. theta energy: -226.682 Dist. restrs. and SS energy: 46.264 (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: 9 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -2260.198238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.198238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2317.877923 (E_RNA) where: Base-Base interactions energy: -1573.601 where: short stacking energy: -662.672 Base-Backbone interact. energy: 0.770 local terms energy: -745.046558 where: bonds (distance) C4'-P energy: -134.267 bonds (distance) P-C4' energy: -139.120 flat angles C4'-P-C4' energy: -162.356 flat angles P-C4'-P energy: -109.002 tors. eta vs tors. theta energy: -200.302 Dist. restrs. and SS energy: 57.680 (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: 218 Temperature: 1.250000 Total energy: -2175.383084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.383084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.027038 (E_RNA) where: Base-Base interactions energy: -1541.130 where: short stacking energy: -648.307 Base-Backbone interact. energy: -2.154 local terms energy: -687.743041 where: bonds (distance) C4'-P energy: -125.555 bonds (distance) P-C4' energy: -124.477 flat angles C4'-P-C4' energy: -150.291 flat angles P-C4'-P energy: -105.356 tors. eta vs tors. theta energy: -182.065 Dist. restrs. and SS energy: 55.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -1981.091733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.091733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.789868 (E_RNA) where: Base-Base interactions energy: -1424.911 where: short stacking energy: -599.129 Base-Backbone interact. energy: 0.459 local terms energy: -617.338109 where: bonds (distance) C4'-P energy: -118.312 bonds (distance) P-C4' energy: -133.267 flat angles C4'-P-C4' energy: -124.337 flat angles P-C4'-P energy: -71.182 tors. eta vs tors. theta energy: -170.239 Dist. restrs. and SS energy: 60.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -1789.322235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.322235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.643444 (E_RNA) where: Base-Base interactions energy: -1232.900 where: short stacking energy: -513.764 Base-Backbone interact. energy: -3.199 local terms energy: -615.544635 where: bonds (distance) C4'-P energy: -120.629 bonds (distance) P-C4' energy: -123.505 flat angles C4'-P-C4' energy: -143.590 flat angles P-C4'-P energy: -78.608 tors. eta vs tors. theta energy: -149.212 Dist. restrs. and SS energy: 62.321 (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: 3 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -2955.455751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2955.455751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3003.830845 (E_RNA) where: Base-Base interactions energy: -2102.790 where: short stacking energy: -874.395 Base-Backbone interact. energy: -1.792 local terms energy: -899.249275 where: bonds (distance) C4'-P energy: -157.764 bonds (distance) P-C4' energy: -167.108 flat angles C4'-P-C4' energy: -187.070 flat angles P-C4'-P energy: -125.077 tors. eta vs tors. theta energy: -262.231 Dist. restrs. and SS energy: 48.375 (S_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: -2834.323914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2834.323914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2882.714136 (E_RNA) where: Base-Base interactions energy: -1993.419 where: short stacking energy: -871.315 Base-Backbone interact. energy: -3.466 local terms energy: -885.828985 where: bonds (distance) C4'-P energy: -152.210 bonds (distance) P-C4' energy: -161.050 flat angles C4'-P-C4' energy: -188.702 flat angles P-C4'-P energy: -113.545 tors. eta vs tors. theta energy: -270.322 Dist. restrs. and SS energy: 48.390 (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: 1 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -2827.365710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2827.365710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2874.837035 (E_RNA) where: Base-Base interactions energy: -1982.689 where: short stacking energy: -827.630 Base-Backbone interact. energy: -5.301 local terms energy: -886.846912 where: bonds (distance) C4'-P energy: -159.849 bonds (distance) P-C4' energy: -162.031 flat angles C4'-P-C4' energy: -184.697 flat angles P-C4'-P energy: -121.643 tors. eta vs tors. theta energy: -258.626 Dist. restrs. and SS energy: 47.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -2650.924773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2650.924773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2700.305421 (E_RNA) where: Base-Base interactions energy: -1888.086 where: short stacking energy: -782.027 Base-Backbone interact. energy: -2.980 local terms energy: -809.239443 where: bonds (distance) C4'-P energy: -149.463 bonds (distance) P-C4' energy: -137.753 flat angles C4'-P-C4' energy: -171.120 flat angles P-C4'-P energy: -116.673 tors. eta vs tors. theta energy: -234.230 Dist. restrs. and SS energy: 49.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -2558.406852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2558.406852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2613.799127 (E_RNA) where: Base-Base interactions energy: -1840.153 where: short stacking energy: -745.463 Base-Backbone interact. energy: -4.031 local terms energy: -769.615064 where: bonds (distance) C4'-P energy: -136.399 bonds (distance) P-C4' energy: -120.690 flat angles C4'-P-C4' energy: -169.306 flat angles P-C4'-P energy: -123.398 tors. eta vs tors. theta energy: -219.823 Dist. restrs. and SS energy: 55.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -2434.568341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2434.568341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2482.637786 (E_RNA) where: Base-Base interactions energy: -1704.961 where: short stacking energy: -717.444 Base-Backbone interact. energy: -3.964 local terms energy: -773.712632 where: bonds (distance) C4'-P energy: -143.919 bonds (distance) P-C4' energy: -153.983 flat angles C4'-P-C4' energy: -161.922 flat angles P-C4'-P energy: -104.937 tors. eta vs tors. theta energy: -208.952 Dist. restrs. and SS energy: 48.069 (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: 9 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -2333.380116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2333.380116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2378.808836 (E_RNA) where: Base-Base interactions energy: -1622.021 where: short stacking energy: -688.449 Base-Backbone interact. energy: -2.963 local terms energy: -753.825127 where: bonds (distance) C4'-P energy: -136.331 bonds (distance) P-C4' energy: -137.062 flat angles C4'-P-C4' energy: -167.045 flat angles P-C4'-P energy: -109.847 tors. eta vs tors. theta energy: -203.540 Dist. restrs. and SS energy: 45.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -2213.898689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.898689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2271.032656 (E_RNA) where: Base-Base interactions energy: -1596.340 where: short stacking energy: -648.936 Base-Backbone interact. energy: 3.606 local terms energy: -678.298692 where: bonds (distance) C4'-P energy: -118.941 bonds (distance) P-C4' energy: -116.757 flat angles C4'-P-C4' energy: -159.899 flat angles P-C4'-P energy: -91.229 tors. eta vs tors. theta energy: -191.472 Dist. restrs. and SS energy: 57.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -1927.717668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.717668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.214393 (E_RNA) where: Base-Base interactions energy: -1361.804 where: short stacking energy: -565.745 Base-Backbone interact. energy: -5.075 local terms energy: -624.335495 where: bonds (distance) C4'-P energy: -127.520 bonds (distance) P-C4' energy: -146.209 flat angles C4'-P-C4' energy: -126.034 flat angles P-C4'-P energy: -65.280 tors. eta vs tors. theta energy: -159.293 Dist. restrs. and SS energy: 63.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -1871.001903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.001903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.092185 (E_RNA) where: Base-Base interactions energy: -1299.936 where: short stacking energy: -539.401 Base-Backbone interact. energy: 0.846 local terms energy: -635.002255 where: bonds (distance) C4'-P energy: -132.683 bonds (distance) P-C4' energy: -139.118 flat angles C4'-P-C4' energy: -140.964 flat angles P-C4'-P energy: -71.095 tors. eta vs tors. theta energy: -151.143 Dist. restrs. and SS energy: 63.090 (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: 220 Temperature: 0.900000 Total energy: -2966.619397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2966.619397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3019.939282 (E_RNA) where: Base-Base interactions energy: -2103.692 where: short stacking energy: -855.276 Base-Backbone interact. energy: -2.040 local terms energy: -914.207599 where: bonds (distance) C4'-P energy: -155.650 bonds (distance) P-C4' energy: -170.571 flat angles C4'-P-C4' energy: -198.468 flat angles P-C4'-P energy: -140.211 tors. eta vs tors. theta energy: -249.308 Dist. restrs. and SS energy: 53.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -2834.480709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2834.480709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2883.829497 (E_RNA) where: Base-Base interactions energy: -2021.241 where: short stacking energy: -847.252 Base-Backbone interact. energy: -0.846 local terms energy: -861.742507 where: bonds (distance) C4'-P energy: -140.692 bonds (distance) P-C4' energy: -151.266 flat angles C4'-P-C4' energy: -189.190 flat angles P-C4'-P energy: -122.451 tors. eta vs tors. theta energy: -258.143 Dist. restrs. and SS energy: 49.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -2811.079675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2811.079675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2864.629521 (E_RNA) where: Base-Base interactions energy: -1970.418 where: short stacking energy: -848.441 Base-Backbone interact. energy: -4.058 local terms energy: -890.153754 where: bonds (distance) C4'-P energy: -157.851 bonds (distance) P-C4' energy: -158.025 flat angles C4'-P-C4' energy: -174.604 flat angles P-C4'-P energy: -129.546 tors. eta vs tors. theta energy: -270.128 Dist. restrs. and SS energy: 53.550 (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: 8 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -2636.601378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2636.601378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2683.219466 (E_RNA) where: Base-Base interactions energy: -1872.376 where: short stacking energy: -798.068 Base-Backbone interact. energy: -1.065 local terms energy: -809.779204 where: bonds (distance) C4'-P energy: -138.085 bonds (distance) P-C4' energy: -149.092 flat angles C4'-P-C4' energy: -172.907 flat angles P-C4'-P energy: -111.829 tors. eta vs tors. theta energy: -237.866 Dist. restrs. and SS energy: 46.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -2524.529538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2524.529538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2571.349314 (E_RNA) where: Base-Base interactions energy: -1752.261 where: short stacking energy: -780.728 Base-Backbone interact. energy: -2.026 local terms energy: -817.062498 where: bonds (distance) C4'-P energy: -151.811 bonds (distance) P-C4' energy: -148.105 flat angles C4'-P-C4' energy: -169.042 flat angles P-C4'-P energy: -114.050 tors. eta vs tors. theta energy: -234.054 Dist. restrs. and SS energy: 46.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -2545.680537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2545.680537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2597.027987 (E_RNA) where: Base-Base interactions energy: -1830.021 where: short stacking energy: -775.400 Base-Backbone interact. energy: 3.274 local terms energy: -770.280712 where: bonds (distance) C4'-P energy: -118.962 bonds (distance) P-C4' energy: -124.920 flat angles C4'-P-C4' energy: -166.293 flat angles P-C4'-P energy: -121.840 tors. eta vs tors. theta energy: -238.265 Dist. restrs. and SS energy: 51.347 (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: 4 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -2303.674227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.674227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2361.932308 (E_RNA) where: Base-Base interactions energy: -1640.211 where: short stacking energy: -678.526 Base-Backbone interact. energy: -3.373 local terms energy: -718.348879 where: bonds (distance) C4'-P energy: -107.859 bonds (distance) P-C4' energy: -129.419 flat angles C4'-P-C4' energy: -167.870 flat angles P-C4'-P energy: -101.782 tors. eta vs tors. theta energy: -211.420 Dist. restrs. and SS energy: 58.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -2144.837955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.837955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.502810 (E_RNA) where: Base-Base interactions energy: -1507.744 where: short stacking energy: -619.458 Base-Backbone interact. energy: 0.509 local terms energy: -691.268053 where: bonds (distance) C4'-P energy: -134.058 bonds (distance) P-C4' energy: -131.736 flat angles C4'-P-C4' energy: -161.891 flat angles P-C4'-P energy: -85.072 tors. eta vs tors. theta energy: -178.511 Dist. restrs. and SS energy: 53.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -1997.207455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.207455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.392806 (E_RNA) where: Base-Base interactions energy: -1426.557 where: short stacking energy: -581.353 Base-Backbone interact. energy: -2.893 local terms energy: -615.942766 where: bonds (distance) C4'-P energy: -115.598 bonds (distance) P-C4' energy: -122.952 flat angles C4'-P-C4' energy: -146.777 flat angles P-C4'-P energy: -75.524 tors. eta vs tors. theta energy: -155.092 Dist. restrs. and SS energy: 48.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -1842.297101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.297101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.419060 (E_RNA) where: Base-Base interactions energy: -1275.986 where: short stacking energy: -523.090 Base-Backbone interact. energy: 1.167 local terms energy: -630.599767 where: bonds (distance) C4'-P energy: -129.357 bonds (distance) P-C4' energy: -133.043 flat angles C4'-P-C4' energy: -130.710 flat angles P-C4'-P energy: -88.407 tors. eta vs tors. theta energy: -149.083 Dist. restrs. and SS energy: 63.122 (S_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: 221 Temperature: 0.900000 Total energy: -2972.362837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2972.362837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3021.410795 (E_RNA) where: Base-Base interactions energy: -2098.785 where: short stacking energy: -874.727 Base-Backbone interact. energy: -2.148 local terms energy: -920.477718 where: bonds (distance) C4'-P energy: -159.396 bonds (distance) P-C4' energy: -158.809 flat angles C4'-P-C4' energy: -196.158 flat angles P-C4'-P energy: -138.110 tors. eta vs tors. theta energy: -268.005 Dist. restrs. and SS energy: 49.048 (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: 221 Temperature: 0.950000 Total energy: -2858.198068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2858.198068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2910.113942 (E_RNA) where: Base-Base interactions energy: -2018.980 where: short stacking energy: -862.542 Base-Backbone interact. energy: -3.939 local terms energy: -887.195405 where: bonds (distance) C4'-P energy: -162.307 bonds (distance) P-C4' energy: -152.980 flat angles C4'-P-C4' energy: -186.318 flat angles P-C4'-P energy: -124.389 tors. eta vs tors. theta energy: -261.202 Dist. restrs. and SS energy: 51.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -2828.285868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2828.285868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2876.592323 (E_RNA) where: Base-Base interactions energy: -1995.016 where: short stacking energy: -844.725 Base-Backbone interact. energy: -1.119 local terms energy: -880.456861 where: bonds (distance) C4'-P energy: -156.370 bonds (distance) P-C4' energy: -151.274 flat angles C4'-P-C4' energy: -191.805 flat angles P-C4'-P energy: -111.638 tors. eta vs tors. theta energy: -269.370 Dist. restrs. and SS energy: 48.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -2630.760514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2630.760514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2686.019594 (E_RNA) where: Base-Base interactions energy: -1877.309 where: short stacking energy: -771.198 Base-Backbone interact. energy: -2.250 local terms energy: -806.460510 where: bonds (distance) C4'-P energy: -138.968 bonds (distance) P-C4' energy: -139.782 flat angles C4'-P-C4' energy: -172.272 flat angles P-C4'-P energy: -121.770 tors. eta vs tors. theta energy: -233.668 Dist. restrs. and SS energy: 55.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -2483.959372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2483.959372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2533.401959 (E_RNA) where: Base-Base interactions energy: -1752.590 where: short stacking energy: -758.629 Base-Backbone interact. energy: -1.595 local terms energy: -779.217364 where: bonds (distance) C4'-P energy: -143.364 bonds (distance) P-C4' energy: -154.035 flat angles C4'-P-C4' energy: -163.078 flat angles P-C4'-P energy: -101.213 tors. eta vs tors. theta energy: -217.528 Dist. restrs. and SS energy: 49.443 (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: 6 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -2495.300314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2495.300314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2545.120590 (E_RNA) where: Base-Base interactions energy: -1791.321 where: short stacking energy: -730.249 Base-Backbone interact. energy: -1.333 local terms energy: -752.466861 where: bonds (distance) C4'-P energy: -106.178 bonds (distance) P-C4' energy: -145.308 flat angles C4'-P-C4' energy: -156.855 flat angles P-C4'-P energy: -105.229 tors. eta vs tors. theta energy: -238.898 Dist. restrs. and SS energy: 49.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -2352.371293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2352.371293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2403.415679 (E_RNA) where: Base-Base interactions energy: -1648.707 where: short stacking energy: -699.620 Base-Backbone interact. energy: -2.773 local terms energy: -751.935995 where: bonds (distance) C4'-P energy: -138.308 bonds (distance) P-C4' energy: -137.699 flat angles C4'-P-C4' energy: -166.213 flat angles P-C4'-P energy: -94.545 tors. eta vs tors. theta energy: -215.171 Dist. restrs. and SS energy: 51.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -2181.241827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.241827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.704118 (E_RNA) where: Base-Base interactions energy: -1551.832 where: short stacking energy: -656.425 Base-Backbone interact. energy: 0.283 local terms energy: -684.155793 where: bonds (distance) C4'-P energy: -117.119 bonds (distance) P-C4' energy: -131.977 flat angles C4'-P-C4' energy: -160.568 flat angles P-C4'-P energy: -79.872 tors. eta vs tors. theta energy: -194.620 Dist. restrs. and SS energy: 54.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -2008.243509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.243509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.741175 (E_RNA) where: Base-Base interactions energy: -1421.770 where: short stacking energy: -610.407 Base-Backbone interact. energy: 3.632 local terms energy: -646.602876 where: bonds (distance) C4'-P energy: -129.253 bonds (distance) P-C4' energy: -131.317 flat angles C4'-P-C4' energy: -140.627 flat angles P-C4'-P energy: -70.639 tors. eta vs tors. theta energy: -174.766 Dist. restrs. and SS energy: 56.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -1892.709178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.709178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.912136 (E_RNA) where: Base-Base interactions energy: -1318.996 where: short stacking energy: -543.105 Base-Backbone interact. energy: -0.345 local terms energy: -639.570281 where: bonds (distance) C4'-P energy: -108.316 bonds (distance) P-C4' energy: -126.750 flat angles C4'-P-C4' energy: -156.002 flat angles P-C4'-P energy: -86.140 tors. eta vs tors. theta energy: -162.363 Dist. restrs. and SS energy: 66.203 (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: 3 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -2946.396162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2946.396162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2996.519454 (E_RNA) where: Base-Base interactions energy: -2053.707 where: short stacking energy: -857.906 Base-Backbone interact. energy: 0.056 local terms energy: -942.867924 where: bonds (distance) C4'-P energy: -172.297 bonds (distance) P-C4' energy: -158.224 flat angles C4'-P-C4' energy: -193.397 flat angles P-C4'-P energy: -143.511 tors. eta vs tors. theta energy: -275.439 Dist. restrs. and SS energy: 50.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -2889.156055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2889.156055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2936.290953 (E_RNA) where: Base-Base interactions energy: -2042.897 where: short stacking energy: -855.764 Base-Backbone interact. energy: -3.048 local terms energy: -890.346507 where: bonds (distance) C4'-P energy: -158.217 bonds (distance) P-C4' energy: -147.886 flat angles C4'-P-C4' energy: -181.067 flat angles P-C4'-P energy: -139.840 tors. eta vs tors. theta energy: -263.337 Dist. restrs. and SS energy: 47.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -2851.441196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2851.441196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2899.543535 (E_RNA) where: Base-Base interactions energy: -2026.294 where: short stacking energy: -860.345 Base-Backbone interact. energy: 3.585 local terms energy: -876.834456 where: bonds (distance) C4'-P energy: -138.150 bonds (distance) P-C4' energy: -150.395 flat angles C4'-P-C4' energy: -184.957 flat angles P-C4'-P energy: -131.890 tors. eta vs tors. theta energy: -271.442 Dist. restrs. and SS energy: 48.102 (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: 222 Temperature: 1.050000 Total energy: -2629.483534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2629.483534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2682.998212 (E_RNA) where: Base-Base interactions energy: -1861.811 where: short stacking energy: -783.148 Base-Backbone interact. energy: -2.744 local terms energy: -818.443079 where: bonds (distance) C4'-P energy: -153.514 bonds (distance) P-C4' energy: -157.959 flat angles C4'-P-C4' energy: -156.580 flat angles P-C4'-P energy: -116.786 tors. eta vs tors. theta energy: -233.606 Dist. restrs. and SS energy: 53.515 (S_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: -2608.015407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2608.015407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2655.744391 (E_RNA) where: Base-Base interactions energy: -1875.309 where: short stacking energy: -751.869 Base-Backbone interact. energy: 0.373 local terms energy: -780.808257 where: bonds (distance) C4'-P energy: -140.272 bonds (distance) P-C4' energy: -126.036 flat angles C4'-P-C4' energy: -172.116 flat angles P-C4'-P energy: -105.252 tors. eta vs tors. theta energy: -237.132 Dist. restrs. and SS energy: 47.729 (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: 2 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -2432.302232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2432.302232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2481.224613 (E_RNA) where: Base-Base interactions energy: -1715.502 where: short stacking energy: -725.598 Base-Backbone interact. energy: -3.284 local terms energy: -762.438375 where: bonds (distance) C4'-P energy: -121.446 bonds (distance) P-C4' energy: -146.610 flat angles C4'-P-C4' energy: -182.759 flat angles P-C4'-P energy: -98.415 tors. eta vs tors. theta energy: -213.209 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: 7, replica: 4 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -2283.464581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2283.464581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2333.915670 (E_RNA) where: Base-Base interactions energy: -1629.354 where: short stacking energy: -676.612 Base-Backbone interact. energy: 5.464 local terms energy: -710.025210 where: bonds (distance) C4'-P energy: -118.854 bonds (distance) P-C4' energy: -135.155 flat angles C4'-P-C4' energy: -155.661 flat angles P-C4'-P energy: -94.692 tors. eta vs tors. theta energy: -205.662 Dist. restrs. and SS energy: 50.451 (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: 9 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -2251.596543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.596543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2317.892892 (E_RNA) where: Base-Base interactions energy: -1588.614 where: short stacking energy: -679.911 Base-Backbone interact. energy: 2.129 local terms energy: -731.408159 where: bonds (distance) C4'-P energy: -125.967 bonds (distance) P-C4' energy: -133.946 flat angles C4'-P-C4' energy: -146.488 flat angles P-C4'-P energy: -121.663 tors. eta vs tors. theta energy: -203.345 Dist. restrs. and SS energy: 66.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -2024.299045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.299045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.155213 (E_RNA) where: Base-Base interactions energy: -1456.212 where: short stacking energy: -615.565 Base-Backbone interact. energy: -1.423 local terms energy: -624.520961 where: bonds (distance) C4'-P energy: -115.509 bonds (distance) P-C4' energy: -98.322 flat angles C4'-P-C4' energy: -138.689 flat angles P-C4'-P energy: -88.091 tors. eta vs tors. theta energy: -183.910 Dist. restrs. and SS energy: 57.856 (S_DIST_RNA) chem. 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: -1833.623695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.623695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.803164 (E_RNA) where: Base-Base interactions energy: -1269.802 where: short stacking energy: -553.371 Base-Backbone interact. energy: -1.451 local terms energy: -625.550111 where: bonds (distance) C4'-P energy: -116.958 bonds (distance) P-C4' energy: -131.261 flat angles C4'-P-C4' energy: -136.231 flat angles P-C4'-P energy: -88.980 tors. eta vs tors. theta energy: -152.120 Dist. restrs. and SS energy: 63.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -3001.349164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3001.349164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3050.519871 (E_RNA) where: Base-Base interactions energy: -2116.961 where: short stacking energy: -910.231 Base-Backbone interact. energy: 2.936 local terms energy: -936.494767 where: bonds (distance) C4'-P energy: -173.996 bonds (distance) P-C4' energy: -158.540 flat angles C4'-P-C4' energy: -192.054 flat angles P-C4'-P energy: -141.599 tors. eta vs tors. theta energy: -270.306 Dist. restrs. and SS energy: 49.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -2912.604331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2912.604331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2961.254253 (E_RNA) where: Base-Base interactions energy: -2042.692 where: short stacking energy: -859.802 Base-Backbone interact. energy: -3.865 local terms energy: -914.697267 where: bonds (distance) C4'-P energy: -145.777 bonds (distance) P-C4' energy: -166.025 flat angles C4'-P-C4' energy: -191.439 flat angles P-C4'-P energy: -138.785 tors. eta vs tors. theta energy: -272.671 Dist. restrs. and SS energy: 48.650 (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: 5 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -2812.087775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2812.087775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2861.892996 (E_RNA) where: Base-Base interactions energy: -2006.198 where: short stacking energy: -852.938 Base-Backbone interact. energy: -3.582 local terms energy: -852.112199 where: bonds (distance) C4'-P energy: -154.551 bonds (distance) P-C4' energy: -151.623 flat angles C4'-P-C4' energy: -170.388 flat angles P-C4'-P energy: -113.546 tors. eta vs tors. theta energy: -262.005 Dist. restrs. and SS energy: 49.805 (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: 223 Temperature: 1.050000 Total energy: -2626.384398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2626.384398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2676.522117 (E_RNA) where: Base-Base interactions energy: -1861.862 where: short stacking energy: -771.121 Base-Backbone interact. energy: -1.252 local terms energy: -813.408028 where: bonds (distance) C4'-P energy: -148.626 bonds (distance) P-C4' energy: -161.887 flat angles C4'-P-C4' energy: -166.645 flat angles P-C4'-P energy: -104.402 tors. eta vs tors. theta energy: -231.848 Dist. restrs. and SS energy: 50.138 (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: 8 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -2560.053234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2560.053234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2610.427826 (E_RNA) where: Base-Base interactions energy: -1821.763 where: short stacking energy: -747.889 Base-Backbone interact. energy: -4.566 local terms energy: -784.098823 where: bonds (distance) C4'-P energy: -127.606 bonds (distance) P-C4' energy: -155.718 flat angles C4'-P-C4' energy: -163.786 flat angles P-C4'-P energy: -105.249 tors. eta vs tors. theta energy: -231.739 Dist. restrs. and SS energy: 50.375 (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: 223 Temperature: 1.150000 Total energy: -2451.874296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2451.874296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2499.874953 (E_RNA) where: Base-Base interactions energy: -1716.954 where: short stacking energy: -747.388 Base-Backbone interact. energy: -4.981 local terms energy: -777.940550 where: bonds (distance) C4'-P energy: -118.493 bonds (distance) P-C4' energy: -145.511 flat angles C4'-P-C4' energy: -171.875 flat angles P-C4'-P energy: -107.284 tors. eta vs tors. theta energy: -234.778 Dist. restrs. and SS energy: 48.001 (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: 4 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -2288.794318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2288.794318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2340.019978 (E_RNA) where: Base-Base interactions energy: -1625.761 where: short stacking energy: -675.759 Base-Backbone interact. energy: -0.694 local terms energy: -713.565121 where: bonds (distance) C4'-P energy: -132.156 bonds (distance) P-C4' energy: -128.864 flat angles C4'-P-C4' energy: -149.585 flat angles P-C4'-P energy: -99.770 tors. eta vs tors. theta energy: -203.191 Dist. restrs. and SS energy: 51.226 (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: 9 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -2238.982134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.982134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.262568 (E_RNA) where: Base-Base interactions energy: -1586.676 where: short stacking energy: -665.840 Base-Backbone interact. energy: -2.787 local terms energy: -702.800042 where: bonds (distance) C4'-P energy: -129.662 bonds (distance) P-C4' energy: -125.288 flat angles C4'-P-C4' energy: -154.355 flat angles P-C4'-P energy: -100.494 tors. eta vs tors. theta energy: -193.001 Dist. restrs. and SS energy: 53.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -2007.014857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.014857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.421270 (E_RNA) where: Base-Base interactions energy: -1417.494 where: short stacking energy: -619.811 Base-Backbone interact. energy: 2.116 local terms energy: -649.043242 where: bonds (distance) C4'-P energy: -119.625 bonds (distance) P-C4' energy: -119.701 flat angles C4'-P-C4' energy: -140.115 flat angles P-C4'-P energy: -99.411 tors. eta vs tors. theta energy: -170.191 Dist. restrs. and SS energy: 57.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -1921.873587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.873587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.845045 (E_RNA) where: Base-Base interactions energy: -1399.085 where: short stacking energy: -551.176 Base-Backbone interact. energy: -1.697 local terms energy: -582.062820 where: bonds (distance) C4'-P energy: -103.669 bonds (distance) P-C4' energy: -112.341 flat angles C4'-P-C4' energy: -137.134 flat angles P-C4'-P energy: -63.721 tors. eta vs tors. theta energy: -165.198 Dist. restrs. and SS energy: 60.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -2971.437737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2971.437737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3019.240072 (E_RNA) where: Base-Base interactions energy: -2117.816 where: short stacking energy: -866.315 Base-Backbone interact. energy: 2.983 local terms energy: -904.406592 where: bonds (distance) C4'-P energy: -165.172 bonds (distance) P-C4' energy: -145.946 flat angles C4'-P-C4' energy: -191.060 flat angles P-C4'-P energy: -144.690 tors. eta vs tors. theta energy: -257.539 Dist. restrs. and SS energy: 47.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -2907.709792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2907.709792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2956.204845 (E_RNA) where: Base-Base interactions energy: -2047.367 where: short stacking energy: -849.405 Base-Backbone interact. energy: -4.004 local terms energy: -904.833727 where: bonds (distance) C4'-P energy: -159.677 bonds (distance) P-C4' energy: -150.009 flat angles C4'-P-C4' energy: -193.192 flat angles P-C4'-P energy: -135.275 tors. eta vs tors. theta energy: -266.681 Dist. restrs. and SS energy: 48.495 (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: 5 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -2803.085227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2803.085227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2855.192330 (E_RNA) where: Base-Base interactions energy: -2010.926 where: short stacking energy: -840.863 Base-Backbone interact. energy: -2.654 local terms energy: -841.612317 where: bonds (distance) C4'-P energy: -148.056 bonds (distance) P-C4' energy: -139.936 flat angles C4'-P-C4' energy: -186.913 flat angles P-C4'-P energy: -113.398 tors. eta vs tors. theta energy: -253.309 Dist. restrs. and SS energy: 52.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -2630.715429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2630.715429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2679.723070 (E_RNA) where: Base-Base interactions energy: -1848.970 where: short stacking energy: -777.879 Base-Backbone interact. energy: 0.547 local terms energy: -831.299947 where: bonds (distance) C4'-P energy: -155.982 bonds (distance) P-C4' energy: -136.340 flat angles C4'-P-C4' energy: -186.969 flat angles P-C4'-P energy: -116.208 tors. eta vs tors. theta energy: -235.801 Dist. restrs. and SS energy: 49.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -2592.179973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2592.179973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2641.394136 (E_RNA) where: Base-Base interactions energy: -1846.035 where: short stacking energy: -783.108 Base-Backbone interact. energy: -0.862 local terms energy: -794.496759 where: bonds (distance) C4'-P energy: -143.277 bonds (distance) P-C4' energy: -143.075 flat angles C4'-P-C4' energy: -165.902 flat angles P-C4'-P energy: -104.282 tors. eta vs tors. theta energy: -237.961 Dist. restrs. and SS energy: 49.214 (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: 224 Temperature: 1.150000 Total energy: -2431.751843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2431.751843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2477.921527 (E_RNA) where: Base-Base interactions energy: -1691.776 where: short stacking energy: -713.820 Base-Backbone interact. energy: 1.353 local terms energy: -787.498014 where: bonds (distance) C4'-P energy: -123.603 bonds (distance) P-C4' energy: -145.414 flat angles C4'-P-C4' energy: -176.635 flat angles P-C4'-P energy: -108.763 tors. eta vs tors. theta energy: -233.082 Dist. restrs. and SS energy: 46.170 (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: 9 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -2297.419943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.419943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2350.275145 (E_RNA) where: Base-Base interactions energy: -1631.657 where: short stacking energy: -698.879 Base-Backbone interact. energy: -2.102 local terms energy: -716.516285 where: bonds (distance) C4'-P energy: -132.402 bonds (distance) P-C4' energy: -115.075 flat angles C4'-P-C4' energy: -146.290 flat angles P-C4'-P energy: -111.549 tors. eta vs tors. theta energy: -211.200 Dist. restrs. and SS energy: 52.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -2194.363205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.363205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2261.552673 (E_RNA) where: Base-Base interactions energy: -1556.069 where: short stacking energy: -654.997 Base-Backbone interact. energy: -2.739 local terms energy: -702.744150 where: bonds (distance) C4'-P energy: -131.852 bonds (distance) P-C4' energy: -147.857 flat angles C4'-P-C4' energy: -144.949 flat angles P-C4'-P energy: -91.191 tors. eta vs tors. theta energy: -186.896 Dist. restrs. and SS energy: 67.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -2036.287224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.287224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.139601 (E_RNA) where: Base-Base interactions energy: -1410.713 where: short stacking energy: -596.023 Base-Backbone interact. energy: 2.866 local terms energy: -690.292381 where: bonds (distance) C4'-P energy: -140.242 bonds (distance) P-C4' energy: -144.970 flat angles C4'-P-C4' energy: -150.167 flat angles P-C4'-P energy: -88.329 tors. eta vs tors. theta energy: -166.585 Dist. restrs. and SS energy: 61.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -1842.395702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.395702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.710406 (E_RNA) where: Base-Base interactions energy: -1298.297 where: short stacking energy: -530.315 Base-Backbone interact. energy: -0.705 local terms energy: -615.708212 where: bonds (distance) C4'-P energy: -135.152 bonds (distance) P-C4' energy: -118.828 flat angles C4'-P-C4' energy: -135.764 flat angles P-C4'-P energy: -77.256 tors. eta vs tors. theta energy: -148.708 Dist. restrs. and SS energy: 72.315 (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: 3 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -2976.347249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2976.347249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3025.034038 (E_RNA) where: Base-Base interactions energy: -2099.604 where: short stacking energy: -859.027 Base-Backbone interact. energy: 2.873 local terms energy: -928.303387 where: bonds (distance) C4'-P energy: -162.539 bonds (distance) P-C4' energy: -167.169 flat angles C4'-P-C4' energy: -193.701 flat angles P-C4'-P energy: -143.554 tors. eta vs tors. theta energy: -261.340 Dist. restrs. and SS energy: 48.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -2904.500433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2904.500433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2953.921854 (E_RNA) where: Base-Base interactions energy: -2020.119 where: short stacking energy: -876.684 Base-Backbone interact. energy: -4.003 local terms energy: -929.799902 where: bonds (distance) C4'-P energy: -171.184 bonds (distance) P-C4' energy: -164.833 flat angles C4'-P-C4' energy: -187.670 flat angles P-C4'-P energy: -129.099 tors. eta vs tors. theta energy: -277.014 Dist. restrs. and SS energy: 49.421 (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: 5 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -2795.932606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2795.932606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2839.320918 (E_RNA) where: Base-Base interactions energy: -1977.136 where: short stacking energy: -825.359 Base-Backbone interact. energy: -1.868 local terms energy: -860.317185 where: bonds (distance) C4'-P energy: -156.733 bonds (distance) P-C4' energy: -137.379 flat angles C4'-P-C4' energy: -181.748 flat angles P-C4'-P energy: -119.529 tors. eta vs tors. theta energy: -264.928 Dist. restrs. and SS energy: 43.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -2649.146465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2649.146465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2698.596554 (E_RNA) where: Base-Base interactions energy: -1865.507 where: short stacking energy: -775.673 Base-Backbone interact. energy: -5.590 local terms energy: -827.499494 where: bonds (distance) C4'-P energy: -137.410 bonds (distance) P-C4' energy: -142.936 flat angles C4'-P-C4' energy: -183.540 flat angles P-C4'-P energy: -120.478 tors. eta vs tors. theta energy: -243.136 Dist. restrs. and SS energy: 49.450 (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: 8 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -2544.881247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2544.881247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2594.387609 (E_RNA) where: Base-Base interactions energy: -1796.676 where: short stacking energy: -766.206 Base-Backbone interact. energy: -1.814 local terms energy: -795.897631 where: bonds (distance) C4'-P energy: -136.996 bonds (distance) P-C4' energy: -137.034 flat angles C4'-P-C4' energy: -168.045 flat angles P-C4'-P energy: -118.666 tors. eta vs tors. theta energy: -235.157 Dist. restrs. and SS energy: 49.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -2397.347469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2397.347469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2445.720772 (E_RNA) where: Base-Base interactions energy: -1666.088 where: short stacking energy: -736.036 Base-Backbone interact. energy: -6.980 local terms energy: -772.652932 where: bonds (distance) C4'-P energy: -139.755 bonds (distance) P-C4' energy: -147.617 flat angles C4'-P-C4' energy: -167.900 flat angles P-C4'-P energy: -103.971 tors. eta vs tors. theta energy: -213.409 Dist. restrs. and SS energy: 48.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -2321.341616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.341616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2376.651142 (E_RNA) where: Base-Base interactions energy: -1599.932 where: short stacking energy: -698.596 Base-Backbone interact. energy: -0.056 local terms energy: -776.663029 where: bonds (distance) C4'-P energy: -142.745 bonds (distance) P-C4' energy: -155.721 flat angles C4'-P-C4' energy: -162.979 flat angles P-C4'-P energy: -111.422 tors. eta vs tors. theta energy: -203.795 Dist. restrs. and SS energy: 55.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -2112.883196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.883196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.485268 (E_RNA) where: Base-Base interactions energy: -1486.010 where: short stacking energy: -629.696 Base-Backbone interact. energy: -1.750 local terms energy: -678.724838 where: bonds (distance) C4'-P energy: -142.819 bonds (distance) P-C4' energy: -134.551 flat angles C4'-P-C4' energy: -130.898 flat angles P-C4'-P energy: -93.075 tors. eta vs tors. theta energy: -177.381 Dist. restrs. and SS energy: 53.602 (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: 4 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -2099.237413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.237413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.759543 (E_RNA) where: Base-Base interactions energy: -1519.953 where: short stacking energy: -616.004 Base-Backbone interact. energy: -3.939 local terms energy: -629.867100 where: bonds (distance) C4'-P energy: -140.081 bonds (distance) P-C4' energy: -111.944 flat angles C4'-P-C4' energy: -110.170 flat angles P-C4'-P energy: -92.929 tors. eta vs tors. theta energy: -174.742 Dist. restrs. and SS energy: 54.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -1873.865244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.865244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.448084 (E_RNA) where: Base-Base interactions energy: -1287.730 where: short stacking energy: -516.127 Base-Backbone interact. energy: -2.149 local terms energy: -645.569253 where: bonds (distance) C4'-P energy: -139.704 bonds (distance) P-C4' energy: -127.806 flat angles C4'-P-C4' energy: -162.124 flat angles P-C4'-P energy: -82.142 tors. eta vs tors. theta energy: -133.793 Dist. restrs. and SS energy: 61.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -2964.934534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2964.934534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3017.121817 (E_RNA) where: Base-Base interactions energy: -2093.617 where: short stacking energy: -883.536 Base-Backbone interact. energy: -1.272 local terms energy: -922.233304 where: bonds (distance) C4'-P energy: -164.535 bonds (distance) P-C4' energy: -162.410 flat angles C4'-P-C4' energy: -190.176 flat angles P-C4'-P energy: -128.617 tors. eta vs tors. theta energy: -276.495 Dist. restrs. and SS energy: 52.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -2896.455729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2896.455729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2943.649067 (E_RNA) where: Base-Base interactions energy: -2066.848 where: short stacking energy: -863.423 Base-Backbone interact. energy: -1.224 local terms energy: -875.577529 where: bonds (distance) C4'-P energy: -144.595 bonds (distance) P-C4' energy: -147.891 flat angles C4'-P-C4' energy: -181.241 flat angles P-C4'-P energy: -125.746 tors. eta vs tors. theta energy: -276.105 Dist. restrs. and SS energy: 47.193 (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: 226 Temperature: 1.000000 Total energy: -2791.419111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2791.419111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2840.227773 (E_RNA) where: Base-Base interactions energy: -1971.439 where: short stacking energy: -837.109 Base-Backbone interact. energy: -1.895 local terms energy: -866.893350 where: bonds (distance) C4'-P energy: -139.654 bonds (distance) P-C4' energy: -159.734 flat angles C4'-P-C4' energy: -185.952 flat angles P-C4'-P energy: -122.690 tors. eta vs tors. theta energy: -258.864 Dist. restrs. and SS energy: 48.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -2657.387272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2657.387272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2705.704283 (E_RNA) where: Base-Base interactions energy: -1906.278 where: short stacking energy: -778.154 Base-Backbone interact. energy: -3.620 local terms energy: -795.806169 where: bonds (distance) C4'-P energy: -137.627 bonds (distance) P-C4' energy: -154.285 flat angles C4'-P-C4' energy: -169.473 flat angles P-C4'-P energy: -102.246 tors. eta vs tors. theta energy: -232.175 Dist. restrs. and SS energy: 48.317 (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: 8 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -2527.014304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2527.014304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2579.963068 (E_RNA) where: Base-Base interactions energy: -1798.685 where: short stacking energy: -762.236 Base-Backbone interact. energy: -2.904 local terms energy: -778.374573 where: bonds (distance) C4'-P energy: -134.339 bonds (distance) P-C4' energy: -143.053 flat angles C4'-P-C4' energy: -165.588 flat angles P-C4'-P energy: -111.116 tors. eta vs tors. theta energy: -224.279 Dist. restrs. and SS energy: 52.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -2363.482395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2363.482395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2413.882862 (E_RNA) where: Base-Base interactions energy: -1648.079 where: short stacking energy: -715.746 Base-Backbone interact. energy: -2.618 local terms energy: -763.185771 where: bonds (distance) C4'-P energy: -140.598 bonds (distance) P-C4' energy: -144.811 flat angles C4'-P-C4' energy: -175.418 flat angles P-C4'-P energy: -89.015 tors. eta vs tors. theta energy: -213.343 Dist. restrs. and SS energy: 50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -2157.618023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.618023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.910766 (E_RNA) where: Base-Base interactions energy: -1514.274 where: short stacking energy: -642.465 Base-Backbone interact. energy: -1.759 local terms energy: -697.878050 where: bonds (distance) C4'-P energy: -121.187 bonds (distance) P-C4' energy: -138.743 flat angles C4'-P-C4' energy: -163.198 flat angles P-C4'-P energy: -88.495 tors. eta vs tors. theta energy: -186.255 Dist. restrs. and SS energy: 56.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -2174.694907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.694907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.347609 (E_RNA) where: Base-Base interactions energy: -1550.018 where: short stacking energy: -640.449 Base-Backbone interact. energy: -1.865 local terms energy: -678.464974 where: bonds (distance) C4'-P energy: -123.418 bonds (distance) P-C4' energy: -130.360 flat angles C4'-P-C4' energy: -143.336 flat angles P-C4'-P energy: -93.081 tors. eta vs tors. theta energy: -188.271 Dist. restrs. and SS energy: 55.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -2080.419024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.419024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.038987 (E_RNA) where: Base-Base interactions energy: -1517.543 where: short stacking energy: -607.209 Base-Backbone interact. energy: -0.737 local terms energy: -616.759140 where: bonds (distance) C4'-P energy: -125.776 bonds (distance) P-C4' energy: -110.988 flat angles C4'-P-C4' energy: -135.675 flat angles P-C4'-P energy: -82.304 tors. eta vs tors. theta energy: -162.017 Dist. restrs. and SS energy: 54.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -1885.440774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.440774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.374560 (E_RNA) where: Base-Base interactions energy: -1359.172 where: short stacking energy: -541.922 Base-Backbone interact. energy: -4.122 local terms energy: -581.080362 where: bonds (distance) C4'-P energy: -107.457 bonds (distance) P-C4' energy: -111.446 flat angles C4'-P-C4' energy: -129.450 flat angles P-C4'-P energy: -82.462 tors. eta vs tors. theta energy: -150.265 Dist. restrs. and SS energy: 58.934 (S_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: 227 Temperature: 0.900000 Total energy: -3006.727191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3006.727191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3057.743982 (E_RNA) where: Base-Base interactions energy: -2160.510 where: short stacking energy: -908.174 Base-Backbone interact. energy: -1.037 local terms energy: -896.196402 where: bonds (distance) C4'-P energy: -141.160 bonds (distance) P-C4' energy: -179.826 flat angles C4'-P-C4' energy: -189.682 flat angles P-C4'-P energy: -127.938 tors. eta vs tors. theta energy: -257.590 Dist. restrs. and SS energy: 51.017 (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: 1 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -2896.106342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2896.106342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2942.311942 (E_RNA) where: Base-Base interactions energy: -2041.098 where: short stacking energy: -868.794 Base-Backbone interact. energy: -4.070 local terms energy: -897.143331 where: bonds (distance) C4'-P energy: -144.237 bonds (distance) P-C4' energy: -142.321 flat angles C4'-P-C4' energy: -197.057 flat angles P-C4'-P energy: -132.739 tors. eta vs tors. theta energy: -280.789 Dist. restrs. and SS energy: 46.206 (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: 5 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -2808.216720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2808.216720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2855.718104 (E_RNA) where: Base-Base interactions energy: -1989.204 where: short stacking energy: -851.132 Base-Backbone interact. energy: 1.991 local terms energy: -868.505540 where: bonds (distance) C4'-P energy: -150.425 bonds (distance) P-C4' energy: -163.488 flat angles C4'-P-C4' energy: -177.156 flat angles P-C4'-P energy: -118.461 tors. eta vs tors. theta energy: -258.976 Dist. restrs. and SS energy: 47.501 (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: 6 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -2640.218794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2640.218794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2686.725200 (E_RNA) where: Base-Base interactions energy: -1870.138 where: short stacking energy: -778.258 Base-Backbone interact. energy: -1.887 local terms energy: -814.699786 where: bonds (distance) C4'-P energy: -145.279 bonds (distance) P-C4' energy: -138.935 flat angles C4'-P-C4' energy: -180.781 flat angles P-C4'-P energy: -113.871 tors. eta vs tors. theta energy: -235.834 Dist. restrs. and SS energy: 46.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -2548.914822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2548.914822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2594.316124 (E_RNA) where: Base-Base interactions energy: -1796.052 where: short stacking energy: -765.117 Base-Backbone interact. energy: -2.882 local terms energy: -795.382611 where: bonds (distance) C4'-P energy: -139.512 bonds (distance) P-C4' energy: -136.375 flat angles C4'-P-C4' energy: -169.706 flat angles P-C4'-P energy: -110.662 tors. eta vs tors. theta energy: -239.128 Dist. restrs. and SS energy: 45.401 (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: 227 Temperature: 1.150000 Total energy: -2306.699182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.699182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2361.038164 (E_RNA) where: Base-Base interactions energy: -1628.303 where: short stacking energy: -674.392 Base-Backbone interact. energy: -0.771 local terms energy: -731.964419 where: bonds (distance) C4'-P energy: -122.652 bonds (distance) P-C4' energy: -152.873 flat angles C4'-P-C4' energy: -156.941 flat angles P-C4'-P energy: -98.695 tors. eta vs tors. theta energy: -200.803 Dist. restrs. and SS energy: 54.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -2179.557358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.557358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.367934 (E_RNA) where: Base-Base interactions energy: -1524.726 where: short stacking energy: -636.878 Base-Backbone interact. energy: 2.536 local terms energy: -712.177611 where: bonds (distance) C4'-P energy: -139.919 bonds (distance) P-C4' energy: -130.785 flat angles C4'-P-C4' energy: -158.342 flat angles P-C4'-P energy: -98.922 tors. eta vs tors. theta energy: -184.210 Dist. restrs. and SS energy: 54.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -2238.273487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.273487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.819612 (E_RNA) where: Base-Base interactions energy: -1569.359 where: short stacking energy: -684.045 Base-Backbone interact. energy: -0.369 local terms energy: -719.092158 where: bonds (distance) C4'-P energy: -133.367 bonds (distance) P-C4' energy: -144.873 flat angles C4'-P-C4' energy: -153.403 flat angles P-C4'-P energy: -82.868 tors. eta vs tors. theta energy: -204.581 Dist. restrs. and SS energy: 50.546 (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: 4 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -2025.251562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.251562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.967116 (E_RNA) where: Base-Base interactions energy: -1421.069 where: short stacking energy: -567.173 Base-Backbone interact. energy: 1.621 local terms energy: -659.518584 where: bonds (distance) C4'-P energy: -117.792 bonds (distance) P-C4' energy: -135.974 flat angles C4'-P-C4' energy: -142.257 flat angles P-C4'-P energy: -95.982 tors. eta vs tors. theta energy: -167.513 Dist. restrs. and SS energy: 53.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -1811.625482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.625482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.116939 (E_RNA) where: Base-Base interactions energy: -1270.999 where: short stacking energy: -529.170 Base-Backbone interact. energy: 1.082 local terms energy: -605.199940 where: bonds (distance) C4'-P energy: -108.052 bonds (distance) P-C4' energy: -144.524 flat angles C4'-P-C4' energy: -128.137 flat angles P-C4'-P energy: -91.467 tors. eta vs tors. theta energy: -133.020 Dist. restrs. and SS energy: 63.491 (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: 3 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -2996.646625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2996.646625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3048.296388 (E_RNA) where: Base-Base interactions energy: -2138.027 where: short stacking energy: -906.752 Base-Backbone interact. energy: -1.719 local terms energy: -908.551207 where: bonds (distance) C4'-P energy: -165.587 bonds (distance) P-C4' energy: -158.899 flat angles C4'-P-C4' energy: -186.537 flat angles P-C4'-P energy: -119.641 tors. eta vs tors. theta energy: -277.887 Dist. restrs. and SS energy: 51.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -2895.507427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2895.507427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2945.437337 (E_RNA) where: Base-Base interactions energy: -2067.225 where: short stacking energy: -872.712 Base-Backbone interact. energy: -3.254 local terms energy: -874.958197 where: bonds (distance) C4'-P energy: -141.568 bonds (distance) P-C4' energy: -159.330 flat angles C4'-P-C4' energy: -182.036 flat angles P-C4'-P energy: -125.070 tors. eta vs tors. theta energy: -266.955 Dist. restrs. and SS energy: 49.930 (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: 5 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -2793.009449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2793.009449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2842.687757 (E_RNA) where: Base-Base interactions energy: -1988.393 where: short stacking energy: -837.554 Base-Backbone interact. energy: -2.628 local terms energy: -851.666962 where: bonds (distance) C4'-P energy: -144.545 bonds (distance) P-C4' energy: -134.536 flat angles C4'-P-C4' energy: -185.173 flat angles P-C4'-P energy: -122.834 tors. eta vs tors. theta energy: -264.578 Dist. restrs. and SS energy: 49.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -2648.153961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2648.153961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2689.752700 (E_RNA) where: Base-Base interactions energy: -1895.291 where: short stacking energy: -817.490 Base-Backbone interact. energy: -3.262 local terms energy: -791.200156 where: bonds (distance) C4'-P energy: -154.869 bonds (distance) P-C4' energy: -120.506 flat angles C4'-P-C4' energy: -151.619 flat angles P-C4'-P energy: -123.531 tors. eta vs tors. theta energy: -240.675 Dist. restrs. and SS energy: 41.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -2528.894238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2528.894238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2582.720077 (E_RNA) where: Base-Base interactions energy: -1807.339 where: short stacking energy: -751.356 Base-Backbone interact. energy: -2.286 local terms energy: -773.095179 where: bonds (distance) C4'-P energy: -128.298 bonds (distance) P-C4' energy: -138.561 flat angles C4'-P-C4' energy: -185.555 flat angles P-C4'-P energy: -106.984 tors. eta vs tors. theta energy: -213.697 Dist. restrs. and SS energy: 53.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -2433.486618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2433.486618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2485.714712 (E_RNA) where: Base-Base interactions energy: -1731.083 where: short stacking energy: -726.940 Base-Backbone interact. energy: -3.326 local terms energy: -751.306157 where: bonds (distance) C4'-P energy: -115.994 bonds (distance) P-C4' energy: -129.866 flat angles C4'-P-C4' energy: -169.415 flat angles P-C4'-P energy: -111.331 tors. eta vs tors. theta energy: -224.700 Dist. restrs. and SS energy: 52.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -2278.819393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.819393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2324.087434 (E_RNA) where: Base-Base interactions energy: -1608.899 where: short stacking energy: -682.784 Base-Backbone interact. energy: -0.084 local terms energy: -715.104344 where: bonds (distance) C4'-P energy: -118.265 bonds (distance) P-C4' energy: -145.113 flat angles C4'-P-C4' energy: -140.876 flat angles P-C4'-P energy: -99.966 tors. eta vs tors. theta energy: -210.884 Dist. restrs. and SS energy: 45.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -2119.750771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.750771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.977346 (E_RNA) where: Base-Base interactions energy: -1493.992 where: short stacking energy: -628.840 Base-Backbone interact. energy: 1.392 local terms energy: -677.376547 where: bonds (distance) C4'-P energy: -133.642 bonds (distance) P-C4' energy: -134.418 flat angles C4'-P-C4' energy: -143.260 flat angles P-C4'-P energy: -78.222 tors. eta vs tors. theta energy: -187.835 Dist. restrs. and SS energy: 50.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -2064.560020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.560020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.577983 (E_RNA) where: Base-Base interactions energy: -1470.127 where: short stacking energy: -577.835 Base-Backbone interact. energy: -3.460 local terms energy: -654.991613 where: bonds (distance) C4'-P energy: -110.112 bonds (distance) P-C4' energy: -134.343 flat angles C4'-P-C4' energy: -151.305 flat angles P-C4'-P energy: -99.795 tors. eta vs tors. theta energy: -159.436 Dist. restrs. and SS energy: 64.018 (S_DIST_RNA) chem. 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: -1889.057416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.057416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.852704 (E_RNA) where: Base-Base interactions energy: -1340.537 where: short stacking energy: -539.982 Base-Backbone interact. energy: 1.113 local terms energy: -602.428971 where: bonds (distance) C4'-P energy: -124.395 bonds (distance) P-C4' energy: -118.277 flat angles C4'-P-C4' energy: -130.046 flat angles P-C4'-P energy: -73.899 tors. eta vs tors. theta energy: -155.812 Dist. restrs. and SS energy: 52.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -2988.436654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2988.436654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3034.601593 (E_RNA) where: Base-Base interactions energy: -2133.832 where: short stacking energy: -883.244 Base-Backbone interact. energy: 0.879 local terms energy: -901.648853 where: bonds (distance) C4'-P energy: -163.727 bonds (distance) P-C4' energy: -153.892 flat angles C4'-P-C4' energy: -187.151 flat angles P-C4'-P energy: -127.840 tors. eta vs tors. theta energy: -269.039 Dist. restrs. and SS energy: 46.165 (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: 1 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -2913.179017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2913.179017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2957.898248 (E_RNA) where: Base-Base interactions energy: -2045.626 where: short stacking energy: -875.314 Base-Backbone interact. energy: -3.741 local terms energy: -908.531201 where: bonds (distance) C4'-P energy: -147.003 bonds (distance) P-C4' energy: -155.609 flat angles C4'-P-C4' energy: -191.882 flat angles P-C4'-P energy: -135.511 tors. eta vs tors. theta energy: -278.526 Dist. restrs. and SS energy: 44.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -2802.104020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2802.104020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2851.488696 (E_RNA) where: Base-Base interactions energy: -1980.903 where: short stacking energy: -815.122 Base-Backbone interact. energy: 2.359 local terms energy: -872.944727 where: bonds (distance) C4'-P energy: -145.187 bonds (distance) P-C4' energy: -161.940 flat angles C4'-P-C4' energy: -184.200 flat angles P-C4'-P energy: -129.193 tors. eta vs tors. theta energy: -252.425 Dist. restrs. and SS energy: 49.385 (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: 6 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -2665.754180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2665.754180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2708.054101 (E_RNA) where: Base-Base interactions energy: -1898.966 where: short stacking energy: -787.671 Base-Backbone interact. energy: 1.514 local terms energy: -810.602278 where: bonds (distance) C4'-P energy: -142.516 bonds (distance) P-C4' energy: -152.205 flat angles C4'-P-C4' energy: -153.140 flat angles P-C4'-P energy: -122.316 tors. eta vs tors. theta energy: -240.424 Dist. restrs. and SS energy: 42.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -2588.867324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2588.867324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2635.743706 (E_RNA) where: Base-Base interactions energy: -1838.528 where: short stacking energy: -781.869 Base-Backbone interact. energy: 1.434 local terms energy: -798.649361 where: bonds (distance) C4'-P energy: -142.945 bonds (distance) P-C4' energy: -137.459 flat angles C4'-P-C4' energy: -169.371 flat angles P-C4'-P energy: -107.319 tors. eta vs tors. theta energy: -241.556 Dist. restrs. and SS energy: 46.876 (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: 2 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -2389.841322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2389.841322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2441.590073 (E_RNA) where: Base-Base interactions energy: -1713.994 where: short stacking energy: -731.013 Base-Backbone interact. energy: 0.884 local terms energy: -728.479718 where: bonds (distance) C4'-P energy: -124.533 bonds (distance) P-C4' energy: -121.713 flat angles C4'-P-C4' energy: -159.315 flat angles P-C4'-P energy: -97.111 tors. eta vs tors. theta energy: -225.807 Dist. restrs. and SS energy: 51.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -2245.457288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.457288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2296.721137 (E_RNA) where: Base-Base interactions energy: -1597.852 where: short stacking energy: -674.270 Base-Backbone interact. energy: 2.706 local terms energy: -701.575549 where: bonds (distance) C4'-P energy: -132.896 bonds (distance) P-C4' energy: -123.819 flat angles C4'-P-C4' energy: -135.048 flat angles P-C4'-P energy: -107.592 tors. eta vs tors. theta energy: -202.220 Dist. restrs. and SS energy: 51.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -2089.681846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.681846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.858010 (E_RNA) where: Base-Base interactions energy: -1486.711 where: short stacking energy: -608.510 Base-Backbone interact. energy: 2.418 local terms energy: -657.565433 where: bonds (distance) C4'-P energy: -133.876 bonds (distance) P-C4' energy: -124.164 flat angles C4'-P-C4' energy: -149.751 flat angles P-C4'-P energy: -80.645 tors. eta vs tors. theta energy: -169.129 Dist. restrs. and SS energy: 52.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -1990.418854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.418854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.741534 (E_RNA) where: Base-Base interactions energy: -1453.226 where: short stacking energy: -603.706 Base-Backbone interact. energy: -1.480 local terms energy: -602.035636 where: bonds (distance) C4'-P energy: -92.683 bonds (distance) P-C4' energy: -140.912 flat angles C4'-P-C4' energy: -127.846 flat angles P-C4'-P energy: -75.515 tors. eta vs tors. theta energy: -165.079 Dist. restrs. and SS energy: 66.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -1903.729869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.729869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.732234 (E_RNA) where: Base-Base interactions energy: -1361.520 where: short stacking energy: -564.488 Base-Backbone interact. energy: 2.393 local terms energy: -612.605713 where: bonds (distance) C4'-P energy: -116.594 bonds (distance) P-C4' energy: -120.591 flat angles C4'-P-C4' energy: -133.952 flat angles P-C4'-P energy: -68.688 tors. eta vs tors. theta energy: -172.781 Dist. restrs. and SS energy: 68.002 (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: 3 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -3010.646449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3010.646449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3056.217501 (E_RNA) where: Base-Base interactions energy: -2108.847 where: short stacking energy: -893.438 Base-Backbone interact. energy: 1.293 local terms energy: -948.663418 where: bonds (distance) C4'-P energy: -180.550 bonds (distance) P-C4' energy: -164.647 flat angles C4'-P-C4' energy: -195.338 flat angles P-C4'-P energy: -132.424 tors. eta vs tors. theta energy: -275.704 Dist. restrs. and SS energy: 45.571 (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: 1 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -2897.403330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2897.403330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2946.879374 (E_RNA) where: Base-Base interactions energy: -2041.482 where: short stacking energy: -876.902 Base-Backbone interact. energy: -4.579 local terms energy: -900.818847 where: bonds (distance) C4'-P energy: -159.776 bonds (distance) P-C4' energy: -157.007 flat angles C4'-P-C4' energy: -184.150 flat angles P-C4'-P energy: -125.469 tors. eta vs tors. theta energy: -274.417 Dist. restrs. and SS energy: 49.476 (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: 5 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -2796.877274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2796.877274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2842.755821 (E_RNA) where: Base-Base interactions energy: -1969.738 where: short stacking energy: -822.282 Base-Backbone interact. energy: -1.729 local terms energy: -871.288525 where: bonds (distance) C4'-P energy: -152.634 bonds (distance) P-C4' energy: -165.878 flat angles C4'-P-C4' energy: -173.077 flat angles P-C4'-P energy: -116.693 tors. eta vs tors. theta energy: -263.007 Dist. restrs. and SS energy: 45.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -2625.923783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2625.923783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2670.930467 (E_RNA) where: Base-Base interactions energy: -1861.332 where: short stacking energy: -768.610 Base-Backbone interact. energy: -1.761 local terms energy: -807.837071 where: bonds (distance) C4'-P energy: -124.670 bonds (distance) P-C4' energy: -163.642 flat angles C4'-P-C4' energy: -172.295 flat angles P-C4'-P energy: -108.678 tors. eta vs tors. theta energy: -238.552 Dist. restrs. and SS energy: 45.007 (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: 8 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -2554.523531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2554.523531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2603.241585 (E_RNA) where: Base-Base interactions energy: -1792.885 where: short stacking energy: -747.640 Base-Backbone interact. energy: -2.480 local terms energy: -807.877005 where: bonds (distance) C4'-P energy: -139.086 bonds (distance) P-C4' energy: -143.868 flat angles C4'-P-C4' energy: -177.578 flat angles P-C4'-P energy: -121.564 tors. eta vs tors. theta energy: -225.781 Dist. restrs. and SS energy: 48.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -2392.821505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2392.821505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2451.990689 (E_RNA) where: Base-Base interactions energy: -1701.954 where: short stacking energy: -717.945 Base-Backbone interact. energy: 1.392 local terms energy: -751.428560 where: bonds (distance) C4'-P energy: -136.732 bonds (distance) P-C4' energy: -131.807 flat angles C4'-P-C4' energy: -166.078 flat angles P-C4'-P energy: -99.395 tors. eta vs tors. theta energy: -217.416 Dist. restrs. and SS energy: 59.169 (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: 9 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -2244.175803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.175803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.323493 (E_RNA) where: Base-Base interactions energy: -1586.720 where: short stacking energy: -659.817 Base-Backbone interact. energy: -1.468 local terms energy: -703.136128 where: bonds (distance) C4'-P energy: -113.219 bonds (distance) P-C4' energy: -131.920 flat angles C4'-P-C4' energy: -159.787 flat angles P-C4'-P energy: -100.134 tors. eta vs tors. theta energy: -198.075 Dist. restrs. and SS energy: 47.148 (S_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: 230 Temperature: 1.250000 Total energy: -2092.336091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.336091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.574398 (E_RNA) where: Base-Base interactions energy: -1495.050 where: short stacking energy: -615.459 Base-Backbone interact. energy: 4.070 local terms energy: -650.594668 where: bonds (distance) C4'-P energy: -132.547 bonds (distance) P-C4' energy: -111.605 flat angles C4'-P-C4' energy: -146.462 flat angles P-C4'-P energy: -93.281 tors. eta vs tors. theta energy: -166.701 Dist. restrs. and SS energy: 49.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -2045.473458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.473458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.964535 (E_RNA) where: Base-Base interactions energy: -1464.869 where: short stacking energy: -595.802 Base-Backbone interact. energy: -4.644 local terms energy: -638.451142 where: bonds (distance) C4'-P energy: -129.466 bonds (distance) P-C4' energy: -124.388 flat angles C4'-P-C4' energy: -131.150 flat angles P-C4'-P energy: -87.571 tors. eta vs tors. theta energy: -165.877 Dist. restrs. and SS energy: 62.491 (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: 230 Temperature: 1.350000 Total energy: -1876.485753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.485753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.510583 (E_RNA) where: Base-Base interactions energy: -1330.413 where: short stacking energy: -566.182 Base-Backbone interact. energy: 0.260 local terms energy: -597.357128 where: bonds (distance) C4'-P energy: -100.235 bonds (distance) P-C4' energy: -133.756 flat angles C4'-P-C4' energy: -127.086 flat angles P-C4'-P energy: -76.389 tors. eta vs tors. theta energy: -159.891 Dist. restrs. and SS energy: 51.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -3011.416540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3011.416540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3060.105375 (E_RNA) where: Base-Base interactions energy: -2129.388 where: short stacking energy: -890.456 Base-Backbone interact. energy: -4.488 local terms energy: -926.229093 where: bonds (distance) C4'-P energy: -153.742 bonds (distance) P-C4' energy: -157.656 flat angles C4'-P-C4' energy: -195.452 flat angles P-C4'-P energy: -146.855 tors. eta vs tors. theta energy: -272.524 Dist. restrs. and SS energy: 48.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -2895.729477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2895.729477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2942.193986 (E_RNA) where: Base-Base interactions energy: -2029.532 where: short stacking energy: -881.432 Base-Backbone interact. energy: -4.091 local terms energy: -908.570876 where: bonds (distance) C4'-P energy: -146.863 bonds (distance) P-C4' energy: -152.575 flat angles C4'-P-C4' energy: -193.655 flat angles P-C4'-P energy: -133.757 tors. eta vs tors. theta energy: -281.720 Dist. restrs. and SS energy: 46.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -2803.503087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2803.503087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2851.496069 (E_RNA) where: Base-Base interactions energy: -1991.296 where: short stacking energy: -848.384 Base-Backbone interact. energy: 2.845 local terms energy: -863.044557 where: bonds (distance) C4'-P energy: -136.042 bonds (distance) P-C4' energy: -147.987 flat angles C4'-P-C4' energy: -178.847 flat angles P-C4'-P energy: -137.322 tors. eta vs tors. theta energy: -262.847 Dist. restrs. and SS energy: 47.993 (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: 6 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -2644.734665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2644.734665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2693.014663 (E_RNA) where: Base-Base interactions energy: -1870.881 where: short stacking energy: -785.527 Base-Backbone interact. energy: -3.007 local terms energy: -819.127092 where: bonds (distance) C4'-P energy: -148.363 bonds (distance) P-C4' energy: -142.038 flat angles C4'-P-C4' energy: -176.385 flat angles P-C4'-P energy: -118.417 tors. eta vs tors. theta energy: -233.924 Dist. restrs. and SS energy: 48.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -2542.736788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2542.736788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2595.642879 (E_RNA) where: Base-Base interactions energy: -1811.443 where: short stacking energy: -774.671 Base-Backbone interact. energy: -4.278 local terms energy: -779.922059 where: bonds (distance) C4'-P energy: -129.050 bonds (distance) P-C4' energy: -129.260 flat angles C4'-P-C4' energy: -181.022 flat angles P-C4'-P energy: -102.953 tors. eta vs tors. theta energy: -237.637 Dist. restrs. and SS energy: 52.906 (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: 231 Temperature: 1.150000 Total energy: -2415.800294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2415.800294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2465.675922 (E_RNA) where: Base-Base interactions energy: -1704.485 where: short stacking energy: -700.169 Base-Backbone interact. energy: 0.334 local terms energy: -761.524551 where: bonds (distance) C4'-P energy: -133.245 bonds (distance) P-C4' energy: -138.720 flat angles C4'-P-C4' energy: -160.960 flat angles P-C4'-P energy: -105.306 tors. eta vs tors. theta energy: -223.294 Dist. restrs. and SS energy: 49.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -2273.235511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.235511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.349102 (E_RNA) where: Base-Base interactions energy: -1635.330 where: short stacking energy: -692.268 Base-Backbone interact. energy: 0.718 local terms energy: -684.737056 where: bonds (distance) C4'-P energy: -114.331 bonds (distance) P-C4' energy: -117.677 flat angles C4'-P-C4' energy: -152.841 flat angles P-C4'-P energy: -97.643 tors. eta vs tors. theta energy: -202.245 Dist. restrs. and SS energy: 46.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -2104.316631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.316631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.065017 (E_RNA) where: Base-Base interactions energy: -1503.237 where: short stacking energy: -638.274 Base-Backbone interact. energy: -2.699 local terms energy: -650.129547 where: bonds (distance) C4'-P energy: -128.718 bonds (distance) P-C4' energy: -126.495 flat angles C4'-P-C4' energy: -152.771 flat angles P-C4'-P energy: -72.813 tors. eta vs tors. theta energy: -169.332 Dist. restrs. and SS energy: 51.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -2079.979435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.979435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.479390 (E_RNA) where: Base-Base interactions energy: -1466.429 where: short stacking energy: -599.916 Base-Backbone interact. energy: 1.420 local terms energy: -670.471205 where: bonds (distance) C4'-P energy: -139.679 bonds (distance) P-C4' energy: -133.103 flat angles C4'-P-C4' energy: -137.644 flat angles P-C4'-P energy: -88.664 tors. eta vs tors. theta energy: -171.381 Dist. restrs. and SS energy: 55.500 (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: 10 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -1882.997618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.997618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.925884 (E_RNA) where: Base-Base interactions energy: -1317.576 where: short stacking energy: -533.391 Base-Backbone interact. energy: -1.702 local terms energy: -626.647819 where: bonds (distance) C4'-P energy: -130.135 bonds (distance) P-C4' energy: -114.447 flat angles C4'-P-C4' energy: -137.689 flat angles P-C4'-P energy: -103.965 tors. eta vs tors. theta energy: -140.412 Dist. restrs. and SS energy: 62.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -2998.511576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2998.511576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3050.350742 (E_RNA) where: Base-Base interactions energy: -2118.944 where: short stacking energy: -888.071 Base-Backbone interact. energy: -1.149 local terms energy: -930.257781 where: bonds (distance) C4'-P energy: -173.177 bonds (distance) P-C4' energy: -148.530 flat angles C4'-P-C4' energy: -196.125 flat angles P-C4'-P energy: -135.749 tors. eta vs tors. theta energy: -276.677 Dist. restrs. and SS energy: 51.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -2860.653302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2860.653302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2910.006445 (E_RNA) where: Base-Base interactions energy: -2006.589 where: short stacking energy: -822.940 Base-Backbone interact. energy: -2.513 local terms energy: -900.904199 where: bonds (distance) C4'-P energy: -157.520 bonds (distance) P-C4' energy: -172.266 flat angles C4'-P-C4' energy: -190.772 flat angles P-C4'-P energy: -120.733 tors. eta vs tors. theta energy: -259.614 Dist. restrs. and SS energy: 49.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -2793.678175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2793.678175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2837.723837 (E_RNA) where: Base-Base interactions energy: -1986.713 where: short stacking energy: -839.992 Base-Backbone interact. energy: 3.266 local terms energy: -854.276904 where: bonds (distance) C4'-P energy: -130.086 bonds (distance) P-C4' energy: -167.182 flat angles C4'-P-C4' energy: -182.946 flat angles P-C4'-P energy: -108.658 tors. eta vs tors. theta energy: -265.406 Dist. restrs. and SS energy: 44.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -2674.878152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2674.878152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2721.695404 (E_RNA) where: Base-Base interactions energy: -1885.532 where: short stacking energy: -796.987 Base-Backbone interact. energy: 1.243 local terms energy: -837.406287 where: bonds (distance) C4'-P energy: -147.608 bonds (distance) P-C4' energy: -159.413 flat angles C4'-P-C4' energy: -180.412 flat angles P-C4'-P energy: -110.024 tors. eta vs tors. theta energy: -239.949 Dist. restrs. and SS energy: 46.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -2579.524763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2579.524763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2625.905751 (E_RNA) where: Base-Base interactions energy: -1804.960 where: short stacking energy: -797.305 Base-Backbone interact. energy: -2.605 local terms energy: -818.340753 where: bonds (distance) C4'-P energy: -124.385 bonds (distance) P-C4' energy: -143.921 flat angles C4'-P-C4' energy: -174.130 flat angles P-C4'-P energy: -129.012 tors. eta vs tors. theta energy: -246.894 Dist. restrs. and SS energy: 46.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -2392.802558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2392.802558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2435.179792 (E_RNA) where: Base-Base interactions energy: -1664.150 where: short stacking energy: -704.645 Base-Backbone interact. energy: -3.664 local terms energy: -767.365980 where: bonds (distance) C4'-P energy: -123.260 bonds (distance) P-C4' energy: -153.935 flat angles C4'-P-C4' energy: -166.217 flat angles P-C4'-P energy: -110.778 tors. eta vs tors. theta energy: -213.176 Dist. restrs. and SS energy: 42.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -2225.302730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.302730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.267897 (E_RNA) where: Base-Base interactions energy: -1599.049 where: short stacking energy: -658.635 Base-Backbone interact. energy: -0.569 local terms energy: -677.649589 where: bonds (distance) C4'-P energy: -125.636 bonds (distance) P-C4' energy: -117.780 flat angles C4'-P-C4' energy: -139.032 flat angles P-C4'-P energy: -91.940 tors. eta vs tors. theta energy: -203.262 Dist. restrs. and SS energy: 51.965 (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: 7 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -2081.695776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.695776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.274531 (E_RNA) where: Base-Base interactions energy: -1458.127 where: short stacking energy: -627.092 Base-Backbone interact. energy: 8.485 local terms energy: -691.632789 where: bonds (distance) C4'-P energy: -130.550 bonds (distance) P-C4' energy: -141.445 flat angles C4'-P-C4' energy: -150.417 flat angles P-C4'-P energy: -83.824 tors. eta vs tors. theta energy: -185.397 Dist. restrs. and SS energy: 59.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -2048.553969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.553969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.448355 (E_RNA) where: Base-Base interactions energy: -1446.438 where: short stacking energy: -574.995 Base-Backbone interact. energy: 5.307 local terms energy: -670.316716 where: bonds (distance) C4'-P energy: -119.535 bonds (distance) P-C4' energy: -138.784 flat angles C4'-P-C4' energy: -156.778 flat angles P-C4'-P energy: -91.513 tors. eta vs tors. theta energy: -163.707 Dist. restrs. and SS energy: 62.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -1890.347170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.347170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.545617 (E_RNA) where: Base-Base interactions energy: -1345.531 where: short stacking energy: -559.036 Base-Backbone interact. energy: -2.183 local terms energy: -596.831505 where: bonds (distance) C4'-P energy: -99.654 bonds (distance) P-C4' energy: -130.524 flat angles C4'-P-C4' energy: -151.217 flat angles P-C4'-P energy: -68.744 tors. eta vs tors. theta energy: -146.692 Dist. restrs. and SS energy: 54.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -2982.156760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2982.156760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3030.409728 (E_RNA) where: Base-Base interactions energy: -2122.131 where: short stacking energy: -873.132 Base-Backbone interact. energy: -2.326 local terms energy: -905.951832 where: bonds (distance) C4'-P energy: -160.719 bonds (distance) P-C4' energy: -160.344 flat angles C4'-P-C4' energy: -186.645 flat angles P-C4'-P energy: -134.345 tors. eta vs tors. theta energy: -263.899 Dist. restrs. and SS energy: 48.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -2893.100584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2893.100584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2941.116945 (E_RNA) where: Base-Base interactions energy: -2056.843 where: short stacking energy: -853.291 Base-Backbone interact. energy: -0.711 local terms energy: -883.563557 where: bonds (distance) C4'-P energy: -158.047 bonds (distance) P-C4' energy: -160.801 flat angles C4'-P-C4' energy: -166.682 flat angles P-C4'-P energy: -121.476 tors. eta vs tors. theta energy: -276.557 Dist. restrs. and SS energy: 48.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -2759.814611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2759.814611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2805.972026 (E_RNA) where: Base-Base interactions energy: -1914.849 where: short stacking energy: -796.909 Base-Backbone interact. energy: 0.274 local terms energy: -891.396316 where: bonds (distance) C4'-P energy: -154.343 bonds (distance) P-C4' energy: -156.295 flat angles C4'-P-C4' energy: -183.050 flat angles P-C4'-P energy: -136.286 tors. eta vs tors. theta energy: -261.422 Dist. restrs. and SS energy: 46.157 (S_DIST_RNA) chem. 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: -2613.579253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2613.579253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2661.044251 (E_RNA) where: Base-Base interactions energy: -1848.305 where: short stacking energy: -770.911 Base-Backbone interact. energy: 0.234 local terms energy: -812.973485 where: bonds (distance) C4'-P energy: -130.920 bonds (distance) P-C4' energy: -152.683 flat angles C4'-P-C4' energy: -178.128 flat angles P-C4'-P energy: -109.846 tors. eta vs tors. theta energy: -241.397 Dist. restrs. and SS energy: 47.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -2549.235031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2549.235031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2600.966581 (E_RNA) where: Base-Base interactions energy: -1807.623 where: short stacking energy: -750.589 Base-Backbone interact. energy: -2.540 local terms energy: -790.804306 where: bonds (distance) C4'-P energy: -142.419 bonds (distance) P-C4' energy: -140.566 flat angles C4'-P-C4' energy: -160.868 flat angles P-C4'-P energy: -115.979 tors. eta vs tors. theta energy: -230.972 Dist. restrs. and SS energy: 51.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -2412.524301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2412.524301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2467.385745 (E_RNA) where: Base-Base interactions energy: -1696.578 where: short stacking energy: -742.623 Base-Backbone interact. energy: -1.805 local terms energy: -769.002522 where: bonds (distance) C4'-P energy: -138.110 bonds (distance) P-C4' energy: -129.283 flat angles C4'-P-C4' energy: -166.476 flat angles P-C4'-P energy: -111.026 tors. eta vs tors. theta energy: -224.108 Dist. restrs. and SS energy: 54.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -2210.332050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.332050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.868002 (E_RNA) where: Base-Base interactions energy: -1558.662 where: short stacking energy: -658.513 Base-Backbone interact. energy: -0.698 local terms energy: -698.507595 where: bonds (distance) C4'-P energy: -100.551 bonds (distance) P-C4' energy: -137.897 flat angles C4'-P-C4' energy: -153.800 flat angles P-C4'-P energy: -99.168 tors. eta vs tors. theta energy: -207.091 Dist. restrs. and SS energy: 47.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -2190.799001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.799001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.164889 (E_RNA) where: Base-Base interactions energy: -1551.579 where: short stacking energy: -615.523 Base-Backbone interact. energy: -1.600 local terms energy: -690.985171 where: bonds (distance) C4'-P energy: -136.646 bonds (distance) P-C4' energy: -139.035 flat angles C4'-P-C4' energy: -143.305 flat angles P-C4'-P energy: -91.941 tors. eta vs tors. theta energy: -180.057 Dist. restrs. and SS energy: 53.366 (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: 7 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -2058.097524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.097524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.176959 (E_RNA) where: Base-Base interactions energy: -1445.964 where: short stacking energy: -603.848 Base-Backbone interact. energy: -2.886 local terms energy: -656.327323 where: bonds (distance) C4'-P energy: -116.092 bonds (distance) P-C4' energy: -118.329 flat angles C4'-P-C4' energy: -151.392 flat angles P-C4'-P energy: -97.195 tors. eta vs tors. theta energy: -173.320 Dist. restrs. and SS energy: 47.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -1809.667423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.667423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.696170 (E_RNA) where: Base-Base interactions energy: -1250.939 where: short stacking energy: -513.923 Base-Backbone interact. energy: -2.660 local terms energy: -609.097975 where: bonds (distance) C4'-P energy: -120.303 bonds (distance) P-C4' energy: -105.874 flat angles C4'-P-C4' energy: -156.043 flat angles P-C4'-P energy: -89.946 tors. eta vs tors. theta energy: -136.932 Dist. restrs. and SS energy: 53.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -3032.925934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3032.925934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3083.357576 (E_RNA) where: Base-Base interactions energy: -2162.084 where: short stacking energy: -876.196 Base-Backbone interact. energy: -3.614 local terms energy: -917.659692 where: bonds (distance) C4'-P energy: -134.210 bonds (distance) P-C4' energy: -169.934 flat angles C4'-P-C4' energy: -197.049 flat angles P-C4'-P energy: -137.228 tors. eta vs tors. theta energy: -279.239 Dist. restrs. and SS energy: 50.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -2865.295243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2865.295243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2912.191328 (E_RNA) where: Base-Base interactions energy: -2022.531 where: short stacking energy: -874.748 Base-Backbone interact. energy: 0.352 local terms energy: -890.012458 where: bonds (distance) C4'-P energy: -151.320 bonds (distance) P-C4' energy: -158.240 flat angles C4'-P-C4' energy: -179.468 flat angles P-C4'-P energy: -126.671 tors. eta vs tors. theta energy: -274.313 Dist. restrs. and SS energy: 46.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -2795.243670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2795.243670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2841.711468 (E_RNA) where: Base-Base interactions energy: -1969.149 where: short stacking energy: -817.976 Base-Backbone interact. energy: 0.661 local terms energy: -873.223215 where: bonds (distance) C4'-P energy: -161.759 bonds (distance) P-C4' energy: -167.195 flat angles C4'-P-C4' energy: -180.565 flat angles P-C4'-P energy: -108.861 tors. eta vs tors. theta energy: -254.844 Dist. restrs. and SS energy: 46.468 (S_DIST_RNA) chem. 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: -2663.980296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2663.980296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2716.994517 (E_RNA) where: Base-Base interactions energy: -1904.147 where: short stacking energy: -786.444 Base-Backbone interact. energy: 1.699 local terms energy: -814.546311 where: bonds (distance) C4'-P energy: -142.390 bonds (distance) P-C4' energy: -143.777 flat angles C4'-P-C4' energy: -174.050 flat angles P-C4'-P energy: -116.771 tors. eta vs tors. theta energy: -237.558 Dist. restrs. and SS energy: 53.014 (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: 2 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -2525.639861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2525.639861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2567.999550 (E_RNA) where: Base-Base interactions energy: -1771.053 where: short stacking energy: -768.911 Base-Backbone interact. energy: -2.450 local terms energy: -794.496218 where: bonds (distance) C4'-P energy: -136.517 bonds (distance) P-C4' energy: -140.476 flat angles C4'-P-C4' energy: -168.797 flat angles P-C4'-P energy: -124.754 tors. eta vs tors. theta energy: -223.953 Dist. restrs. and SS energy: 42.360 (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: 8 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -2483.898410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2483.898410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2535.479155 (E_RNA) where: Base-Base interactions energy: -1766.184 where: short stacking energy: -753.885 Base-Backbone interact. energy: -4.600 local terms energy: -764.694698 where: bonds (distance) C4'-P energy: -127.687 bonds (distance) P-C4' energy: -129.608 flat angles C4'-P-C4' energy: -174.450 flat angles P-C4'-P energy: -101.815 tors. eta vs tors. theta energy: -231.134 Dist. restrs. and SS energy: 51.581 (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: 9 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -2246.454158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.454158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.868575 (E_RNA) where: Base-Base interactions energy: -1564.213 where: short stacking energy: -653.841 Base-Backbone interact. energy: 3.969 local terms energy: -734.624053 where: bonds (distance) C4'-P energy: -133.682 bonds (distance) P-C4' energy: -140.498 flat angles C4'-P-C4' energy: -165.874 flat angles P-C4'-P energy: -90.565 tors. eta vs tors. theta energy: -204.004 Dist. restrs. and SS energy: 48.414 (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: 4 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -2136.531755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.531755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.987278 (E_RNA) where: Base-Base interactions energy: -1519.856 where: short stacking energy: -603.552 Base-Backbone interact. energy: 3.243 local terms energy: -685.373992 where: bonds (distance) C4'-P energy: -125.426 bonds (distance) P-C4' energy: -145.497 flat angles C4'-P-C4' energy: -154.282 flat angles P-C4'-P energy: -81.148 tors. eta vs tors. theta energy: -179.021 Dist. restrs. and SS energy: 65.456 (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: 7 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -1982.630131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.630131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.135474 (E_RNA) where: Base-Base interactions energy: -1393.657 where: short stacking energy: -595.205 Base-Backbone interact. energy: -2.980 local terms energy: -653.498722 where: bonds (distance) C4'-P energy: -118.761 bonds (distance) P-C4' energy: -133.361 flat angles C4'-P-C4' energy: -145.903 flat angles P-C4'-P energy: -84.100 tors. eta vs tors. theta energy: -171.373 Dist. restrs. and SS energy: 67.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -1852.192085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.192085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.385714 (E_RNA) where: Base-Base interactions energy: -1328.638 where: short stacking energy: -536.005 Base-Backbone interact. energy: -0.640 local terms energy: -579.106991 where: bonds (distance) C4'-P energy: -108.064 bonds (distance) P-C4' energy: -113.670 flat angles C4'-P-C4' energy: -128.943 flat angles P-C4'-P energy: -89.690 tors. eta vs tors. theta energy: -138.740 Dist. restrs. and SS energy: 56.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -3005.265382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3005.265382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3054.614432 (E_RNA) where: Base-Base interactions energy: -2132.771 where: short stacking energy: -876.643 Base-Backbone interact. energy: -0.508 local terms energy: -921.335262 where: bonds (distance) C4'-P energy: -162.864 bonds (distance) P-C4' energy: -152.476 flat angles C4'-P-C4' energy: -189.228 flat angles P-C4'-P energy: -142.087 tors. eta vs tors. theta energy: -274.681 Dist. restrs. and SS energy: 49.349 (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: 235 Temperature: 0.950000 Total energy: -2873.425294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2873.425294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2920.704095 (E_RNA) where: Base-Base interactions energy: -2039.584 where: short stacking energy: -867.910 Base-Backbone interact. energy: -3.058 local terms energy: -878.062167 where: bonds (distance) C4'-P energy: -147.506 bonds (distance) P-C4' energy: -150.456 flat angles C4'-P-C4' energy: -190.202 flat angles P-C4'-P energy: -116.556 tors. eta vs tors. theta energy: -273.343 Dist. restrs. and SS energy: 47.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -2804.766535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2804.766535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2853.822862 (E_RNA) where: Base-Base interactions energy: -1966.504 where: short stacking energy: -825.576 Base-Backbone interact. energy: -3.076 local terms energy: -884.243086 where: bonds (distance) C4'-P energy: -139.988 bonds (distance) P-C4' energy: -169.639 flat angles C4'-P-C4' energy: -186.069 flat angles P-C4'-P energy: -132.004 tors. eta vs tors. theta energy: -256.542 Dist. restrs. and SS energy: 49.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -2676.679040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2676.679040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2721.708650 (E_RNA) where: Base-Base interactions energy: -1921.444 where: short stacking energy: -793.614 Base-Backbone interact. energy: -0.508 local terms energy: -799.756570 where: bonds (distance) C4'-P energy: -129.178 bonds (distance) P-C4' energy: -150.389 flat angles C4'-P-C4' energy: -180.536 flat angles P-C4'-P energy: -105.127 tors. eta vs tors. theta energy: -234.527 Dist. restrs. and SS energy: 45.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -2507.213269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2507.213269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2553.689459 (E_RNA) where: Base-Base interactions energy: -1748.458 where: short stacking energy: -742.748 Base-Backbone interact. energy: 0.126 local terms energy: -805.357064 where: bonds (distance) C4'-P energy: -142.033 bonds (distance) P-C4' energy: -150.990 flat angles C4'-P-C4' energy: -168.252 flat angles P-C4'-P energy: -119.076 tors. eta vs tors. theta energy: -225.006 Dist. restrs. and SS energy: 46.476 (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: 8 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -2479.606132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2479.606132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2523.911825 (E_RNA) where: Base-Base interactions energy: -1751.508 where: short stacking energy: -693.388 Base-Backbone interact. energy: 2.281 local terms energy: -774.684165 where: bonds (distance) C4'-P energy: -132.490 bonds (distance) P-C4' energy: -130.389 flat angles C4'-P-C4' energy: -162.296 flat angles P-C4'-P energy: -114.772 tors. eta vs tors. theta energy: -234.737 Dist. restrs. and SS energy: 44.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -2265.745880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2265.745880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2310.814955 (E_RNA) where: Base-Base interactions energy: -1595.284 where: short stacking energy: -662.222 Base-Backbone interact. energy: -0.586 local terms energy: -714.945578 where: bonds (distance) C4'-P energy: -119.853 bonds (distance) P-C4' energy: -141.597 flat angles C4'-P-C4' energy: -153.721 flat angles P-C4'-P energy: -106.758 tors. eta vs tors. theta energy: -193.017 Dist. restrs. and SS energy: 45.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -2172.233227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.233227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.670246 (E_RNA) where: Base-Base interactions energy: -1566.137 where: short stacking energy: -625.855 Base-Backbone interact. energy: 0.913 local terms energy: -681.446236 where: bonds (distance) C4'-P energy: -124.234 bonds (distance) P-C4' energy: -132.047 flat angles C4'-P-C4' energy: -156.372 flat angles P-C4'-P energy: -101.255 tors. eta vs tors. theta energy: -167.538 Dist. restrs. and SS energy: 74.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -2038.661101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.661101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.123363 (E_RNA) where: Base-Base interactions energy: -1478.712 where: short stacking energy: -605.538 Base-Backbone interact. energy: 3.368 local terms energy: -613.779734 where: bonds (distance) C4'-P energy: -121.430 bonds (distance) P-C4' energy: -113.636 flat angles C4'-P-C4' energy: -123.692 flat angles P-C4'-P energy: -83.900 tors. eta vs tors. theta energy: -171.122 Dist. restrs. and SS energy: 50.462 (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: 235 Temperature: 1.350000 Total energy: -1851.279322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.279322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.461706 (E_RNA) where: Base-Base interactions energy: -1278.607 where: short stacking energy: -524.088 Base-Backbone interact. energy: -3.728 local terms energy: -636.127156 where: bonds (distance) C4'-P energy: -131.169 bonds (distance) P-C4' energy: -146.217 flat angles C4'-P-C4' energy: -123.365 flat angles P-C4'-P energy: -95.055 tors. eta vs tors. theta energy: -140.321 Dist. restrs. and SS energy: 67.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -3015.378600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3015.378600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3063.406415 (E_RNA) where: Base-Base interactions energy: -2147.639 where: short stacking energy: -899.637 Base-Backbone interact. energy: -3.117 local terms energy: -912.650569 where: bonds (distance) C4'-P energy: -148.390 bonds (distance) P-C4' energy: -163.281 flat angles C4'-P-C4' energy: -199.372 flat angles P-C4'-P energy: -132.045 tors. eta vs tors. theta energy: -269.563 Dist. restrs. and SS energy: 48.028 (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: 236 Temperature: 0.950000 Total energy: -2908.860507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2908.860507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2956.715311 (E_RNA) where: Base-Base interactions energy: -2059.607 where: short stacking energy: -868.462 Base-Backbone interact. energy: -3.985 local terms energy: -893.123455 where: bonds (distance) C4'-P energy: -152.388 bonds (distance) P-C4' energy: -142.176 flat angles C4'-P-C4' energy: -193.873 flat angles P-C4'-P energy: -120.354 tors. eta vs tors. theta energy: -284.332 Dist. restrs. and SS energy: 47.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -2737.325600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2737.325600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2782.825691 (E_RNA) where: Base-Base interactions energy: -1937.447 where: short stacking energy: -839.194 Base-Backbone interact. energy: -3.353 local terms energy: -842.025543 where: bonds (distance) C4'-P energy: -138.323 bonds (distance) P-C4' energy: -161.641 flat angles C4'-P-C4' energy: -178.757 flat angles P-C4'-P energy: -111.522 tors. eta vs tors. theta energy: -251.782 Dist. restrs. and SS energy: 45.500 (S_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: 236 Temperature: 1.050000 Total energy: -2732.891096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2732.891096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2779.171651 (E_RNA) where: Base-Base interactions energy: -1932.286 where: short stacking energy: -802.167 Base-Backbone interact. energy: -3.845 local terms energy: -843.040678 where: bonds (distance) C4'-P energy: -133.192 bonds (distance) P-C4' energy: -152.354 flat angles C4'-P-C4' energy: -178.865 flat angles P-C4'-P energy: -128.177 tors. eta vs tors. theta energy: -250.452 Dist. restrs. and SS energy: 46.281 (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: 8 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -2489.631899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2489.631899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2543.338998 (E_RNA) where: Base-Base interactions energy: -1781.667 where: short stacking energy: -728.254 Base-Backbone interact. energy: -2.158 local terms energy: -759.514170 where: bonds (distance) C4'-P energy: -132.829 bonds (distance) P-C4' energy: -136.920 flat angles C4'-P-C4' energy: -155.385 flat angles P-C4'-P energy: -116.617 tors. eta vs tors. theta energy: -217.763 Dist. restrs. and SS energy: 53.707 (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: 2 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -2429.761941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2429.761941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2478.640427 (E_RNA) where: Base-Base interactions energy: -1711.210 where: short stacking energy: -735.311 Base-Backbone interact. energy: -3.795 local terms energy: -763.635142 where: bonds (distance) C4'-P energy: -133.784 bonds (distance) P-C4' energy: -119.046 flat angles C4'-P-C4' energy: -170.160 flat angles P-C4'-P energy: -110.624 tors. eta vs tors. theta energy: -230.020 Dist. restrs. and SS energy: 48.878 (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: 9 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -2303.120480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.120480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2347.143060 (E_RNA) where: Base-Base interactions energy: -1620.573 where: short stacking energy: -693.991 Base-Backbone interact. energy: -1.149 local terms energy: -725.420989 where: bonds (distance) C4'-P energy: -127.578 bonds (distance) P-C4' energy: -131.931 flat angles C4'-P-C4' energy: -161.845 flat angles P-C4'-P energy: -98.769 tors. eta vs tors. theta energy: -205.297 Dist. restrs. and SS energy: 44.023 (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: 4 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -2150.691751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.691751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.364113 (E_RNA) where: Base-Base interactions energy: -1510.084 where: short stacking energy: -618.271 Base-Backbone interact. energy: 2.354 local terms energy: -699.633723 where: bonds (distance) C4'-P energy: -118.120 bonds (distance) P-C4' energy: -137.584 flat angles C4'-P-C4' energy: -155.509 flat angles P-C4'-P energy: -103.464 tors. eta vs tors. theta energy: -184.956 Dist. restrs. and SS energy: 56.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -1978.395585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.395585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.119481 (E_RNA) where: Base-Base interactions energy: -1441.233 where: short stacking energy: -623.812 Base-Backbone interact. energy: 3.833 local terms energy: -601.719685 where: bonds (distance) C4'-P energy: -133.105 bonds (distance) P-C4' energy: -94.548 flat angles C4'-P-C4' energy: -130.542 flat angles P-C4'-P energy: -76.916 tors. eta vs tors. theta energy: -166.609 Dist. restrs. and SS energy: 60.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -1872.324679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.324679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.694066 (E_RNA) where: Base-Base interactions energy: -1316.322 where: short stacking energy: -544.245 Base-Backbone interact. energy: -4.898 local terms energy: -607.474876 where: bonds (distance) C4'-P energy: -127.937 bonds (distance) P-C4' energy: -106.572 flat angles C4'-P-C4' energy: -139.994 flat angles P-C4'-P energy: -74.905 tors. eta vs tors. theta energy: -158.067 Dist. restrs. and SS energy: 56.369 (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: 3 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -2977.326444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2977.326444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3028.618457 (E_RNA) where: Base-Base interactions energy: -2121.761 where: short stacking energy: -881.874 Base-Backbone interact. energy: -1.232 local terms energy: -905.625669 where: bonds (distance) C4'-P energy: -151.624 bonds (distance) P-C4' energy: -156.298 flat angles C4'-P-C4' energy: -189.763 flat angles P-C4'-P energy: -136.132 tors. eta vs tors. theta energy: -271.808 Dist. restrs. and SS energy: 51.292 (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: 237 Temperature: 0.950000 Total energy: -2886.382687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2886.382687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2935.634349 (E_RNA) where: Base-Base interactions energy: -2051.885 where: short stacking energy: -877.897 Base-Backbone interact. energy: -4.882 local terms energy: -878.867287 where: bonds (distance) C4'-P energy: -148.804 bonds (distance) P-C4' energy: -144.261 flat angles C4'-P-C4' energy: -186.153 flat angles P-C4'-P energy: -133.565 tors. eta vs tors. theta energy: -266.083 Dist. restrs. and SS energy: 49.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -2760.761290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2760.761290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2807.327930 (E_RNA) where: Base-Base interactions energy: -1945.362 where: short stacking energy: -838.696 Base-Backbone interact. energy: -1.388 local terms energy: -860.578291 where: bonds (distance) C4'-P energy: -159.492 bonds (distance) P-C4' energy: -149.758 flat angles C4'-P-C4' energy: -183.654 flat angles P-C4'-P energy: -120.448 tors. eta vs tors. theta energy: -247.227 Dist. restrs. and SS energy: 46.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -2730.341064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2730.341064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2776.274223 (E_RNA) where: Base-Base interactions energy: -1923.274 where: short stacking energy: -815.058 Base-Backbone interact. energy: -3.327 local terms energy: -849.673339 where: bonds (distance) C4'-P energy: -149.593 bonds (distance) P-C4' energy: -140.098 flat angles C4'-P-C4' energy: -188.324 flat angles P-C4'-P energy: -112.329 tors. eta vs tors. theta energy: -259.330 Dist. restrs. and SS energy: 45.933 (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: 8 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -2523.123920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2523.123920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2566.107150 (E_RNA) where: Base-Base interactions energy: -1774.918 where: short stacking energy: -719.988 Base-Backbone interact. energy: -0.697 local terms energy: -790.491889 where: bonds (distance) C4'-P energy: -118.774 bonds (distance) P-C4' energy: -159.464 flat angles C4'-P-C4' energy: -173.708 flat angles P-C4'-P energy: -120.056 tors. eta vs tors. theta energy: -218.490 Dist. restrs. and SS energy: 42.983 (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: 237 Temperature: 1.150000 Total energy: -2393.503324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2393.503324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.601428 (E_RNA) where: Base-Base interactions energy: -1663.368 where: short stacking energy: -725.367 Base-Backbone interact. energy: -2.496 local terms energy: -772.737762 where: bonds (distance) C4'-P energy: -134.347 bonds (distance) P-C4' energy: -144.560 flat angles C4'-P-C4' energy: -169.461 flat angles P-C4'-P energy: -97.294 tors. eta vs tors. theta energy: -227.076 Dist. restrs. and SS energy: 45.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -2231.984900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.984900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.472848 (E_RNA) where: Base-Base interactions energy: -1567.035 where: short stacking energy: -669.562 Base-Backbone interact. energy: -0.614 local terms energy: -716.823991 where: bonds (distance) C4'-P energy: -137.756 bonds (distance) P-C4' energy: -106.216 flat angles C4'-P-C4' energy: -155.991 flat angles P-C4'-P energy: -109.654 tors. eta vs tors. theta energy: -207.207 Dist. restrs. and SS energy: 52.488 (S_DIST_RNA) chem. 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: -2199.645413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.645413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.575042 (E_RNA) where: Base-Base interactions energy: -1551.663 where: short stacking energy: -634.861 Base-Backbone interact. energy: -3.727 local terms energy: -698.185003 where: bonds (distance) C4'-P energy: -127.443 bonds (distance) P-C4' energy: -153.058 flat angles C4'-P-C4' energy: -147.629 flat angles P-C4'-P energy: -95.204 tors. eta vs tors. theta energy: -174.851 Dist. restrs. and SS energy: 53.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -1982.485851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.485851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.085970 (E_RNA) where: Base-Base interactions energy: -1418.070 where: short stacking energy: -589.014 Base-Backbone interact. energy: 2.010 local terms energy: -623.025600 where: bonds (distance) C4'-P energy: -126.725 bonds (distance) P-C4' energy: -116.303 flat angles C4'-P-C4' energy: -143.267 flat angles P-C4'-P energy: -80.940 tors. eta vs tors. theta energy: -155.790 Dist. restrs. and SS energy: 56.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -1875.343924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.343924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.140811 (E_RNA) where: Base-Base interactions energy: -1334.159 where: short stacking energy: -568.758 Base-Backbone interact. energy: 2.692 local terms energy: -606.674110 where: bonds (distance) C4'-P energy: -118.262 bonds (distance) P-C4' energy: -105.737 flat angles C4'-P-C4' energy: -130.440 flat angles P-C4'-P energy: -98.689 tors. eta vs tors. theta energy: -153.547 Dist. restrs. and SS energy: 62.797 (S_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: 238 Temperature: 0.900000 Total energy: -2985.448101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2985.448101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3035.632154 (E_RNA) where: Base-Base interactions energy: -2134.528 where: short stacking energy: -890.557 Base-Backbone interact. energy: -3.057 local terms energy: -898.047223 where: bonds (distance) C4'-P energy: -143.856 bonds (distance) P-C4' energy: -158.065 flat angles C4'-P-C4' energy: -204.276 flat angles P-C4'-P energy: -124.391 tors. eta vs tors. theta energy: -267.459 Dist. restrs. and SS energy: 50.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -2855.187142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2855.187142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2904.149854 (E_RNA) where: Base-Base interactions energy: -2034.141 where: short stacking energy: -848.650 Base-Backbone interact. energy: -2.031 local terms energy: -867.978674 where: bonds (distance) C4'-P energy: -158.395 bonds (distance) P-C4' energy: -151.337 flat angles C4'-P-C4' energy: -173.367 flat angles P-C4'-P energy: -126.732 tors. eta vs tors. theta energy: -258.148 Dist. restrs. and SS energy: 48.963 (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: 238 Temperature: 1.000000 Total energy: -2742.126076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2742.126076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2783.178869 (E_RNA) where: Base-Base interactions energy: -1916.685 where: short stacking energy: -806.559 Base-Backbone interact. energy: -3.285 local terms energy: -863.209511 where: bonds (distance) C4'-P energy: -156.554 bonds (distance) P-C4' energy: -153.507 flat angles C4'-P-C4' energy: -187.336 flat angles P-C4'-P energy: -116.646 tors. eta vs tors. theta energy: -249.166 Dist. restrs. and SS energy: 41.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -2698.093904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2698.093904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2743.182505 (E_RNA) where: Base-Base interactions energy: -1901.115 where: short stacking energy: -815.029 Base-Backbone interact. energy: -1.358 local terms energy: -840.709330 where: bonds (distance) C4'-P energy: -134.870 bonds (distance) P-C4' energy: -144.000 flat angles C4'-P-C4' energy: -176.459 flat angles P-C4'-P energy: -128.962 tors. eta vs tors. theta energy: -256.418 Dist. restrs. and SS energy: 45.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -2534.734623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2534.734623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2583.078516 (E_RNA) where: Base-Base interactions energy: -1780.939 where: short stacking energy: -724.224 Base-Backbone interact. energy: -2.005 local terms energy: -800.135373 where: bonds (distance) C4'-P energy: -143.390 bonds (distance) P-C4' energy: -156.026 flat angles C4'-P-C4' energy: -167.675 flat angles P-C4'-P energy: -117.216 tors. eta vs tors. theta energy: -215.828 Dist. restrs. and SS energy: 48.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -2437.572136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2437.572136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2477.736872 (E_RNA) where: Base-Base interactions energy: -1680.980 where: short stacking energy: -721.898 Base-Backbone interact. energy: -2.050 local terms energy: -794.706158 where: bonds (distance) C4'-P energy: -131.583 bonds (distance) P-C4' energy: -134.378 flat angles C4'-P-C4' energy: -180.660 flat angles P-C4'-P energy: -110.457 tors. eta vs tors. theta energy: -237.629 Dist. restrs. and SS energy: 40.165 (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: 9 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -2274.660817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2274.660817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.223047 (E_RNA) where: Base-Base interactions energy: -1631.869 where: short stacking energy: -695.344 Base-Backbone interact. energy: -2.400 local terms energy: -692.953923 where: bonds (distance) C4'-P energy: -119.142 bonds (distance) P-C4' energy: -117.858 flat angles C4'-P-C4' energy: -160.190 flat angles P-C4'-P energy: -93.805 tors. eta vs tors. theta energy: -201.959 Dist. restrs. and SS energy: 52.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -2244.056528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.056528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.645542 (E_RNA) where: Base-Base interactions energy: -1618.595 where: short stacking energy: -662.443 Base-Backbone interact. energy: -0.431 local terms energy: -680.619304 where: bonds (distance) C4'-P energy: -117.910 bonds (distance) P-C4' energy: -114.745 flat angles C4'-P-C4' energy: -154.646 flat angles P-C4'-P energy: -93.563 tors. eta vs tors. theta energy: -199.756 Dist. restrs. and SS energy: 55.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -1989.065094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.065094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.565793 (E_RNA) where: Base-Base interactions energy: -1392.776 where: short stacking energy: -589.135 Base-Backbone interact. energy: -3.776 local terms energy: -638.013969 where: bonds (distance) C4'-P energy: -118.443 bonds (distance) P-C4' energy: -112.661 flat angles C4'-P-C4' energy: -140.775 flat angles P-C4'-P energy: -96.985 tors. eta vs tors. theta energy: -169.150 Dist. restrs. and SS energy: 45.501 (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: 10 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -1902.928160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.928160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.778978 (E_RNA) where: Base-Base interactions energy: -1352.955 where: short stacking energy: -554.843 Base-Backbone interact. energy: -1.071 local terms energy: -607.753248 where: bonds (distance) C4'-P energy: -108.999 bonds (distance) P-C4' energy: -123.484 flat angles C4'-P-C4' energy: -135.464 flat angles P-C4'-P energy: -82.050 tors. eta vs tors. theta energy: -157.757 Dist. restrs. and SS energy: 58.851 (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: 3 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -2989.672176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2989.672176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3031.000526 (E_RNA) where: Base-Base interactions energy: -2105.688 where: short stacking energy: -858.743 Base-Backbone interact. energy: -2.033 local terms energy: -923.279977 where: bonds (distance) C4'-P energy: -156.242 bonds (distance) P-C4' energy: -162.537 flat angles C4'-P-C4' energy: -191.357 flat angles P-C4'-P energy: -143.363 tors. eta vs tors. theta energy: -269.780 Dist. restrs. and SS energy: 41.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -2876.921554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2876.921554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2927.736879 (E_RNA) where: Base-Base interactions energy: -2034.604 where: short stacking energy: -854.868 Base-Backbone interact. energy: -2.614 local terms energy: -890.519570 where: bonds (distance) C4'-P energy: -146.760 bonds (distance) P-C4' energy: -166.246 flat angles C4'-P-C4' energy: -197.256 flat angles P-C4'-P energy: -117.524 tors. eta vs tors. theta energy: -262.733 Dist. restrs. and SS energy: 50.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -2738.566498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2738.566498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2785.405332 (E_RNA) where: Base-Base interactions energy: -1933.311 where: short stacking energy: -814.078 Base-Backbone interact. energy: 0.934 local terms energy: -853.027755 where: bonds (distance) C4'-P energy: -152.288 bonds (distance) P-C4' energy: -166.256 flat angles C4'-P-C4' energy: -176.496 flat angles P-C4'-P energy: -109.421 tors. eta vs tors. theta energy: -248.567 Dist. restrs. and SS energy: 46.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -2715.972772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2715.972772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2766.237242 (E_RNA) where: Base-Base interactions energy: -1920.634 where: short stacking energy: -809.245 Base-Backbone interact. energy: 1.569 local terms energy: -847.172166 where: bonds (distance) C4'-P energy: -162.619 bonds (distance) P-C4' energy: -152.120 flat angles C4'-P-C4' energy: -163.575 flat angles P-C4'-P energy: -122.984 tors. eta vs tors. theta energy: -245.875 Dist. restrs. and SS energy: 50.264 (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: 239 Temperature: 1.100000 Total energy: -2533.875709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2533.875709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2579.613487 (E_RNA) where: Base-Base interactions energy: -1776.913 where: short stacking energy: -710.549 Base-Backbone interact. energy: -1.724 local terms energy: -800.976958 where: bonds (distance) C4'-P energy: -136.414 bonds (distance) P-C4' energy: -152.037 flat angles C4'-P-C4' energy: -168.821 flat angles P-C4'-P energy: -121.064 tors. eta vs tors. theta energy: -222.641 Dist. restrs. and SS energy: 45.738 (S_DIST_RNA) chem. 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: -2419.705803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2419.705803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2464.473041 (E_RNA) where: Base-Base interactions energy: -1687.464 where: short stacking energy: -726.927 Base-Backbone interact. energy: -1.708 local terms energy: -775.300381 where: bonds (distance) C4'-P energy: -141.503 bonds (distance) P-C4' energy: -158.206 flat angles C4'-P-C4' energy: -152.966 flat angles P-C4'-P energy: -96.375 tors. eta vs tors. theta energy: -226.250 Dist. restrs. and SS energy: 44.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -2268.865306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2268.865306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.087899 (E_RNA) where: Base-Base interactions energy: -1621.672 where: short stacking energy: -682.094 Base-Backbone interact. energy: 2.771 local terms energy: -703.187255 where: bonds (distance) C4'-P energy: -119.016 bonds (distance) P-C4' energy: -133.172 flat angles C4'-P-C4' energy: -162.114 flat angles P-C4'-P energy: -88.824 tors. eta vs tors. theta energy: -200.061 Dist. restrs. and SS energy: 53.223 (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: 4 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -2235.691258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.691258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.729518 (E_RNA) where: Base-Base interactions energy: -1601.286 where: short stacking energy: -689.980 Base-Backbone interact. energy: -0.189 local terms energy: -687.254547 where: bonds (distance) C4'-P energy: -128.332 bonds (distance) P-C4' energy: -123.343 flat angles C4'-P-C4' energy: -141.761 flat angles P-C4'-P energy: -83.128 tors. eta vs tors. theta energy: -210.690 Dist. restrs. and SS energy: 53.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -1977.184411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.184411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.914647 (E_RNA) where: Base-Base interactions energy: -1384.230 where: short stacking energy: -572.415 Base-Backbone interact. energy: -3.007 local terms energy: -641.677975 where: bonds (distance) C4'-P energy: -108.292 bonds (distance) P-C4' energy: -139.913 flat angles C4'-P-C4' energy: -131.669 flat angles P-C4'-P energy: -90.545 tors. eta vs tors. theta energy: -171.258 Dist. restrs. and SS energy: 51.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -1782.036089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.036089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.076820 (E_RNA) where: Base-Base interactions energy: -1231.038 where: short stacking energy: -501.341 Base-Backbone interact. energy: -3.245 local terms energy: -612.794073 where: bonds (distance) C4'-P energy: -139.306 bonds (distance) P-C4' energy: -129.662 flat angles C4'-P-C4' energy: -124.620 flat angles P-C4'-P energy: -85.944 tors. eta vs tors. theta energy: -133.262 Dist. restrs. and SS energy: 65.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -2999.506506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2999.506506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3039.709859 (E_RNA) where: Base-Base interactions energy: -2140.497 where: short stacking energy: -905.404 Base-Backbone interact. energy: -2.133 local terms energy: -897.079364 where: bonds (distance) C4'-P energy: -167.217 bonds (distance) P-C4' energy: -141.828 flat angles C4'-P-C4' energy: -194.806 flat angles P-C4'-P energy: -122.244 tors. eta vs tors. theta energy: -270.984 Dist. restrs. and SS energy: 40.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -2876.146338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2876.146338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2928.287070 (E_RNA) where: Base-Base interactions energy: -2041.265 where: short stacking energy: -861.562 Base-Backbone interact. energy: -3.035 local terms energy: -883.986641 where: bonds (distance) C4'-P energy: -157.658 bonds (distance) P-C4' energy: -154.183 flat angles C4'-P-C4' energy: -183.166 flat angles P-C4'-P energy: -123.216 tors. eta vs tors. theta energy: -265.763 Dist. restrs. and SS energy: 52.141 (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: 6 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -2717.819752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2717.819752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2759.701946 (E_RNA) where: Base-Base interactions energy: -1926.562 where: short stacking energy: -786.792 Base-Backbone interact. energy: -2.516 local terms energy: -830.624149 where: bonds (distance) C4'-P energy: -140.575 bonds (distance) P-C4' energy: -150.243 flat angles C4'-P-C4' energy: -185.095 flat angles P-C4'-P energy: -119.249 tors. eta vs tors. theta energy: -235.463 Dist. restrs. and SS energy: 41.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -2740.507420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2740.507420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2788.812145 (E_RNA) where: Base-Base interactions energy: -1957.174 where: short stacking energy: -800.954 Base-Backbone interact. energy: -2.271 local terms energy: -829.367863 where: bonds (distance) C4'-P energy: -139.877 bonds (distance) P-C4' energy: -153.019 flat angles C4'-P-C4' energy: -182.125 flat angles P-C4'-P energy: -99.622 tors. eta vs tors. theta energy: -254.725 Dist. restrs. and SS energy: 48.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -2535.122730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2535.122730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2585.166950 (E_RNA) where: Base-Base interactions energy: -1793.904 where: short stacking energy: -748.806 Base-Backbone interact. energy: -0.290 local terms energy: -790.973275 where: bonds (distance) C4'-P energy: -139.497 bonds (distance) P-C4' energy: -151.692 flat angles C4'-P-C4' energy: -167.778 flat angles P-C4'-P energy: -101.267 tors. eta vs tors. theta energy: -230.739 Dist. restrs. and SS energy: 50.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -2413.764883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.764883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2460.280651 (E_RNA) where: Base-Base interactions energy: -1702.196 where: short stacking energy: -732.268 Base-Backbone interact. energy: -0.303 local terms energy: -757.781601 where: bonds (distance) C4'-P energy: -130.613 bonds (distance) P-C4' energy: -140.103 flat angles C4'-P-C4' energy: -168.992 flat angles P-C4'-P energy: -82.318 tors. eta vs tors. theta energy: -235.755 Dist. restrs. and SS energy: 46.516 (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: 9 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -2242.156327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.156327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.768872 (E_RNA) where: Base-Base interactions energy: -1608.649 where: short stacking energy: -675.492 Base-Backbone interact. energy: 1.460 local terms energy: -685.580339 where: bonds (distance) C4'-P energy: -143.611 bonds (distance) P-C4' energy: -125.602 flat angles C4'-P-C4' energy: -143.548 flat angles P-C4'-P energy: -89.786 tors. eta vs tors. theta energy: -183.034 Dist. restrs. and SS energy: 50.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -2211.913175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.913175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.296623 (E_RNA) where: Base-Base interactions energy: -1558.790 where: short stacking energy: -639.827 Base-Backbone interact. energy: 2.364 local terms energy: -708.870672 where: bonds (distance) C4'-P energy: -142.280 bonds (distance) P-C4' energy: -127.599 flat angles C4'-P-C4' energy: -155.389 flat angles P-C4'-P energy: -100.139 tors. eta vs tors. theta energy: -183.463 Dist. restrs. and SS energy: 53.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -1914.788363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.788363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.849143 (E_RNA) where: Base-Base interactions energy: -1373.490 where: short stacking energy: -574.031 Base-Backbone interact. energy: 0.812 local terms energy: -607.171231 where: bonds (distance) C4'-P energy: -113.279 bonds (distance) P-C4' energy: -123.627 flat angles C4'-P-C4' energy: -128.323 flat angles P-C4'-P energy: -76.012 tors. eta vs tors. theta energy: -165.930 Dist. restrs. and SS energy: 65.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -1887.685121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.685121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.510366 (E_RNA) where: Base-Base interactions energy: -1331.215 where: short stacking energy: -569.568 Base-Backbone interact. energy: 0.960 local terms energy: -606.255124 where: bonds (distance) C4'-P energy: -104.674 bonds (distance) P-C4' energy: -126.400 flat angles C4'-P-C4' energy: -131.397 flat angles P-C4'-P energy: -88.153 tors. eta vs tors. theta energy: -155.630 Dist. restrs. and SS energy: 48.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -2950.743616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2950.743616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2995.158549 (E_RNA) where: Base-Base interactions energy: -2087.989 where: short stacking energy: -878.921 Base-Backbone interact. energy: -5.006 local terms energy: -902.163144 where: bonds (distance) C4'-P energy: -154.090 bonds (distance) P-C4' energy: -139.292 flat angles C4'-P-C4' energy: -201.332 flat angles P-C4'-P energy: -134.683 tors. eta vs tors. theta energy: -272.765 Dist. restrs. and SS energy: 44.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -2856.211655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2856.211655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2905.645709 (E_RNA) where: Base-Base interactions energy: -2013.026 where: short stacking energy: -837.290 Base-Backbone interact. energy: -2.387 local terms energy: -890.232653 where: bonds (distance) C4'-P energy: -162.126 bonds (distance) P-C4' energy: -159.398 flat angles C4'-P-C4' energy: -184.145 flat angles P-C4'-P energy: -125.349 tors. eta vs tors. theta energy: -259.215 Dist. restrs. and SS energy: 49.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -2709.855462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2709.855462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2753.002341 (E_RNA) where: Base-Base interactions energy: -1934.785 where: short stacking energy: -794.916 Base-Backbone interact. energy: 2.878 local terms energy: -821.095506 where: bonds (distance) C4'-P energy: -145.482 bonds (distance) P-C4' energy: -157.100 flat angles C4'-P-C4' energy: -161.171 flat angles P-C4'-P energy: -114.826 tors. eta vs tors. theta energy: -242.516 Dist. restrs. and SS energy: 43.147 (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: 5 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -2760.180234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2760.180234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2807.922333 (E_RNA) where: Base-Base interactions energy: -1997.433 where: short stacking energy: -816.995 Base-Backbone interact. energy: -2.038 local terms energy: -808.451361 where: bonds (distance) C4'-P energy: -133.955 bonds (distance) P-C4' energy: -128.477 flat angles C4'-P-C4' energy: -178.364 flat angles P-C4'-P energy: -116.052 tors. eta vs tors. theta energy: -251.603 Dist. restrs. and SS energy: 47.742 (S_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: 241 Temperature: 1.100000 Total energy: -2549.015113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2549.015113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2598.993664 (E_RNA) where: Base-Base interactions energy: -1823.118 where: short stacking energy: -772.876 Base-Backbone interact. energy: -1.412 local terms energy: -774.463457 where: bonds (distance) C4'-P energy: -131.996 bonds (distance) P-C4' energy: -141.950 flat angles C4'-P-C4' energy: -168.518 flat angles P-C4'-P energy: -104.576 tors. eta vs tors. theta energy: -227.423 Dist. restrs. and SS energy: 49.979 (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: 2 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -2379.084009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2379.084009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2428.035195 (E_RNA) where: Base-Base interactions energy: -1680.143 where: short stacking energy: -717.190 Base-Backbone interact. energy: -0.927 local terms energy: -746.965702 where: bonds (distance) C4'-P energy: -147.448 bonds (distance) P-C4' energy: -130.053 flat angles C4'-P-C4' energy: -147.870 flat angles P-C4'-P energy: -104.264 tors. eta vs tors. theta energy: -217.332 Dist. restrs. and SS energy: 48.951 (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: 9 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -2277.737411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.737411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.550051 (E_RNA) where: Base-Base interactions energy: -1629.946 where: short stacking energy: -671.960 Base-Backbone interact. energy: 1.212 local terms energy: -701.816081 where: bonds (distance) C4'-P energy: -140.333 bonds (distance) P-C4' energy: -140.240 flat angles C4'-P-C4' energy: -151.336 flat angles P-C4'-P energy: -86.939 tors. eta vs tors. theta energy: -182.969 Dist. restrs. and SS energy: 52.813 (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: 4 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -2188.316090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.316090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.285704 (E_RNA) where: Base-Base interactions energy: -1531.620 where: short stacking energy: -622.439 Base-Backbone interact. energy: 2.312 local terms energy: -708.978105 where: bonds (distance) C4'-P energy: -145.780 bonds (distance) P-C4' energy: -124.073 flat angles C4'-P-C4' energy: -161.861 flat angles P-C4'-P energy: -96.831 tors. eta vs tors. theta energy: -180.432 Dist. restrs. and SS energy: 49.970 (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: 7 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -1961.537310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.537310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.492604 (E_RNA) where: Base-Base interactions energy: -1378.744 where: short stacking energy: -544.507 Base-Backbone interact. energy: 0.121 local terms energy: -636.869517 where: bonds (distance) C4'-P energy: -117.960 bonds (distance) P-C4' energy: -142.402 flat angles C4'-P-C4' energy: -148.036 flat angles P-C4'-P energy: -81.800 tors. eta vs tors. theta energy: -146.671 Dist. restrs. and SS energy: 53.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -1865.100249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.100249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.499661 (E_RNA) where: Base-Base interactions energy: -1311.986 where: short stacking energy: -534.660 Base-Backbone interact. energy: -0.026 local terms energy: -605.487757 where: bonds (distance) C4'-P energy: -109.979 bonds (distance) P-C4' energy: -104.762 flat angles C4'-P-C4' energy: -151.282 flat angles P-C4'-P energy: -95.938 tors. eta vs tors. theta energy: -143.526 Dist. restrs. and SS energy: 52.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -2990.562738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2990.562738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3038.486800 (E_RNA) where: Base-Base interactions energy: -2137.108 where: short stacking energy: -903.003 Base-Backbone interact. energy: -0.381 local terms energy: -900.997656 where: bonds (distance) C4'-P energy: -160.904 bonds (distance) P-C4' energy: -149.281 flat angles C4'-P-C4' energy: -194.150 flat angles P-C4'-P energy: -123.221 tors. eta vs tors. theta energy: -273.441 Dist. restrs. and SS energy: 47.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -2875.281657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2875.281657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2924.064289 (E_RNA) where: Base-Base interactions energy: -2031.517 where: short stacking energy: -843.584 Base-Backbone interact. energy: -2.370 local terms energy: -890.177345 where: bonds (distance) C4'-P energy: -143.553 bonds (distance) P-C4' energy: -153.838 flat angles C4'-P-C4' energy: -190.687 flat angles P-C4'-P energy: -135.634 tors. eta vs tors. theta energy: -266.464 Dist. restrs. and SS energy: 48.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -2779.180085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2779.180085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2826.496423 (E_RNA) where: Base-Base interactions energy: -1952.596 where: short stacking energy: -823.451 Base-Backbone interact. energy: -0.611 local terms energy: -873.289357 where: bonds (distance) C4'-P energy: -145.656 bonds (distance) P-C4' energy: -153.956 flat angles C4'-P-C4' energy: -180.375 flat angles P-C4'-P energy: -129.263 tors. eta vs tors. theta energy: -264.039 Dist. restrs. and SS energy: 47.316 (S_DIST_RNA) chem. 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: -2737.340880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2737.340880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2784.091226 (E_RNA) where: Base-Base interactions energy: -1950.037 where: short stacking energy: -832.961 Base-Backbone interact. energy: 2.483 local terms energy: -836.537759 where: bonds (distance) C4'-P energy: -144.304 bonds (distance) P-C4' energy: -133.068 flat angles C4'-P-C4' energy: -187.419 flat angles P-C4'-P energy: -115.070 tors. eta vs tors. theta energy: -256.676 Dist. restrs. and SS energy: 46.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -2519.792939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2519.792939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2567.056035 (E_RNA) where: Base-Base interactions energy: -1788.694 where: short stacking energy: -749.127 Base-Backbone interact. energy: -1.873 local terms energy: -776.488310 where: bonds (distance) C4'-P energy: -147.660 bonds (distance) P-C4' energy: -132.778 flat angles C4'-P-C4' energy: -170.115 flat angles P-C4'-P energy: -102.152 tors. eta vs tors. theta energy: -223.784 Dist. restrs. and SS energy: 47.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -2447.231432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2447.231432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2493.337175 (E_RNA) where: Base-Base interactions energy: -1725.235 where: short stacking energy: -741.423 Base-Backbone interact. energy: 1.472 local terms energy: -769.574504 where: bonds (distance) C4'-P energy: -113.221 bonds (distance) P-C4' energy: -140.830 flat angles C4'-P-C4' energy: -163.403 flat angles P-C4'-P energy: -113.275 tors. eta vs tors. theta energy: -238.846 Dist. restrs. and SS energy: 46.106 (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: 9 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -2280.150982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.150982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.298273 (E_RNA) where: Base-Base interactions energy: -1614.444 where: short stacking energy: -680.982 Base-Backbone interact. energy: 4.003 local terms energy: -716.857092 where: bonds (distance) C4'-P energy: -105.606 bonds (distance) P-C4' energy: -146.656 flat angles C4'-P-C4' energy: -151.775 flat angles P-C4'-P energy: -109.770 tors. eta vs tors. theta energy: -203.050 Dist. restrs. and SS energy: 47.147 (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: 4 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -2071.617548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.617548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.336154 (E_RNA) where: Base-Base interactions energy: -1509.664 where: short stacking energy: -587.931 Base-Backbone interact. energy: -1.730 local terms energy: -617.942762 where: bonds (distance) C4'-P energy: -132.151 bonds (distance) P-C4' energy: -110.206 flat angles C4'-P-C4' energy: -139.246 flat angles P-C4'-P energy: -65.887 tors. eta vs tors. theta energy: -170.453 Dist. restrs. and SS energy: 57.719 (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: 7 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -1957.548197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.548197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.659257 (E_RNA) where: Base-Base interactions energy: -1390.086 where: short stacking energy: -554.806 Base-Backbone interact. energy: 0.376 local terms energy: -609.949805 where: bonds (distance) C4'-P energy: -108.852 bonds (distance) P-C4' energy: -120.406 flat angles C4'-P-C4' energy: -135.642 flat angles P-C4'-P energy: -80.753 tors. eta vs tors. theta energy: -164.297 Dist. restrs. and SS energy: 42.111 (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: 242 Temperature: 1.350000 Total energy: -1833.117857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.117857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.012943 (E_RNA) where: Base-Base interactions energy: -1301.824 where: short stacking energy: -541.965 Base-Backbone interact. energy: 4.581 local terms energy: -595.769962 where: bonds (distance) C4'-P energy: -110.884 bonds (distance) P-C4' energy: -119.094 flat angles C4'-P-C4' energy: -130.765 flat angles P-C4'-P energy: -78.418 tors. eta vs tors. theta energy: -156.608 Dist. restrs. and SS energy: 59.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -2988.950203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2988.950203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3034.101469 (E_RNA) where: Base-Base interactions energy: -2097.903 where: short stacking energy: -855.479 Base-Backbone interact. energy: -4.353 local terms energy: -931.844833 where: bonds (distance) C4'-P energy: -167.980 bonds (distance) P-C4' energy: -168.500 flat angles C4'-P-C4' energy: -192.501 flat angles P-C4'-P energy: -130.373 tors. eta vs tors. theta energy: -272.490 Dist. restrs. and SS energy: 45.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -2836.975731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2836.975731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2880.183097 (E_RNA) where: Base-Base interactions energy: -1996.756 where: short stacking energy: -849.034 Base-Backbone interact. energy: -2.912 local terms energy: -880.514885 where: bonds (distance) C4'-P energy: -156.076 bonds (distance) P-C4' energy: -147.106 flat angles C4'-P-C4' energy: -184.709 flat angles P-C4'-P energy: -132.854 tors. eta vs tors. theta energy: -259.770 Dist. restrs. and SS energy: 43.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -2797.221138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2797.221138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2844.377172 (E_RNA) where: Base-Base interactions energy: -1985.146 where: short stacking energy: -852.495 Base-Backbone interact. energy: 1.010 local terms energy: -860.241168 where: bonds (distance) C4'-P energy: -151.130 bonds (distance) P-C4' energy: -135.412 flat angles C4'-P-C4' energy: -184.422 flat angles P-C4'-P energy: -123.768 tors. eta vs tors. theta energy: -265.509 Dist. restrs. and SS energy: 47.156 (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: 6 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -2678.927093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2678.927093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2722.229335 (E_RNA) where: Base-Base interactions energy: -1884.704 where: short stacking energy: -778.386 Base-Backbone interact. energy: -1.237 local terms energy: -836.288493 where: bonds (distance) C4'-P energy: -163.185 bonds (distance) P-C4' energy: -138.849 flat angles C4'-P-C4' energy: -166.775 flat angles P-C4'-P energy: -126.384 tors. eta vs tors. theta energy: -241.096 Dist. restrs. and SS energy: 43.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -2485.548548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2485.548548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2536.751394 (E_RNA) where: Base-Base interactions energy: -1800.229 where: short stacking energy: -762.062 Base-Backbone interact. energy: -1.149 local terms energy: -735.373465 where: bonds (distance) C4'-P energy: -134.344 bonds (distance) P-C4' energy: -134.242 flat angles C4'-P-C4' energy: -156.650 flat angles P-C4'-P energy: -91.340 tors. eta vs tors. theta energy: -218.797 Dist. restrs. and SS energy: 51.203 (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: 243 Temperature: 1.150000 Total energy: -2417.556868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2417.556868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2465.085756 (E_RNA) where: Base-Base interactions energy: -1680.766 where: short stacking energy: -729.452 Base-Backbone interact. energy: -0.171 local terms energy: -784.148737 where: bonds (distance) C4'-P energy: -146.902 bonds (distance) P-C4' energy: -145.595 flat angles C4'-P-C4' energy: -150.022 flat angles P-C4'-P energy: -101.748 tors. eta vs tors. theta energy: -239.882 Dist. restrs. and SS energy: 47.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -2301.124424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2301.124424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2348.810214 (E_RNA) where: Base-Base interactions energy: -1646.602 where: short stacking energy: -704.695 Base-Backbone interact. energy: 6.239 local terms energy: -708.447216 where: bonds (distance) C4'-P energy: -103.012 bonds (distance) P-C4' energy: -136.629 flat angles C4'-P-C4' energy: -147.591 flat angles P-C4'-P energy: -107.210 tors. eta vs tors. theta energy: -214.004 Dist. restrs. and SS energy: 47.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -2122.957385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.957385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.234470 (E_RNA) where: Base-Base interactions energy: -1530.522 where: short stacking energy: -599.784 Base-Backbone interact. energy: -2.530 local terms energy: -652.182712 where: bonds (distance) C4'-P energy: -118.480 bonds (distance) P-C4' energy: -115.326 flat angles C4'-P-C4' energy: -155.970 flat angles P-C4'-P energy: -92.672 tors. eta vs tors. theta energy: -169.735 Dist. restrs. and SS energy: 62.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -1904.700403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.700403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.195969 (E_RNA) where: Base-Base interactions energy: -1312.231 where: short stacking energy: -534.530 Base-Backbone interact. energy: 0.193 local terms energy: -646.157475 where: bonds (distance) C4'-P energy: -126.423 bonds (distance) P-C4' energy: -120.725 flat angles C4'-P-C4' energy: -137.769 flat angles P-C4'-P energy: -91.537 tors. eta vs tors. theta energy: -169.703 Dist. restrs. and SS energy: 53.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -1840.610364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.610364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.095058 (E_RNA) where: Base-Base interactions energy: -1324.751 where: short stacking energy: -525.933 Base-Backbone interact. energy: -0.732 local terms energy: -567.612523 where: bonds (distance) C4'-P energy: -96.991 bonds (distance) P-C4' energy: -136.871 flat angles C4'-P-C4' energy: -113.226 flat angles P-C4'-P energy: -65.084 tors. eta vs tors. theta energy: -155.440 Dist. restrs. and SS energy: 52.485 (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: 3 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -2993.291220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2993.291220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3039.705476 (E_RNA) where: Base-Base interactions energy: -2131.870 where: short stacking energy: -862.875 Base-Backbone interact. energy: -1.584 local terms energy: -906.251317 where: bonds (distance) C4'-P energy: -155.419 bonds (distance) P-C4' energy: -163.741 flat angles C4'-P-C4' energy: -189.129 flat angles P-C4'-P energy: -119.862 tors. eta vs tors. theta energy: -278.101 Dist. restrs. and SS energy: 46.414 (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: 1 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -2883.956372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2883.956372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2929.651521 (E_RNA) where: Base-Base interactions energy: -1998.721 where: short stacking energy: -844.100 Base-Backbone interact. energy: -3.317 local terms energy: -927.614183 where: bonds (distance) C4'-P energy: -166.760 bonds (distance) P-C4' energy: -174.033 flat angles C4'-P-C4' energy: -184.736 flat angles P-C4'-P energy: -131.936 tors. eta vs tors. theta energy: -270.150 Dist. restrs. and SS energy: 45.695 (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: 5 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -2760.881010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2760.881010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2806.878288 (E_RNA) where: Base-Base interactions energy: -1953.510 where: short stacking energy: -831.510 Base-Backbone interact. energy: -2.296 local terms energy: -851.071990 where: bonds (distance) C4'-P energy: -162.362 bonds (distance) P-C4' energy: -146.314 flat angles C4'-P-C4' energy: -168.529 flat angles P-C4'-P energy: -117.728 tors. eta vs tors. theta energy: -256.138 Dist. restrs. and SS energy: 45.997 (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: 6 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -2663.237915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2663.237915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2721.332018 (E_RNA) where: Base-Base interactions energy: -1895.458 where: short stacking energy: -787.806 Base-Backbone interact. energy: 3.638 local terms energy: -829.512463 where: bonds (distance) C4'-P energy: -155.937 bonds (distance) P-C4' energy: -123.119 flat angles C4'-P-C4' energy: -189.604 flat angles P-C4'-P energy: -124.986 tors. eta vs tors. theta energy: -235.866 Dist. restrs. and SS energy: 58.094 (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: 8 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -2511.953796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2511.953796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2564.915341 (E_RNA) where: Base-Base interactions energy: -1781.734 where: short stacking energy: -731.208 Base-Backbone interact. energy: -4.353 local terms energy: -778.828218 where: bonds (distance) C4'-P energy: -143.543 bonds (distance) P-C4' energy: -142.209 flat angles C4'-P-C4' energy: -182.100 flat angles P-C4'-P energy: -95.106 tors. eta vs tors. theta energy: -215.870 Dist. restrs. and SS energy: 52.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -2400.321042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2400.321042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2452.714863 (E_RNA) where: Base-Base interactions energy: -1684.405 where: short stacking energy: -709.169 Base-Backbone interact. energy: -0.707 local terms energy: -767.603609 where: bonds (distance) C4'-P energy: -127.514 bonds (distance) P-C4' energy: -141.029 flat angles C4'-P-C4' energy: -178.104 flat angles P-C4'-P energy: -108.248 tors. eta vs tors. theta energy: -212.709 Dist. restrs. and SS energy: 52.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -2346.515050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2346.515050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2396.618475 (E_RNA) where: Base-Base interactions energy: -1675.705 where: short stacking energy: -711.181 Base-Backbone interact. energy: -0.850 local terms energy: -720.063621 where: bonds (distance) C4'-P energy: -131.259 bonds (distance) P-C4' energy: -126.630 flat angles C4'-P-C4' energy: -148.564 flat angles P-C4'-P energy: -110.545 tors. eta vs tors. theta energy: -203.065 Dist. restrs. and SS energy: 50.103 (S_DIST_RNA) chem. 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: -2133.215694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.215694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.259233 (E_RNA) where: Base-Base interactions energy: -1535.304 where: short stacking energy: -619.679 Base-Backbone interact. energy: 1.158 local terms energy: -672.113494 where: bonds (distance) C4'-P energy: -126.935 bonds (distance) P-C4' energy: -139.394 flat angles C4'-P-C4' energy: -141.986 flat angles P-C4'-P energy: -86.994 tors. eta vs tors. theta energy: -176.805 Dist. restrs. and SS energy: 73.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -1900.137492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.137492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.351567 (E_RNA) where: Base-Base interactions energy: -1333.266 where: short stacking energy: -587.803 Base-Backbone interact. energy: 9.136 local terms energy: -643.221334 where: bonds (distance) C4'-P energy: -102.547 bonds (distance) P-C4' energy: -153.188 flat angles C4'-P-C4' energy: -154.587 flat angles P-C4'-P energy: -78.733 tors. eta vs tors. theta energy: -154.166 Dist. restrs. and SS energy: 67.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -1823.245828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.245828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.768455 (E_RNA) where: Base-Base interactions energy: -1289.205 where: short stacking energy: -536.915 Base-Backbone interact. energy: 2.614 local terms energy: -596.177206 where: bonds (distance) C4'-P energy: -115.296 bonds (distance) P-C4' energy: -108.181 flat angles C4'-P-C4' energy: -148.557 flat angles P-C4'-P energy: -75.711 tors. eta vs tors. theta energy: -148.433 Dist. restrs. and SS energy: 59.523 (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: 3 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -2979.379602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2979.379602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3026.291903 (E_RNA) where: Base-Base interactions energy: -2127.161 where: short stacking energy: -873.256 Base-Backbone interact. energy: 2.386 local terms energy: -901.516899 where: bonds (distance) C4'-P energy: -166.097 bonds (distance) P-C4' energy: -152.741 flat angles C4'-P-C4' energy: -181.371 flat angles P-C4'-P energy: -131.527 tors. eta vs tors. theta energy: -269.780 Dist. restrs. and SS energy: 46.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -2844.269441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2844.269441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2891.945376 (E_RNA) where: Base-Base interactions energy: -2017.168 where: short stacking energy: -860.493 Base-Backbone interact. energy: 2.696 local terms energy: -877.473375 where: bonds (distance) C4'-P energy: -147.133 bonds (distance) P-C4' energy: -155.346 flat angles C4'-P-C4' energy: -187.268 flat angles P-C4'-P energy: -124.105 tors. eta vs tors. theta energy: -263.620 Dist. restrs. and SS energy: 47.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -2784.892285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2784.892285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2834.137224 (E_RNA) where: Base-Base interactions energy: -1981.378 where: short stacking energy: -857.122 Base-Backbone interact. energy: -0.903 local terms energy: -851.856618 where: bonds (distance) C4'-P energy: -128.208 bonds (distance) P-C4' energy: -154.635 flat angles C4'-P-C4' energy: -195.075 flat angles P-C4'-P energy: -113.410 tors. eta vs tors. theta energy: -260.529 Dist. restrs. and SS energy: 49.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -2666.689787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2666.689787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2712.704992 (E_RNA) where: Base-Base interactions energy: -1896.666 where: short stacking energy: -781.374 Base-Backbone interact. energy: -0.413 local terms energy: -815.626161 where: bonds (distance) C4'-P energy: -135.547 bonds (distance) P-C4' energy: -165.182 flat angles C4'-P-C4' energy: -180.883 flat angles P-C4'-P energy: -107.441 tors. eta vs tors. theta energy: -226.573 Dist. restrs. and SS energy: 46.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -2529.198830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2529.198830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2577.529139 (E_RNA) where: Base-Base interactions energy: -1791.078 where: short stacking energy: -744.085 Base-Backbone interact. energy: -4.103 local terms energy: -782.347451 where: bonds (distance) C4'-P energy: -144.909 bonds (distance) P-C4' energy: -131.403 flat angles C4'-P-C4' energy: -172.811 flat angles P-C4'-P energy: -107.042 tors. eta vs tors. theta energy: -226.182 Dist. restrs. and SS energy: 48.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -2423.331900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2423.331900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2471.313011 (E_RNA) where: Base-Base interactions energy: -1710.483 where: short stacking energy: -736.540 Base-Backbone interact. energy: -1.368 local terms energy: -759.461932 where: bonds (distance) C4'-P energy: -148.121 bonds (distance) P-C4' energy: -137.421 flat angles C4'-P-C4' energy: -158.342 flat angles P-C4'-P energy: -102.349 tors. eta vs tors. theta energy: -213.228 Dist. restrs. and SS energy: 47.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -2288.219112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2288.219112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2334.961188 (E_RNA) where: Base-Base interactions energy: -1627.752 where: short stacking energy: -678.279 Base-Backbone interact. energy: -0.784 local terms energy: -706.425425 where: bonds (distance) C4'-P energy: -149.064 bonds (distance) P-C4' energy: -112.852 flat angles C4'-P-C4' energy: -145.656 flat angles P-C4'-P energy: -99.110 tors. eta vs tors. theta energy: -199.744 Dist. restrs. and SS energy: 46.742 (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: 4 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -2175.113466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.113466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.939611 (E_RNA) where: Base-Base interactions energy: -1558.427 where: short stacking energy: -648.385 Base-Backbone interact. energy: -1.928 local terms energy: -691.584413 where: bonds (distance) C4'-P energy: -112.366 bonds (distance) P-C4' energy: -150.149 flat angles C4'-P-C4' energy: -159.724 flat angles P-C4'-P energy: -79.099 tors. eta vs tors. theta energy: -190.248 Dist. restrs. and SS energy: 76.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -1957.141833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.141833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.240765 (E_RNA) where: Base-Base interactions energy: -1360.508 where: short stacking energy: -590.016 Base-Backbone interact. energy: 3.087 local terms energy: -652.819750 where: bonds (distance) C4'-P energy: -131.717 bonds (distance) P-C4' energy: -120.014 flat angles C4'-P-C4' energy: -150.457 flat angles P-C4'-P energy: -74.968 tors. eta vs tors. theta energy: -175.663 Dist. restrs. and SS energy: 53.099 (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: 245 Temperature: 1.350000 Total energy: -1803.826708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.826708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.070980 (E_RNA) where: Base-Base interactions energy: -1262.073 where: short stacking energy: -496.779 Base-Backbone interact. energy: -1.309 local terms energy: -599.689036 where: bonds (distance) C4'-P energy: -117.095 bonds (distance) P-C4' energy: -127.148 flat angles C4'-P-C4' energy: -132.558 flat angles P-C4'-P energy: -92.994 tors. eta vs tors. theta energy: -129.895 Dist. restrs. and SS energy: 59.244 (S_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: 246 Temperature: 0.900000 Total energy: -2976.987439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2976.987439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3024.030911 (E_RNA) where: Base-Base interactions energy: -2107.129 where: short stacking energy: -881.550 Base-Backbone interact. energy: -6.500 local terms energy: -910.402467 where: bonds (distance) C4'-P energy: -155.467 bonds (distance) P-C4' energy: -158.190 flat angles C4'-P-C4' energy: -191.677 flat angles P-C4'-P energy: -140.342 tors. eta vs tors. theta energy: -264.727 Dist. restrs. and SS energy: 47.043 (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: 1 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -2856.345449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2856.345449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2904.976534 (E_RNA) where: Base-Base interactions energy: -2016.530 where: short stacking energy: -816.790 Base-Backbone interact. energy: -1.264 local terms energy: -887.182480 where: bonds (distance) C4'-P energy: -150.576 bonds (distance) P-C4' energy: -172.358 flat angles C4'-P-C4' energy: -183.570 flat angles P-C4'-P energy: -114.899 tors. eta vs tors. theta energy: -265.780 Dist. restrs. and SS energy: 48.631 (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: 5 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -2760.043323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2760.043323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2812.872007 (E_RNA) where: Base-Base interactions energy: -1953.717 where: short stacking energy: -813.839 Base-Backbone interact. energy: -1.159 local terms energy: -857.995670 where: bonds (distance) C4'-P energy: -152.819 bonds (distance) P-C4' energy: -148.480 flat angles C4'-P-C4' energy: -177.352 flat angles P-C4'-P energy: -129.382 tors. eta vs tors. theta energy: -249.962 Dist. restrs. and SS energy: 52.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -2658.733999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2658.733999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2705.767704 (E_RNA) where: Base-Base interactions energy: -1876.558 where: short stacking energy: -774.342 Base-Backbone interact. energy: 0.887 local terms energy: -830.097135 where: bonds (distance) C4'-P energy: -141.464 bonds (distance) P-C4' energy: -162.520 flat angles C4'-P-C4' energy: -180.557 flat angles P-C4'-P energy: -112.871 tors. eta vs tors. theta energy: -232.685 Dist. restrs. and SS energy: 47.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -2545.688273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2545.688273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2595.548821 (E_RNA) where: Base-Base interactions energy: -1823.604 where: short stacking energy: -760.423 Base-Backbone interact. energy: 3.152 local terms energy: -775.097213 where: bonds (distance) C4'-P energy: -130.793 bonds (distance) P-C4' energy: -132.005 flat angles C4'-P-C4' energy: -173.251 flat angles P-C4'-P energy: -111.111 tors. eta vs tors. theta energy: -227.936 Dist. restrs. and SS energy: 49.861 (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: 2 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -2430.671121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2430.671121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2482.861486 (E_RNA) where: Base-Base interactions energy: -1695.518 where: short stacking energy: -713.474 Base-Backbone interact. energy: -0.381 local terms energy: -786.962208 where: bonds (distance) C4'-P energy: -151.249 bonds (distance) P-C4' energy: -137.567 flat angles C4'-P-C4' energy: -167.752 flat angles P-C4'-P energy: -116.201 tors. eta vs tors. theta energy: -214.193 Dist. restrs. and SS energy: 52.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -2264.806548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2264.806548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.750465 (E_RNA) where: Base-Base interactions energy: -1611.348 where: short stacking energy: -723.565 Base-Backbone interact. energy: -1.244 local terms energy: -696.158522 where: bonds (distance) C4'-P energy: -103.077 bonds (distance) P-C4' energy: -145.699 flat angles C4'-P-C4' energy: -155.609 flat angles P-C4'-P energy: -90.558 tors. eta vs tors. theta energy: -201.215 Dist. restrs. and SS energy: 43.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -2209.521695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.521695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2261.989812 (E_RNA) where: Base-Base interactions energy: -1552.168 where: short stacking energy: -653.741 Base-Backbone interact. energy: -1.302 local terms energy: -708.520051 where: bonds (distance) C4'-P energy: -135.204 bonds (distance) P-C4' energy: -127.151 flat angles C4'-P-C4' energy: -151.823 flat angles P-C4'-P energy: -95.013 tors. eta vs tors. theta energy: -199.330 Dist. restrs. and SS energy: 52.468 (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: 7 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -1995.716554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.716554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.689995 (E_RNA) where: Base-Base interactions energy: -1360.954 where: short stacking energy: -549.958 Base-Backbone interact. energy: -2.869 local terms energy: -682.867665 where: bonds (distance) C4'-P energy: -135.096 bonds (distance) P-C4' energy: -146.075 flat angles C4'-P-C4' energy: -143.101 flat angles P-C4'-P energy: -94.616 tors. eta vs tors. theta energy: -163.979 Dist. restrs. and SS energy: 50.973 (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: 10 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -1797.201376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.201376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.162553 (E_RNA) where: Base-Base interactions energy: -1278.260 where: short stacking energy: -531.082 Base-Backbone interact. energy: -2.829 local terms energy: -579.074216 where: bonds (distance) C4'-P energy: -134.803 bonds (distance) P-C4' energy: -114.246 flat angles C4'-P-C4' energy: -128.431 flat angles P-C4'-P energy: -78.195 tors. eta vs tors. theta energy: -123.398 Dist. restrs. and SS energy: 62.961 (S_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: 247 Temperature: 0.900000 Total energy: -3013.812407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3013.812407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3060.897554 (E_RNA) where: Base-Base interactions energy: -2168.717 where: short stacking energy: -917.429 Base-Backbone interact. energy: -1.964 local terms energy: -890.216396 where: bonds (distance) C4'-P energy: -131.818 bonds (distance) P-C4' energy: -161.413 flat angles C4'-P-C4' energy: -189.727 flat angles P-C4'-P energy: -132.910 tors. eta vs tors. theta energy: -274.349 Dist. restrs. and SS energy: 47.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -2863.905903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2863.905903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2914.196496 (E_RNA) where: Base-Base interactions energy: -2030.119 where: short stacking energy: -856.611 Base-Backbone interact. energy: -1.640 local terms energy: -882.438124 where: bonds (distance) C4'-P energy: -157.163 bonds (distance) P-C4' energy: -162.775 flat angles C4'-P-C4' energy: -171.403 flat angles P-C4'-P energy: -134.716 tors. eta vs tors. theta energy: -256.380 Dist. restrs. and SS energy: 50.291 (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: 5 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -2788.375504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2788.375504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2837.037136 (E_RNA) where: Base-Base interactions energy: -1979.173 where: short stacking energy: -834.791 Base-Backbone interact. energy: 0.458 local terms energy: -858.322127 where: bonds (distance) C4'-P energy: -157.037 bonds (distance) P-C4' energy: -146.640 flat angles C4'-P-C4' energy: -179.391 flat angles P-C4'-P energy: -120.056 tors. eta vs tors. theta energy: -255.198 Dist. restrs. and SS energy: 48.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -2660.040328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2660.040328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2706.833522 (E_RNA) where: Base-Base interactions energy: -1837.852 where: short stacking energy: -804.856 Base-Backbone interact. energy: -1.971 local terms energy: -867.011242 where: bonds (distance) C4'-P energy: -155.174 bonds (distance) P-C4' energy: -150.906 flat angles C4'-P-C4' energy: -194.284 flat angles P-C4'-P energy: -111.535 tors. eta vs tors. theta energy: -255.112 Dist. restrs. and SS energy: 46.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -2555.210217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2555.210217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2603.495585 (E_RNA) where: Base-Base interactions energy: -1812.691 where: short stacking energy: -740.086 Base-Backbone interact. energy: -3.772 local terms energy: -787.032260 where: bonds (distance) C4'-P energy: -125.747 bonds (distance) P-C4' energy: -150.322 flat angles C4'-P-C4' energy: -159.078 flat angles P-C4'-P energy: -118.297 tors. eta vs tors. theta energy: -233.588 Dist. restrs. and SS energy: 48.285 (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: 247 Temperature: 1.150000 Total energy: -2426.971960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2426.971960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2475.482832 (E_RNA) where: Base-Base interactions energy: -1732.000 where: short stacking energy: -742.883 Base-Backbone interact. energy: 5.762 local terms energy: -749.244464 where: bonds (distance) C4'-P energy: -124.793 bonds (distance) P-C4' energy: -128.300 flat angles C4'-P-C4' energy: -158.559 flat angles P-C4'-P energy: -109.924 tors. eta vs tors. theta energy: -227.668 Dist. restrs. and SS energy: 48.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -2315.251343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2315.251343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2366.501719 (E_RNA) where: Base-Base interactions energy: -1625.145 where: short stacking energy: -685.874 Base-Backbone interact. energy: -6.238 local terms energy: -735.119002 where: bonds (distance) C4'-P energy: -141.103 bonds (distance) P-C4' energy: -150.722 flat angles C4'-P-C4' energy: -139.264 flat angles P-C4'-P energy: -102.309 tors. eta vs tors. theta energy: -201.721 Dist. restrs. and SS energy: 51.250 (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: 4 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -2155.651981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.651981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.610858 (E_RNA) where: Base-Base interactions energy: -1490.888 where: short stacking energy: -600.645 Base-Backbone interact. energy: -1.716 local terms energy: -725.007065 where: bonds (distance) C4'-P energy: -143.396 bonds (distance) P-C4' energy: -153.263 flat angles C4'-P-C4' energy: -154.640 flat angles P-C4'-P energy: -96.030 tors. eta vs tors. theta energy: -177.678 Dist. restrs. and SS energy: 61.959 (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: 7 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -1977.854842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.854842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.875225 (E_RNA) where: Base-Base interactions energy: -1406.328 where: short stacking energy: -606.605 Base-Backbone interact. energy: -1.718 local terms energy: -624.829345 where: bonds (distance) C4'-P energy: -129.149 bonds (distance) P-C4' energy: -113.256 flat angles C4'-P-C4' energy: -140.701 flat angles P-C4'-P energy: -75.636 tors. eta vs tors. theta energy: -166.087 Dist. restrs. and SS energy: 55.020 (S_DIST_RNA) chem. 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: -1813.930376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.930376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.254687 (E_RNA) where: Base-Base interactions energy: -1256.547 where: short stacking energy: -564.974 Base-Backbone interact. energy: -0.041 local terms energy: -612.666521 where: bonds (distance) C4'-P energy: -104.260 bonds (distance) P-C4' energy: -139.136 flat angles C4'-P-C4' energy: -124.216 flat angles P-C4'-P energy: -83.195 tors. eta vs tors. theta energy: -161.860 Dist. restrs. and SS energy: 55.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -3001.522384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3001.522384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3047.756442 (E_RNA) where: Base-Base interactions energy: -2113.096 where: short stacking energy: -878.701 Base-Backbone interact. energy: -0.547 local terms energy: -934.114218 where: bonds (distance) C4'-P energy: -172.849 bonds (distance) P-C4' energy: -158.993 flat angles C4'-P-C4' energy: -191.380 flat angles P-C4'-P energy: -132.376 tors. eta vs tors. theta energy: -278.517 Dist. restrs. and SS energy: 46.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -2882.746689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2882.746689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2930.200746 (E_RNA) where: Base-Base interactions energy: -2011.737 where: short stacking energy: -839.483 Base-Backbone interact. energy: -2.255 local terms energy: -916.208315 where: bonds (distance) C4'-P energy: -159.466 bonds (distance) P-C4' energy: -165.762 flat angles C4'-P-C4' energy: -193.012 flat angles P-C4'-P energy: -134.372 tors. eta vs tors. theta energy: -263.595 Dist. restrs. and SS energy: 47.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -2761.188575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2761.188575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2811.962806 (E_RNA) where: Base-Base interactions energy: -1946.932 where: short stacking energy: -820.931 Base-Backbone interact. energy: -1.620 local terms energy: -863.410590 where: bonds (distance) C4'-P energy: -141.764 bonds (distance) P-C4' energy: -157.520 flat angles C4'-P-C4' energy: -184.779 flat angles P-C4'-P energy: -128.966 tors. eta vs tors. theta energy: -250.380 Dist. restrs. and SS energy: 50.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -2641.882594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2641.882594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2689.626996 (E_RNA) where: Base-Base interactions energy: -1891.131 where: short stacking energy: -839.396 Base-Backbone interact. energy: -0.322 local terms energy: -798.173598 where: bonds (distance) C4'-P energy: -135.179 bonds (distance) P-C4' energy: -132.919 flat angles C4'-P-C4' energy: -167.121 flat angles P-C4'-P energy: -119.240 tors. eta vs tors. theta energy: -243.715 Dist. restrs. and SS energy: 47.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -2544.849676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2544.849676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2586.747193 (E_RNA) where: Base-Base interactions energy: -1797.936 where: short stacking energy: -739.851 Base-Backbone interact. energy: -3.793 local terms energy: -785.018676 where: bonds (distance) C4'-P energy: -151.470 bonds (distance) P-C4' energy: -129.917 flat angles C4'-P-C4' energy: -152.131 flat angles P-C4'-P energy: -120.893 tors. eta vs tors. theta energy: -230.608 Dist. restrs. and SS energy: 41.898 (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: 2 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -2387.831928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2387.831928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2446.509759 (E_RNA) where: Base-Base interactions energy: -1696.137 where: short stacking energy: -701.166 Base-Backbone interact. energy: 2.078 local terms energy: -752.451303 where: bonds (distance) C4'-P energy: -121.520 bonds (distance) P-C4' energy: -136.809 flat angles C4'-P-C4' energy: -168.370 flat angles P-C4'-P energy: -106.377 tors. eta vs tors. theta energy: -219.377 Dist. restrs. and SS energy: 58.678 (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: 9 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -2321.943162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.943162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2370.949916 (E_RNA) where: Base-Base interactions energy: -1653.476 where: short stacking energy: -682.012 Base-Backbone interact. energy: 3.784 local terms energy: -721.257930 where: bonds (distance) C4'-P energy: -137.119 bonds (distance) P-C4' energy: -125.996 flat angles C4'-P-C4' energy: -155.121 flat angles P-C4'-P energy: -99.037 tors. eta vs tors. theta energy: -203.984 Dist. restrs. and SS energy: 49.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -2147.676380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.676380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.413278 (E_RNA) where: Base-Base interactions energy: -1534.467 where: short stacking energy: -621.532 Base-Backbone interact. energy: -6.041 local terms energy: -668.905687 where: bonds (distance) C4'-P energy: -132.282 bonds (distance) P-C4' energy: -112.894 flat angles C4'-P-C4' energy: -160.731 flat angles P-C4'-P energy: -84.581 tors. eta vs tors. theta energy: -178.417 Dist. restrs. and SS energy: 61.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -2040.991694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.991694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.775449 (E_RNA) where: Base-Base interactions energy: -1454.599 where: short stacking energy: -601.195 Base-Backbone interact. energy: -0.941 local terms energy: -639.236007 where: bonds (distance) C4'-P energy: -107.361 bonds (distance) P-C4' energy: -134.680 flat angles C4'-P-C4' energy: -143.829 flat angles P-C4'-P energy: -80.798 tors. eta vs tors. theta energy: -172.569 Dist. restrs. and SS energy: 53.784 (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: 248 Temperature: 1.350000 Total energy: -1925.214043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.214043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.250291 (E_RNA) where: Base-Base interactions energy: -1328.493 where: short stacking energy: -549.055 Base-Backbone interact. energy: 0.764 local terms energy: -656.521902 where: bonds (distance) C4'-P energy: -143.298 bonds (distance) P-C4' energy: -113.094 flat angles C4'-P-C4' energy: -165.109 flat angles P-C4'-P energy: -71.960 tors. eta vs tors. theta energy: -163.060 Dist. restrs. and SS energy: 59.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -2990.744987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2990.744987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3037.652691 (E_RNA) where: Base-Base interactions energy: -2099.437 where: short stacking energy: -843.275 Base-Backbone interact. energy: -4.649 local terms energy: -933.566114 where: bonds (distance) C4'-P energy: -164.486 bonds (distance) P-C4' energy: -168.009 flat angles C4'-P-C4' energy: -194.947 flat angles P-C4'-P energy: -133.438 tors. eta vs tors. theta energy: -272.686 Dist. restrs. and SS energy: 46.908 (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: 249 Temperature: 0.950000 Total energy: -2841.574600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2841.574600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2889.536702 (E_RNA) where: Base-Base interactions energy: -1988.988 where: short stacking energy: -850.384 Base-Backbone interact. energy: -2.330 local terms energy: -898.218872 where: bonds (distance) C4'-P energy: -153.388 bonds (distance) P-C4' energy: -154.413 flat angles C4'-P-C4' energy: -199.953 flat angles P-C4'-P energy: -133.482 tors. eta vs tors. theta energy: -256.984 Dist. restrs. and SS energy: 47.962 (S_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: 249 Temperature: 1.000000 Total energy: -2780.905081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2780.905081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2827.043464 (E_RNA) where: Base-Base interactions energy: -2000.095 where: short stacking energy: -839.824 Base-Backbone interact. energy: -2.336 local terms energy: -824.612378 where: bonds (distance) C4'-P energy: -147.871 bonds (distance) P-C4' energy: -124.604 flat angles C4'-P-C4' energy: -173.056 flat angles P-C4'-P energy: -120.588 tors. eta vs tors. theta energy: -258.493 Dist. restrs. and SS energy: 46.138 (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: 6 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -2667.739326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2667.739326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2717.141736 (E_RNA) where: Base-Base interactions energy: -1893.808 where: short stacking energy: -784.759 Base-Backbone interact. energy: -2.622 local terms energy: -820.711787 where: bonds (distance) C4'-P energy: -153.927 bonds (distance) P-C4' energy: -147.913 flat angles C4'-P-C4' energy: -169.616 flat angles P-C4'-P energy: -111.065 tors. eta vs tors. theta energy: -238.190 Dist. restrs. and SS energy: 49.402 (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: 8 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -2539.001023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2539.001023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2588.511731 (E_RNA) where: Base-Base interactions energy: -1818.430 where: short stacking energy: -735.255 Base-Backbone interact. energy: -2.703 local terms energy: -767.379118 where: bonds (distance) C4'-P energy: -132.937 bonds (distance) P-C4' energy: -149.535 flat angles C4'-P-C4' energy: -156.104 flat angles P-C4'-P energy: -105.887 tors. eta vs tors. theta energy: -222.916 Dist. restrs. and SS energy: 49.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -2409.355392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2409.355392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2457.895465 (E_RNA) where: Base-Base interactions energy: -1699.212 where: short stacking energy: -710.897 Base-Backbone interact. energy: 4.937 local terms energy: -763.620623 where: bonds (distance) C4'-P energy: -133.111 bonds (distance) P-C4' energy: -146.660 flat angles C4'-P-C4' energy: -162.693 flat angles P-C4'-P energy: -97.674 tors. eta vs tors. theta energy: -223.483 Dist. restrs. and SS energy: 48.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -2294.405582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.405582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2340.364590 (E_RNA) where: Base-Base interactions energy: -1608.442 where: short stacking energy: -681.599 Base-Backbone interact. energy: -3.759 local terms energy: -728.162792 where: bonds (distance) C4'-P energy: -138.316 bonds (distance) P-C4' energy: -128.132 flat angles C4'-P-C4' energy: -156.266 flat angles P-C4'-P energy: -102.132 tors. eta vs tors. theta energy: -203.317 Dist. restrs. and SS energy: 45.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -2123.153051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.153051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.192741 (E_RNA) where: Base-Base interactions energy: -1460.909 where: short stacking energy: -611.820 Base-Backbone interact. energy: -2.692 local terms energy: -715.591351 where: bonds (distance) C4'-P energy: -145.376 bonds (distance) P-C4' energy: -153.825 flat angles C4'-P-C4' energy: -154.361 flat angles P-C4'-P energy: -77.582 tors. eta vs tors. theta energy: -184.448 Dist. restrs. and SS energy: 56.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -2102.393705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.393705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.091701 (E_RNA) where: Base-Base interactions energy: -1510.502 where: short stacking energy: -602.741 Base-Backbone interact. energy: 7.695 local terms energy: -657.284790 where: bonds (distance) C4'-P energy: -109.478 bonds (distance) P-C4' energy: -136.580 flat angles C4'-P-C4' energy: -149.837 flat angles P-C4'-P energy: -91.228 tors. eta vs tors. theta energy: -170.161 Dist. restrs. and SS energy: 57.698 (S_DIST_RNA) chem. 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: -1884.001830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.001830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.945213 (E_RNA) where: Base-Base interactions energy: -1335.388 where: short stacking energy: -563.216 Base-Backbone interact. energy: -1.320 local terms energy: -602.237831 where: bonds (distance) C4'-P energy: -101.606 bonds (distance) P-C4' energy: -116.499 flat angles C4'-P-C4' energy: -152.185 flat angles P-C4'-P energy: -68.659 tors. eta vs tors. theta energy: -163.289 Dist. restrs. and SS energy: 54.943 (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: 3 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -3004.271952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3004.271952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3051.293645 (E_RNA) where: Base-Base interactions energy: -2133.489 where: short stacking energy: -871.051 Base-Backbone interact. energy: -2.459 local terms energy: -915.345896 where: bonds (distance) C4'-P energy: -146.040 bonds (distance) P-C4' energy: -163.601 flat angles C4'-P-C4' energy: -197.613 flat angles P-C4'-P energy: -137.409 tors. eta vs tors. theta energy: -270.683 Dist. restrs. and SS energy: 47.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -2841.307609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2841.307609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2885.143707 (E_RNA) where: Base-Base interactions energy: -1987.490 where: short stacking energy: -843.886 Base-Backbone interact. energy: -5.255 local terms energy: -892.398382 where: bonds (distance) C4'-P energy: -148.516 bonds (distance) P-C4' energy: -158.607 flat angles C4'-P-C4' energy: -184.298 flat angles P-C4'-P energy: -141.061 tors. eta vs tors. theta energy: -259.916 Dist. restrs. and SS energy: 43.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -2746.728541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2746.728541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2796.189124 (E_RNA) where: Base-Base interactions energy: -1940.510 where: short stacking energy: -799.567 Base-Backbone interact. energy: -4.088 local terms energy: -851.591930 where: bonds (distance) C4'-P energy: -161.890 bonds (distance) P-C4' energy: -146.725 flat angles C4'-P-C4' energy: -168.986 flat angles P-C4'-P energy: -127.462 tors. eta vs tors. theta energy: -246.529 Dist. restrs. and SS energy: 49.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -2711.710742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2711.710742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2758.841888 (E_RNA) where: Base-Base interactions energy: -1894.440 where: short stacking energy: -816.282 Base-Backbone interact. energy: -1.286 local terms energy: -863.115997 where: bonds (distance) C4'-P energy: -160.270 bonds (distance) P-C4' energy: -156.091 flat angles C4'-P-C4' energy: -184.129 flat angles P-C4'-P energy: -111.389 tors. eta vs tors. theta energy: -251.237 Dist. restrs. and SS energy: 47.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -2539.928942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2539.928942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2582.735892 (E_RNA) where: Base-Base interactions energy: -1784.025 where: short stacking energy: -733.735 Base-Backbone interact. energy: -1.737 local terms energy: -796.974042 where: bonds (distance) C4'-P energy: -142.893 bonds (distance) P-C4' energy: -151.738 flat angles C4'-P-C4' energy: -168.797 flat angles P-C4'-P energy: -107.840 tors. eta vs tors. theta energy: -225.706 Dist. restrs. and SS energy: 42.807 (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: 2 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -2379.316171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2379.316171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2427.423244 (E_RNA) where: Base-Base interactions energy: -1676.083 where: short stacking energy: -693.789 Base-Backbone interact. energy: -3.299 local terms energy: -748.041897 where: bonds (distance) C4'-P energy: -139.316 bonds (distance) P-C4' energy: -132.079 flat angles C4'-P-C4' energy: -154.532 flat angles P-C4'-P energy: -110.863 tors. eta vs tors. theta energy: -211.253 Dist. restrs. and SS energy: 48.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -2332.404103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.404103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2382.815395 (E_RNA) where: Base-Base interactions energy: -1615.890 where: short stacking energy: -683.628 Base-Backbone interact. energy: -0.241 local terms energy: -766.684390 where: bonds (distance) C4'-P energy: -138.897 bonds (distance) P-C4' energy: -136.140 flat angles C4'-P-C4' energy: -158.530 flat angles P-C4'-P energy: -112.431 tors. eta vs tors. theta energy: -220.686 Dist. restrs. and SS energy: 50.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -2165.525059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.525059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.272918 (E_RNA) where: Base-Base interactions energy: -1518.015 where: short stacking energy: -650.402 Base-Backbone interact. energy: -1.608 local terms energy: -695.650223 where: bonds (distance) C4'-P energy: -109.771 bonds (distance) P-C4' energy: -150.295 flat angles C4'-P-C4' energy: -140.461 flat angles P-C4'-P energy: -100.962 tors. eta vs tors. theta energy: -194.160 Dist. restrs. and SS energy: 49.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -2107.640415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.640415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.851756 (E_RNA) where: Base-Base interactions energy: -1515.556 where: short stacking energy: -610.340 Base-Backbone interact. energy: -2.973 local terms energy: -644.321856 where: bonds (distance) C4'-P energy: -136.524 bonds (distance) P-C4' energy: -115.819 flat angles C4'-P-C4' energy: -137.582 flat angles P-C4'-P energy: -83.357 tors. eta vs tors. theta energy: -171.040 Dist. restrs. and SS energy: 55.211 (S_DIST_RNA) chem. 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: -1840.388051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.388051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.536543 (E_RNA) where: Base-Base interactions energy: -1284.307 where: short stacking energy: -567.027 Base-Backbone interact. energy: -0.147 local terms energy: -622.081968 where: bonds (distance) C4'-P energy: -108.862 bonds (distance) P-C4' energy: -125.965 flat angles C4'-P-C4' energy: -157.393 flat angles P-C4'-P energy: -80.025 tors. eta vs tors. theta energy: -149.838 Dist. restrs. and SS energy: 66.148 (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: 3 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -2978.787058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2978.787058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3024.448412 (E_RNA) where: Base-Base interactions energy: -2070.973 where: short stacking energy: -875.766 Base-Backbone interact. energy: -5.394 local terms energy: -948.080663 where: bonds (distance) C4'-P energy: -172.181 bonds (distance) P-C4' energy: -160.532 flat angles C4'-P-C4' energy: -201.001 flat angles P-C4'-P energy: -134.106 tors. eta vs tors. theta energy: -280.261 Dist. restrs. and SS energy: 45.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -2807.331361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2807.331361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2856.808007 (E_RNA) where: Base-Base interactions energy: -2010.350 where: short stacking energy: -839.619 Base-Backbone interact. energy: -2.417 local terms energy: -844.041068 where: bonds (distance) C4'-P energy: -146.597 bonds (distance) P-C4' energy: -150.532 flat angles C4'-P-C4' energy: -187.228 flat angles P-C4'-P energy: -104.946 tors. eta vs tors. theta energy: -254.738 Dist. restrs. and SS energy: 49.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -2793.408337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2793.408337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2841.468622 (E_RNA) where: Base-Base interactions energy: -1988.714 where: short stacking energy: -847.717 Base-Backbone interact. energy: -3.336 local terms energy: -849.418917 where: bonds (distance) C4'-P energy: -154.674 bonds (distance) P-C4' energy: -135.086 flat angles C4'-P-C4' energy: -171.066 flat angles P-C4'-P energy: -122.116 tors. eta vs tors. theta energy: -266.477 Dist. restrs. and SS energy: 48.060 (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: 1 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -2710.536605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2710.536605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2758.015967 (E_RNA) where: Base-Base interactions energy: -1916.066 where: short stacking energy: -816.123 Base-Backbone interact. energy: -4.506 local terms energy: -837.443978 where: bonds (distance) C4'-P energy: -131.666 bonds (distance) P-C4' energy: -137.264 flat angles C4'-P-C4' energy: -190.636 flat angles P-C4'-P energy: -120.454 tors. eta vs tors. theta energy: -257.423 Dist. restrs. and SS energy: 47.479 (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: 8 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -2567.243974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2567.243974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2610.722619 (E_RNA) where: Base-Base interactions energy: -1784.419 where: short stacking energy: -720.091 Base-Backbone interact. energy: -2.697 local terms energy: -823.606209 where: bonds (distance) C4'-P energy: -157.907 bonds (distance) P-C4' energy: -140.373 flat angles C4'-P-C4' energy: -174.715 flat angles P-C4'-P energy: -131.042 tors. eta vs tors. theta energy: -219.570 Dist. restrs. and SS energy: 43.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -2411.018644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2411.018644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2461.227510 (E_RNA) where: Base-Base interactions energy: -1720.438 where: short stacking energy: -719.129 Base-Backbone interact. energy: -2.397 local terms energy: -738.393113 where: bonds (distance) C4'-P energy: -125.476 bonds (distance) P-C4' energy: -133.380 flat angles C4'-P-C4' energy: -149.883 flat angles P-C4'-P energy: -110.716 tors. eta vs tors. theta energy: -218.937 Dist. restrs. and SS energy: 50.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -2292.280171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.280171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.437243 (E_RNA) where: Base-Base interactions energy: -1611.879 where: short stacking energy: -643.953 Base-Backbone interact. energy: -3.380 local terms energy: -728.178618 where: bonds (distance) C4'-P energy: -133.590 bonds (distance) P-C4' energy: -157.247 flat angles C4'-P-C4' energy: -152.661 flat angles P-C4'-P energy: -81.757 tors. eta vs tors. theta energy: -202.923 Dist. restrs. and SS energy: 51.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -2148.798352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.798352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.613746 (E_RNA) where: Base-Base interactions energy: -1550.074 where: short stacking energy: -640.957 Base-Backbone interact. energy: 14.396 local terms energy: -668.935848 where: bonds (distance) C4'-P energy: -111.399 bonds (distance) P-C4' energy: -150.547 flat angles C4'-P-C4' energy: -132.991 flat angles P-C4'-P energy: -87.085 tors. eta vs tors. theta energy: -186.914 Dist. restrs. and SS energy: 55.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -2117.624852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.624852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.013660 (E_RNA) where: Base-Base interactions energy: -1479.938 where: short stacking energy: -622.906 Base-Backbone interact. energy: 0.188 local terms energy: -691.262976 where: bonds (distance) C4'-P energy: -126.697 bonds (distance) P-C4' energy: -128.867 flat angles C4'-P-C4' energy: -151.355 flat angles P-C4'-P energy: -93.218 tors. eta vs tors. theta energy: -191.126 Dist. restrs. and SS energy: 53.389 (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: 251 Temperature: 1.350000 Total energy: -1871.404498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.404498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.951226 (E_RNA) where: Base-Base interactions energy: -1300.832 where: short stacking energy: -524.682 Base-Backbone interact. energy: 6.433 local terms energy: -636.552220 where: bonds (distance) C4'-P energy: -139.924 bonds (distance) P-C4' energy: -134.319 flat angles C4'-P-C4' energy: -115.873 flat angles P-C4'-P energy: -81.327 tors. eta vs tors. theta energy: -165.109 Dist. restrs. and SS energy: 59.547 (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: 3 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -3003.559830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3003.559830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3049.725945 (E_RNA) where: Base-Base interactions energy: -2120.320 where: short stacking energy: -886.602 Base-Backbone interact. energy: -2.509 local terms energy: -926.897138 where: bonds (distance) C4'-P energy: -164.016 bonds (distance) P-C4' energy: -175.255 flat angles C4'-P-C4' energy: -193.045 flat angles P-C4'-P energy: -118.958 tors. eta vs tors. theta energy: -275.624 Dist. restrs. and SS energy: 46.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -2835.926714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2835.926714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2887.402401 (E_RNA) where: Base-Base interactions energy: -2001.442 where: short stacking energy: -829.007 Base-Backbone interact. energy: -3.409 local terms energy: -882.550794 where: bonds (distance) C4'-P energy: -169.065 bonds (distance) P-C4' energy: -159.801 flat angles C4'-P-C4' energy: -171.998 flat angles P-C4'-P energy: -131.886 tors. eta vs tors. theta energy: -249.801 Dist. restrs. and SS energy: 51.476 (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: 1 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -2791.797159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2791.797159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2843.152576 (E_RNA) where: Base-Base interactions energy: -1968.003 where: short stacking energy: -833.876 Base-Backbone interact. energy: -1.267 local terms energy: -873.882803 where: bonds (distance) C4'-P energy: -141.872 bonds (distance) P-C4' energy: -153.099 flat angles C4'-P-C4' energy: -187.163 flat angles P-C4'-P energy: -134.388 tors. eta vs tors. theta energy: -257.360 Dist. restrs. and SS energy: 51.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -2737.689435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2737.689435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2788.331386 (E_RNA) where: Base-Base interactions energy: -1953.656 where: short stacking energy: -845.521 Base-Backbone interact. energy: -2.338 local terms energy: -832.337969 where: bonds (distance) C4'-P energy: -144.939 bonds (distance) P-C4' energy: -143.230 flat angles C4'-P-C4' energy: -178.196 flat angles P-C4'-P energy: -115.252 tors. eta vs tors. theta energy: -250.720 Dist. restrs. and SS energy: 50.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -2564.288600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2564.288600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2608.649531 (E_RNA) where: Base-Base interactions energy: -1811.245 where: short stacking energy: -760.125 Base-Backbone interact. energy: -1.970 local terms energy: -795.434477 where: bonds (distance) C4'-P energy: -158.265 bonds (distance) P-C4' energy: -133.113 flat angles C4'-P-C4' energy: -171.647 flat angles P-C4'-P energy: -103.620 tors. eta vs tors. theta energy: -228.789 Dist. restrs. and SS energy: 44.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -2426.603086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2426.603086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2480.300464 (E_RNA) where: Base-Base interactions energy: -1726.891 where: short stacking energy: -740.848 Base-Backbone interact. energy: 4.521 local terms energy: -757.930654 where: bonds (distance) C4'-P energy: -136.909 bonds (distance) P-C4' energy: -138.529 flat angles C4'-P-C4' energy: -150.017 flat angles P-C4'-P energy: -102.927 tors. eta vs tors. theta energy: -229.549 Dist. restrs. and SS energy: 53.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -2344.302664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2344.302664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2389.888275 (E_RNA) where: Base-Base interactions energy: -1637.305 where: short stacking energy: -728.134 Base-Backbone interact. energy: -2.328 local terms energy: -750.256162 where: bonds (distance) C4'-P energy: -133.634 bonds (distance) P-C4' energy: -137.346 flat angles C4'-P-C4' energy: -162.196 flat angles P-C4'-P energy: -112.380 tors. eta vs tors. theta energy: -204.700 Dist. restrs. and SS energy: 45.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -2138.405568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.405568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.989119 (E_RNA) where: Base-Base interactions energy: -1542.852 where: short stacking energy: -624.951 Base-Backbone interact. energy: -3.415 local terms energy: -650.721493 where: bonds (distance) C4'-P energy: -122.831 bonds (distance) P-C4' energy: -120.513 flat angles C4'-P-C4' energy: -130.317 flat angles P-C4'-P energy: -98.469 tors. eta vs tors. theta energy: -178.591 Dist. restrs. and SS energy: 58.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -2134.518490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.518490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.523210 (E_RNA) where: Base-Base interactions energy: -1532.742 where: short stacking energy: -637.749 Base-Backbone interact. energy: -0.495 local terms energy: -646.286266 where: bonds (distance) C4'-P energy: -107.364 bonds (distance) P-C4' energy: -95.820 flat angles C4'-P-C4' energy: -163.325 flat angles P-C4'-P energy: -76.538 tors. eta vs tors. theta energy: -203.238 Dist. restrs. and SS energy: 45.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -1887.077337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.077337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.670983 (E_RNA) where: Base-Base interactions energy: -1386.158 where: short stacking energy: -538.821 Base-Backbone interact. energy: 2.069 local terms energy: -569.582157 where: bonds (distance) C4'-P energy: -107.599 bonds (distance) P-C4' energy: -114.814 flat angles C4'-P-C4' energy: -122.138 flat angles P-C4'-P energy: -80.553 tors. eta vs tors. theta energy: -144.478 Dist. restrs. and SS energy: 66.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -2997.038243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2997.038243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3042.535777 (E_RNA) where: Base-Base interactions energy: -2131.616 where: short stacking energy: -868.580 Base-Backbone interact. energy: -2.933 local terms energy: -907.986331 where: bonds (distance) C4'-P energy: -144.177 bonds (distance) P-C4' energy: -147.930 flat angles C4'-P-C4' energy: -207.640 flat angles P-C4'-P energy: -133.152 tors. eta vs tors. theta energy: -275.087 Dist. restrs. and SS energy: 45.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -2840.522630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2840.522630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2891.023334 (E_RNA) where: Base-Base interactions energy: -2028.882 where: short stacking energy: -860.836 Base-Backbone interact. energy: -2.929 local terms energy: -859.212341 where: bonds (distance) C4'-P energy: -139.585 bonds (distance) P-C4' energy: -144.598 flat angles C4'-P-C4' energy: -182.818 flat angles P-C4'-P energy: -121.618 tors. eta vs tors. theta energy: -270.594 Dist. restrs. and SS energy: 50.501 (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: 6 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -2776.950470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2776.950470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2823.423672 (E_RNA) where: Base-Base interactions energy: -1946.535 where: short stacking energy: -842.298 Base-Backbone interact. energy: -1.828 local terms energy: -875.060874 where: bonds (distance) C4'-P energy: -136.106 bonds (distance) P-C4' energy: -154.007 flat angles C4'-P-C4' energy: -191.433 flat angles P-C4'-P energy: -133.641 tors. eta vs tors. theta energy: -259.874 Dist. restrs. and SS energy: 46.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -2727.231307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2727.231307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2774.601385 (E_RNA) where: Base-Base interactions energy: -1945.066 where: short stacking energy: -824.667 Base-Backbone interact. energy: -2.600 local terms energy: -826.935040 where: bonds (distance) C4'-P energy: -130.457 bonds (distance) P-C4' energy: -143.842 flat angles C4'-P-C4' energy: -180.618 flat angles P-C4'-P energy: -126.031 tors. eta vs tors. theta energy: -245.988 Dist. restrs. and SS energy: 47.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -2567.875667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2567.875667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2613.967733 (E_RNA) where: Base-Base interactions energy: -1805.102 where: short stacking energy: -776.484 Base-Backbone interact. energy: -2.604 local terms energy: -806.262051 where: bonds (distance) C4'-P energy: -132.529 bonds (distance) P-C4' energy: -149.066 flat angles C4'-P-C4' energy: -169.299 flat angles P-C4'-P energy: -114.097 tors. eta vs tors. theta energy: -241.272 Dist. restrs. and SS energy: 46.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -2403.854618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2403.854618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2449.312794 (E_RNA) where: Base-Base interactions energy: -1687.403 where: short stacking energy: -741.409 Base-Backbone interact. energy: -2.866 local terms energy: -759.043481 where: bonds (distance) C4'-P energy: -137.538 bonds (distance) P-C4' energy: -127.721 flat angles C4'-P-C4' energy: -168.578 flat angles P-C4'-P energy: -114.114 tors. eta vs tors. theta energy: -211.092 Dist. restrs. and SS energy: 45.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -2330.911363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2330.911363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2379.243575 (E_RNA) where: Base-Base interactions energy: -1627.423 where: short stacking energy: -673.111 Base-Backbone interact. energy: -0.376 local terms energy: -751.444525 where: bonds (distance) C4'-P energy: -140.643 bonds (distance) P-C4' energy: -132.929 flat angles C4'-P-C4' energy: -167.456 flat angles P-C4'-P energy: -102.470 tors. eta vs tors. theta energy: -207.946 Dist. restrs. and SS energy: 48.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -2172.256153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.256153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.950006 (E_RNA) where: Base-Base interactions energy: -1584.598 where: short stacking energy: -666.761 Base-Backbone interact. energy: -4.702 local terms energy: -645.649922 where: bonds (distance) C4'-P energy: -113.925 bonds (distance) P-C4' energy: -111.188 flat angles C4'-P-C4' energy: -140.406 flat angles P-C4'-P energy: -93.843 tors. eta vs tors. theta energy: -186.288 Dist. restrs. and SS energy: 62.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -2047.263992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.263992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.643759 (E_RNA) where: Base-Base interactions energy: -1458.025 where: short stacking energy: -623.938 Base-Backbone interact. energy: -4.366 local terms energy: -649.252838 where: bonds (distance) C4'-P energy: -129.074 bonds (distance) P-C4' energy: -131.561 flat angles C4'-P-C4' energy: -134.005 flat angles P-C4'-P energy: -89.584 tors. eta vs tors. theta energy: -165.029 Dist. restrs. and SS energy: 64.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -1834.894538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.894538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.557193 (E_RNA) where: Base-Base interactions energy: -1272.200 where: short stacking energy: -544.405 Base-Backbone interact. energy: -2.089 local terms energy: -625.268965 where: bonds (distance) C4'-P energy: -121.363 bonds (distance) P-C4' energy: -123.659 flat angles C4'-P-C4' energy: -147.110 flat angles P-C4'-P energy: -95.171 tors. eta vs tors. theta energy: -137.966 Dist. restrs. and SS energy: 64.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -3015.357752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3015.357752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3060.498856 (E_RNA) where: Base-Base interactions energy: -2112.216 where: short stacking energy: -875.204 Base-Backbone interact. energy: -3.303 local terms energy: -944.980284 where: bonds (distance) C4'-P energy: -172.421 bonds (distance) P-C4' energy: -161.473 flat angles C4'-P-C4' energy: -190.226 flat angles P-C4'-P energy: -147.111 tors. eta vs tors. theta energy: -273.749 Dist. restrs. and SS energy: 45.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -2845.926608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2845.926608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2898.038925 (E_RNA) where: Base-Base interactions energy: -2005.016 where: short stacking energy: -860.719 Base-Backbone interact. energy: -3.364 local terms energy: -889.658905 where: bonds (distance) C4'-P energy: -163.771 bonds (distance) P-C4' energy: -152.480 flat angles C4'-P-C4' energy: -174.631 flat angles P-C4'-P energy: -127.727 tors. eta vs tors. theta energy: -271.051 Dist. restrs. and SS energy: 52.112 (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: 6 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -2760.599957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2760.599957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2806.003351 (E_RNA) where: Base-Base interactions energy: -1922.183 where: short stacking energy: -794.539 Base-Backbone interact. energy: -1.088 local terms energy: -882.732047 where: bonds (distance) C4'-P energy: -159.023 bonds (distance) P-C4' energy: -148.912 flat angles C4'-P-C4' energy: -182.366 flat angles P-C4'-P energy: -143.022 tors. eta vs tors. theta energy: -249.409 Dist. restrs. and SS energy: 45.403 (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: 5 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -2732.473184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2732.473184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2781.598348 (E_RNA) where: Base-Base interactions energy: -1930.243 where: short stacking energy: -794.185 Base-Backbone interact. energy: -0.494 local terms energy: -850.861227 where: bonds (distance) C4'-P energy: -154.048 bonds (distance) P-C4' energy: -144.758 flat angles C4'-P-C4' energy: -179.201 flat angles P-C4'-P energy: -122.115 tors. eta vs tors. theta energy: -250.738 Dist. restrs. and SS energy: 49.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -2619.459183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2619.459183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2661.388098 (E_RNA) where: Base-Base interactions energy: -1852.473 where: short stacking energy: -773.339 Base-Backbone interact. energy: 0.832 local terms energy: -809.747588 where: bonds (distance) C4'-P energy: -135.274 bonds (distance) P-C4' energy: -156.119 flat angles C4'-P-C4' energy: -171.883 flat angles P-C4'-P energy: -105.765 tors. eta vs tors. theta energy: -240.707 Dist. restrs. and SS energy: 41.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -2486.293007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2486.293007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2534.464283 (E_RNA) where: Base-Base interactions energy: -1743.056 where: short stacking energy: -747.287 Base-Backbone interact. energy: 1.914 local terms energy: -793.322005 where: bonds (distance) C4'-P energy: -135.450 bonds (distance) P-C4' energy: -133.517 flat angles C4'-P-C4' energy: -178.808 flat angles P-C4'-P energy: -115.268 tors. eta vs tors. theta energy: -230.279 Dist. restrs. and SS energy: 48.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -2312.358764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2312.358764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2360.578872 (E_RNA) where: Base-Base interactions energy: -1667.940 where: short stacking energy: -706.281 Base-Backbone interact. energy: 5.348 local terms energy: -697.987118 where: bonds (distance) C4'-P energy: -121.729 bonds (distance) P-C4' energy: -119.901 flat angles C4'-P-C4' energy: -152.252 flat angles P-C4'-P energy: -91.248 tors. eta vs tors. theta energy: -212.857 Dist. restrs. and SS energy: 48.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -2177.148914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.148914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.967710 (E_RNA) where: Base-Base interactions energy: -1561.478 where: short stacking energy: -657.309 Base-Backbone interact. energy: -4.495 local terms energy: -674.994770 where: bonds (distance) C4'-P energy: -106.197 bonds (distance) P-C4' energy: -128.261 flat angles C4'-P-C4' energy: -140.994 flat angles P-C4'-P energy: -100.634 tors. eta vs tors. theta energy: -198.909 Dist. restrs. and SS energy: 63.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -2059.393135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.393135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.695199 (E_RNA) where: Base-Base interactions energy: -1464.734 where: short stacking energy: -585.201 Base-Backbone interact. energy: -1.971 local terms energy: -656.990505 where: bonds (distance) C4'-P energy: -116.605 bonds (distance) P-C4' energy: -120.621 flat angles C4'-P-C4' energy: -144.016 flat angles P-C4'-P energy: -104.148 tors. eta vs tors. theta energy: -171.601 Dist. restrs. and SS energy: 64.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -1864.986577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.986577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.336049 (E_RNA) where: Base-Base interactions energy: -1303.684 where: short stacking energy: -560.557 Base-Backbone interact. energy: -1.805 local terms energy: -617.847882 where: bonds (distance) C4'-P energy: -131.838 bonds (distance) P-C4' energy: -134.646 flat angles C4'-P-C4' energy: -108.722 flat angles P-C4'-P energy: -77.068 tors. eta vs tors. theta energy: -165.575 Dist. restrs. and SS energy: 58.349 (S_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: 255 Temperature: 0.900000 Total energy: -3011.869264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3011.869264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3056.456823 (E_RNA) where: Base-Base interactions energy: -2133.583 where: short stacking energy: -888.142 Base-Backbone interact. energy: -1.514 local terms energy: -921.360288 where: bonds (distance) C4'-P energy: -165.467 bonds (distance) P-C4' energy: -150.701 flat angles C4'-P-C4' energy: -192.054 flat angles P-C4'-P energy: -132.655 tors. eta vs tors. theta energy: -280.483 Dist. restrs. and SS energy: 44.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -2875.754445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2875.754445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2925.344891 (E_RNA) where: Base-Base interactions energy: -2031.968 where: short stacking energy: -875.319 Base-Backbone interact. energy: -1.831 local terms energy: -891.546343 where: bonds (distance) C4'-P energy: -145.418 bonds (distance) P-C4' energy: -161.572 flat angles C4'-P-C4' energy: -179.011 flat angles P-C4'-P energy: -137.622 tors. eta vs tors. theta energy: -267.924 Dist. restrs. and SS energy: 49.590 (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: 255 Temperature: 1.000000 Total energy: -2744.897092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2744.897092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2789.566180 (E_RNA) where: Base-Base interactions energy: -1947.519 where: short stacking energy: -788.930 Base-Backbone interact. energy: -4.525 local terms energy: -837.522112 where: bonds (distance) C4'-P energy: -135.812 bonds (distance) P-C4' energy: -154.137 flat angles C4'-P-C4' energy: -179.247 flat angles P-C4'-P energy: -110.465 tors. eta vs tors. theta energy: -257.862 Dist. restrs. and SS energy: 44.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -2703.043998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2703.043998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2753.283302 (E_RNA) where: Base-Base interactions energy: -1907.756 where: short stacking energy: -799.721 Base-Backbone interact. energy: -4.308 local terms energy: -841.218930 where: bonds (distance) C4'-P energy: -159.248 bonds (distance) P-C4' energy: -155.476 flat angles C4'-P-C4' energy: -174.943 flat angles P-C4'-P energy: -118.635 tors. eta vs tors. theta energy: -232.916 Dist. restrs. and SS energy: 50.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -2651.165818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2651.165818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2701.748876 (E_RNA) where: Base-Base interactions energy: -1881.374 where: short stacking energy: -780.080 Base-Backbone interact. energy: -1.009 local terms energy: -819.366522 where: bonds (distance) C4'-P energy: -149.566 bonds (distance) P-C4' energy: -123.946 flat angles C4'-P-C4' energy: -181.178 flat angles P-C4'-P energy: -111.283 tors. eta vs tors. theta energy: -253.393 Dist. restrs. and SS energy: 50.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -2430.506301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2430.506301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2478.749268 (E_RNA) where: Base-Base interactions energy: -1687.106 where: short stacking energy: -722.143 Base-Backbone interact. energy: 1.446 local terms energy: -793.088996 where: bonds (distance) C4'-P energy: -133.433 bonds (distance) P-C4' energy: -134.034 flat angles C4'-P-C4' energy: -177.600 flat angles P-C4'-P energy: -119.828 tors. eta vs tors. theta energy: -228.195 Dist. restrs. and SS energy: 48.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -2327.120382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2327.120382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2373.660242 (E_RNA) where: Base-Base interactions energy: -1650.666 where: short stacking energy: -697.551 Base-Backbone interact. energy: 0.401 local terms energy: -723.395310 where: bonds (distance) C4'-P energy: -123.101 bonds (distance) P-C4' energy: -138.710 flat angles C4'-P-C4' energy: -157.852 flat angles P-C4'-P energy: -97.517 tors. eta vs tors. theta energy: -206.216 Dist. restrs. and SS energy: 46.540 (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: 4 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -2223.633639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.633639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.941489 (E_RNA) where: Base-Base interactions energy: -1557.414 where: short stacking energy: -634.527 Base-Backbone interact. energy: -1.255 local terms energy: -716.272861 where: bonds (distance) C4'-P energy: -137.853 bonds (distance) P-C4' energy: -139.933 flat angles C4'-P-C4' energy: -145.890 flat angles P-C4'-P energy: -97.818 tors. eta vs tors. theta energy: -194.779 Dist. restrs. and SS energy: 51.308 (S_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: 255 Temperature: 1.300000 Total energy: -2135.300808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.300808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.888288 (E_RNA) where: Base-Base interactions energy: -1503.571 where: short stacking energy: -644.875 Base-Backbone interact. energy: -2.160 local terms energy: -685.157731 where: bonds (distance) C4'-P energy: -126.369 bonds (distance) P-C4' energy: -123.911 flat angles C4'-P-C4' energy: -149.692 flat angles P-C4'-P energy: -100.612 tors. eta vs tors. theta energy: -184.574 Dist. restrs. and SS energy: 55.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -1889.366782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.366782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.856063 (E_RNA) where: Base-Base interactions energy: -1336.218 where: short stacking energy: -578.517 Base-Backbone interact. energy: 7.834 local terms energy: -616.472055 where: bonds (distance) C4'-P energy: -119.313 bonds (distance) P-C4' energy: -116.935 flat angles C4'-P-C4' energy: -146.502 flat angles P-C4'-P energy: -73.354 tors. eta vs tors. theta energy: -160.369 Dist. restrs. and SS energy: 55.489 (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: 3 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -2986.428093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2986.428093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3031.595762 (E_RNA) where: Base-Base interactions energy: -2128.286 where: short stacking energy: -869.917 Base-Backbone interact. energy: -0.915 local terms energy: -902.395362 where: bonds (distance) C4'-P energy: -159.114 bonds (distance) P-C4' energy: -153.739 flat angles C4'-P-C4' energy: -186.631 flat angles P-C4'-P energy: -126.658 tors. eta vs tors. theta energy: -276.254 Dist. restrs. and SS energy: 45.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -2846.167833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2846.167833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2891.312132 (E_RNA) where: Base-Base interactions energy: -1977.586 where: short stacking energy: -843.289 Base-Backbone interact. energy: -4.993 local terms energy: -908.733376 where: bonds (distance) C4'-P energy: -152.679 bonds (distance) P-C4' energy: -149.764 flat angles C4'-P-C4' energy: -198.181 flat angles P-C4'-P energy: -134.567 tors. eta vs tors. theta energy: -273.542 Dist. restrs. and SS energy: 45.144 (S_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: 256 Temperature: 1.000000 Total energy: -2803.555779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2803.555779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2852.502358 (E_RNA) where: Base-Base interactions energy: -1964.674 where: short stacking energy: -828.736 Base-Backbone interact. energy: -4.099 local terms energy: -883.729823 where: bonds (distance) C4'-P energy: -150.893 bonds (distance) P-C4' energy: -151.071 flat angles C4'-P-C4' energy: -176.980 flat angles P-C4'-P energy: -146.591 tors. eta vs tors. theta energy: -258.195 Dist. restrs. and SS energy: 48.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -2672.088277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2672.088277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2715.506723 (E_RNA) where: Base-Base interactions energy: -1883.338 where: short stacking energy: -801.636 Base-Backbone interact. energy: -1.001 local terms energy: -831.167386 where: bonds (distance) C4'-P energy: -139.786 bonds (distance) P-C4' energy: -147.562 flat angles C4'-P-C4' energy: -172.252 flat angles P-C4'-P energy: -120.386 tors. eta vs tors. theta energy: -251.180 Dist. restrs. and SS energy: 43.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -2641.338044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2641.338044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2692.043970 (E_RNA) where: Base-Base interactions energy: -1854.269 where: short stacking energy: -777.140 Base-Backbone interact. energy: -3.577 local terms energy: -834.197634 where: bonds (distance) C4'-P energy: -141.026 bonds (distance) P-C4' energy: -156.146 flat angles C4'-P-C4' energy: -157.592 flat angles P-C4'-P energy: -134.656 tors. eta vs tors. theta energy: -244.777 Dist. restrs. and SS energy: 50.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -2445.319711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2445.319711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2497.807064 (E_RNA) where: Base-Base interactions energy: -1699.516 where: short stacking energy: -752.441 Base-Backbone interact. energy: -0.885 local terms energy: -797.405291 where: bonds (distance) C4'-P energy: -153.255 bonds (distance) P-C4' energy: -138.486 flat angles C4'-P-C4' energy: -164.963 flat angles P-C4'-P energy: -102.859 tors. eta vs tors. theta energy: -237.842 Dist. restrs. and SS energy: 52.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -2277.118420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.118420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.445907 (E_RNA) where: Base-Base interactions energy: -1563.484 where: short stacking energy: -661.158 Base-Backbone interact. energy: 0.445 local terms energy: -764.407007 where: bonds (distance) C4'-P energy: -161.845 bonds (distance) P-C4' energy: -126.474 flat angles C4'-P-C4' energy: -169.214 flat angles P-C4'-P energy: -102.780 tors. eta vs tors. theta energy: -204.095 Dist. restrs. and SS energy: 50.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -2159.534252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.534252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.090114 (E_RNA) where: Base-Base interactions energy: -1496.597 where: short stacking energy: -642.391 Base-Backbone interact. energy: -2.712 local terms energy: -720.781221 where: bonds (distance) C4'-P energy: -128.831 bonds (distance) P-C4' energy: -156.104 flat angles C4'-P-C4' energy: -152.217 flat angles P-C4'-P energy: -96.079 tors. eta vs tors. theta energy: -187.551 Dist. restrs. and SS energy: 60.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -2109.433206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.433206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.214277 (E_RNA) where: Base-Base interactions energy: -1512.494 where: short stacking energy: -640.654 Base-Backbone interact. energy: -2.793 local terms energy: -648.927053 where: bonds (distance) C4'-P energy: -125.810 bonds (distance) P-C4' energy: -125.513 flat angles C4'-P-C4' energy: -153.930 flat angles P-C4'-P energy: -77.082 tors. eta vs tors. theta energy: -166.592 Dist. restrs. and SS energy: 54.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -1878.016927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.016927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.866968 (E_RNA) where: Base-Base interactions energy: -1337.719 where: short stacking energy: -552.333 Base-Backbone interact. energy: 0.286 local terms energy: -604.434170 where: bonds (distance) C4'-P energy: -114.601 bonds (distance) P-C4' energy: -136.709 flat angles C4'-P-C4' energy: -156.657 flat angles P-C4'-P energy: -57.040 tors. eta vs tors. theta energy: -139.428 Dist. restrs. and SS energy: 63.850 (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: 257 Temperature: 0.900000 Total energy: -2983.202720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2983.202720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3030.347675 (E_RNA) where: Base-Base interactions energy: -2095.817 where: short stacking energy: -882.274 Base-Backbone interact. energy: -4.430 local terms energy: -930.101448 where: bonds (distance) C4'-P energy: -169.820 bonds (distance) P-C4' energy: -167.537 flat angles C4'-P-C4' energy: -188.822 flat angles P-C4'-P energy: -128.290 tors. eta vs tors. theta energy: -275.632 Dist. restrs. and SS energy: 47.145 (S_DIST_RNA) chem. 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: -2895.433215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2895.433215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2941.840711 (E_RNA) where: Base-Base interactions energy: -2008.701 where: short stacking energy: -865.260 Base-Backbone interact. energy: -4.672 local terms energy: -928.467791 where: bonds (distance) C4'-P energy: -156.673 bonds (distance) P-C4' energy: -166.347 flat angles C4'-P-C4' energy: -188.920 flat angles P-C4'-P energy: -148.337 tors. eta vs tors. theta energy: -268.190 Dist. restrs. and SS energy: 46.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -2807.059784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2807.059784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2857.663875 (E_RNA) where: Base-Base interactions energy: -1971.659 where: short stacking energy: -836.386 Base-Backbone interact. energy: -0.157 local terms energy: -885.847818 where: bonds (distance) C4'-P energy: -157.315 bonds (distance) P-C4' energy: -157.360 flat angles C4'-P-C4' energy: -196.461 flat angles P-C4'-P energy: -119.422 tors. eta vs tors. theta energy: -255.290 Dist. restrs. and SS energy: 50.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -2660.565698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2660.565698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2706.765621 (E_RNA) where: Base-Base interactions energy: -1901.673 where: short stacking energy: -765.497 Base-Backbone interact. energy: 1.680 local terms energy: -806.772262 where: bonds (distance) C4'-P energy: -127.535 bonds (distance) P-C4' energy: -145.408 flat angles C4'-P-C4' energy: -176.397 flat angles P-C4'-P energy: -119.163 tors. eta vs tors. theta energy: -238.269 Dist. restrs. and SS energy: 46.200 (S_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: 257 Temperature: 1.100000 Total energy: -2591.907126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2591.907126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2638.124696 (E_RNA) where: Base-Base interactions energy: -1884.568 where: short stacking energy: -772.330 Base-Backbone interact. energy: -1.431 local terms energy: -752.125168 where: bonds (distance) C4'-P energy: -126.392 bonds (distance) P-C4' energy: -139.594 flat angles C4'-P-C4' energy: -154.505 flat angles P-C4'-P energy: -105.980 tors. eta vs tors. theta energy: -225.655 Dist. restrs. and SS energy: 46.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -2447.267610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2447.267610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2496.960803 (E_RNA) where: Base-Base interactions energy: -1722.756 where: short stacking energy: -747.597 Base-Backbone interact. energy: -4.109 local terms energy: -770.095001 where: bonds (distance) C4'-P energy: -118.249 bonds (distance) P-C4' energy: -160.147 flat angles C4'-P-C4' energy: -162.518 flat angles P-C4'-P energy: -96.235 tors. eta vs tors. theta energy: -232.946 Dist. restrs. and SS energy: 49.693 (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: 9 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -2324.269278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2324.269278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2375.390841 (E_RNA) where: Base-Base interactions energy: -1655.267 where: short stacking energy: -719.148 Base-Backbone interact. energy: -2.945 local terms energy: -717.178871 where: bonds (distance) C4'-P energy: -126.921 bonds (distance) P-C4' energy: -108.594 flat angles C4'-P-C4' energy: -169.053 flat angles P-C4'-P energy: -101.403 tors. eta vs tors. theta energy: -211.208 Dist. restrs. and SS energy: 51.122 (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: 4 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -2177.118168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.118168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.459148 (E_RNA) where: Base-Base interactions energy: -1559.210 where: short stacking energy: -617.219 Base-Backbone interact. energy: 0.950 local terms energy: -672.199576 where: bonds (distance) C4'-P energy: -113.998 bonds (distance) P-C4' energy: -119.085 flat angles C4'-P-C4' energy: -154.958 flat angles P-C4'-P energy: -108.150 tors. eta vs tors. theta energy: -176.008 Dist. restrs. and SS energy: 53.341 (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: 7 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -2036.185662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.185662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.876210 (E_RNA) where: Base-Base interactions energy: -1489.597 where: short stacking energy: -623.480 Base-Backbone interact. energy: 1.310 local terms energy: -602.589978 where: bonds (distance) C4'-P energy: -103.240 bonds (distance) P-C4' energy: -107.551 flat angles C4'-P-C4' energy: -129.815 flat angles P-C4'-P energy: -71.278 tors. eta vs tors. theta energy: -190.705 Dist. restrs. and SS energy: 54.691 (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: 10 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -1815.602024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.602024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.829887 (E_RNA) where: Base-Base interactions energy: -1315.949 where: short stacking energy: -531.041 Base-Backbone interact. energy: -1.571 local terms energy: -568.309485 where: bonds (distance) C4'-P energy: -96.077 bonds (distance) P-C4' energy: -108.947 flat angles C4'-P-C4' energy: -118.152 flat angles P-C4'-P energy: -93.906 tors. eta vs tors. theta energy: -151.228 Dist. restrs. and SS energy: 70.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -2993.456289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2993.456289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3039.349707 (E_RNA) where: Base-Base interactions energy: -2129.402 where: short stacking energy: -905.999 Base-Backbone interact. energy: -2.878 local terms energy: -907.069240 where: bonds (distance) C4'-P energy: -147.832 bonds (distance) P-C4' energy: -148.471 flat angles C4'-P-C4' energy: -196.249 flat angles P-C4'-P energy: -134.253 tors. eta vs tors. theta energy: -280.264 Dist. restrs. and SS energy: 45.893 (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: 1 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -2877.419504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2877.419504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2923.577162 (E_RNA) where: Base-Base interactions energy: -2029.060 where: short stacking energy: -832.634 Base-Backbone interact. energy: 0.139 local terms energy: -894.656356 where: bonds (distance) C4'-P energy: -153.189 bonds (distance) P-C4' energy: -168.617 flat angles C4'-P-C4' energy: -183.178 flat angles P-C4'-P energy: -129.188 tors. eta vs tors. theta energy: -260.485 Dist. restrs. and SS energy: 46.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -2785.273348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2785.273348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2830.870526 (E_RNA) where: Base-Base interactions energy: -1948.507 where: short stacking energy: -829.997 Base-Backbone interact. energy: -2.282 local terms energy: -880.081602 where: bonds (distance) C4'-P energy: -148.728 bonds (distance) P-C4' energy: -154.162 flat angles C4'-P-C4' energy: -185.432 flat angles P-C4'-P energy: -133.862 tors. eta vs tors. theta energy: -257.897 Dist. restrs. and SS energy: 45.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -2694.412441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2694.412441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2740.532342 (E_RNA) where: Base-Base interactions energy: -1916.404 where: short stacking energy: -795.628 Base-Backbone interact. energy: -2.063 local terms energy: -822.065846 where: bonds (distance) C4'-P energy: -145.989 bonds (distance) P-C4' energy: -142.908 flat angles C4'-P-C4' energy: -178.351 flat angles P-C4'-P energy: -115.242 tors. eta vs tors. theta energy: -239.577 Dist. restrs. and SS energy: 46.120 (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: 8 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -2602.236953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2602.236953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2655.563339 (E_RNA) where: Base-Base interactions energy: -1831.359 where: short stacking energy: -781.877 Base-Backbone interact. energy: -4.975 local terms energy: -819.229374 where: bonds (distance) C4'-P energy: -117.497 bonds (distance) P-C4' energy: -148.590 flat angles C4'-P-C4' energy: -177.377 flat angles P-C4'-P energy: -135.670 tors. eta vs tors. theta energy: -240.096 Dist. restrs. and SS energy: 53.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -2431.238953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2431.238953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2476.184735 (E_RNA) where: Base-Base interactions energy: -1741.710 where: short stacking energy: -752.690 Base-Backbone interact. energy: 6.411 local terms energy: -740.885873 where: bonds (distance) C4'-P energy: -109.440 bonds (distance) P-C4' energy: -132.618 flat angles C4'-P-C4' energy: -164.804 flat angles P-C4'-P energy: -102.831 tors. eta vs tors. theta energy: -231.193 Dist. restrs. and SS energy: 44.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -2295.054800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2295.054800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2351.457779 (E_RNA) where: Base-Base interactions energy: -1609.287 where: short stacking energy: -696.754 Base-Backbone interact. energy: -1.633 local terms energy: -740.537443 where: bonds (distance) C4'-P energy: -136.902 bonds (distance) P-C4' energy: -139.949 flat angles C4'-P-C4' energy: -162.814 flat angles P-C4'-P energy: -96.904 tors. eta vs tors. theta energy: -203.970 Dist. restrs. and SS energy: 56.403 (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: 258 Temperature: 1.250000 Total energy: -2191.701581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.701581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.479393 (E_RNA) where: Base-Base interactions energy: -1560.380 where: short stacking energy: -667.708 Base-Backbone interact. energy: -1.169 local terms energy: -687.931070 where: bonds (distance) C4'-P energy: -126.145 bonds (distance) P-C4' energy: -124.554 flat angles C4'-P-C4' energy: -148.127 flat angles P-C4'-P energy: -100.669 tors. eta vs tors. theta energy: -188.436 Dist. restrs. and SS energy: 57.778 (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: 7 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -2086.280781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.280781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.438549 (E_RNA) where: Base-Base interactions energy: -1504.672 where: short stacking energy: -636.384 Base-Backbone interact. energy: -2.553 local terms energy: -638.213622 where: bonds (distance) C4'-P energy: -86.142 bonds (distance) P-C4' energy: -109.535 flat angles C4'-P-C4' energy: -161.489 flat angles P-C4'-P energy: -90.410 tors. eta vs tors. theta energy: -190.638 Dist. restrs. and SS energy: 59.158 (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: 258 Temperature: 1.350000 Total energy: -1854.050104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.050104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.353327 (E_RNA) where: Base-Base interactions energy: -1334.923 where: short stacking energy: -532.413 Base-Backbone interact. energy: 2.579 local terms energy: -587.009725 where: bonds (distance) C4'-P energy: -108.898 bonds (distance) P-C4' energy: -133.365 flat angles C4'-P-C4' energy: -137.234 flat angles P-C4'-P energy: -77.104 tors. eta vs tors. theta energy: -130.409 Dist. restrs. and SS energy: 65.303 (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: 3 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -2966.136176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2966.136176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3012.960889 (E_RNA) where: Base-Base interactions energy: -2073.261 where: short stacking energy: -892.814 Base-Backbone interact. energy: -3.644 local terms energy: -936.056203 where: bonds (distance) C4'-P energy: -151.652 bonds (distance) P-C4' energy: -165.107 flat angles C4'-P-C4' energy: -203.442 flat angles P-C4'-P energy: -134.420 tors. eta vs tors. theta energy: -281.435 Dist. restrs. and SS energy: 46.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -2897.044446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2897.044446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2941.379464 (E_RNA) where: Base-Base interactions energy: -2041.630 where: short stacking energy: -876.545 Base-Backbone interact. energy: -3.307 local terms energy: -896.442205 where: bonds (distance) C4'-P energy: -154.675 bonds (distance) P-C4' energy: -156.565 flat angles C4'-P-C4' energy: -182.998 flat angles P-C4'-P energy: -124.981 tors. eta vs tors. theta energy: -277.223 Dist. restrs. and SS energy: 44.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -2773.463786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2773.463786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2818.912887 (E_RNA) where: Base-Base interactions energy: -1973.757 where: short stacking energy: -845.913 Base-Backbone interact. energy: -0.145 local terms energy: -845.010481 where: bonds (distance) C4'-P energy: -140.794 bonds (distance) P-C4' energy: -145.727 flat angles C4'-P-C4' energy: -186.151 flat angles P-C4'-P energy: -111.116 tors. eta vs tors. theta energy: -261.222 Dist. restrs. and SS energy: 45.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -2673.365279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2673.365279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2716.251888 (E_RNA) where: Base-Base interactions energy: -1925.078 where: short stacking energy: -797.645 Base-Backbone interact. energy: -2.201 local terms energy: -788.972998 where: bonds (distance) C4'-P energy: -121.979 bonds (distance) P-C4' energy: -138.882 flat angles C4'-P-C4' energy: -168.427 flat angles P-C4'-P energy: -116.183 tors. eta vs tors. theta energy: -243.501 Dist. restrs. and SS energy: 42.887 (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: 8 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -2663.120346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2663.120346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2710.750467 (E_RNA) where: Base-Base interactions energy: -1915.612 where: short stacking energy: -795.137 Base-Backbone interact. energy: -0.939 local terms energy: -794.199818 where: bonds (distance) C4'-P energy: -112.533 bonds (distance) P-C4' energy: -143.132 flat angles C4'-P-C4' energy: -169.327 flat angles P-C4'-P energy: -126.306 tors. eta vs tors. theta energy: -242.902 Dist. restrs. and SS energy: 47.630 (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: 2 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -2419.055239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2419.055239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2466.999120 (E_RNA) where: Base-Base interactions energy: -1698.486 where: short stacking energy: -728.561 Base-Backbone interact. energy: -1.456 local terms energy: -767.058052 where: bonds (distance) C4'-P energy: -121.880 bonds (distance) P-C4' energy: -144.956 flat angles C4'-P-C4' energy: -164.958 flat angles P-C4'-P energy: -117.219 tors. eta vs tors. theta energy: -218.045 Dist. restrs. and SS energy: 47.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -2262.232675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.232675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.939926 (E_RNA) where: Base-Base interactions energy: -1610.494 where: short stacking energy: -695.404 Base-Backbone interact. energy: -2.838 local terms energy: -703.608445 where: bonds (distance) C4'-P energy: -114.970 bonds (distance) P-C4' energy: -145.840 flat angles C4'-P-C4' energy: -141.732 flat angles P-C4'-P energy: -98.035 tors. eta vs tors. theta energy: -203.031 Dist. restrs. and SS energy: 54.707 (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: 259 Temperature: 1.250000 Total energy: -2209.559735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.559735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.716642 (E_RNA) where: Base-Base interactions energy: -1575.249 where: short stacking energy: -635.783 Base-Backbone interact. energy: -0.703 local terms energy: -690.764773 where: bonds (distance) C4'-P energy: -139.059 bonds (distance) P-C4' energy: -127.396 flat angles C4'-P-C4' energy: -151.304 flat angles P-C4'-P energy: -84.323 tors. eta vs tors. theta energy: -188.684 Dist. restrs. and SS energy: 57.157 (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: 7 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -2155.243550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.243550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.303001 (E_RNA) where: Base-Base interactions energy: -1495.716 where: short stacking energy: -640.100 Base-Backbone interact. energy: 0.010 local terms energy: -702.596659 where: bonds (distance) C4'-P energy: -124.533 bonds (distance) P-C4' energy: -120.458 flat angles C4'-P-C4' energy: -165.053 flat angles P-C4'-P energy: -97.081 tors. eta vs tors. theta energy: -195.472 Dist. restrs. and SS energy: 43.059 (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: 10 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -1880.572771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.572771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.957892 (E_RNA) where: Base-Base interactions energy: -1296.410 where: short stacking energy: -526.614 Base-Backbone interact. energy: -2.641 local terms energy: -637.907158 where: bonds (distance) C4'-P energy: -138.294 bonds (distance) P-C4' energy: -135.452 flat angles C4'-P-C4' energy: -139.499 flat angles P-C4'-P energy: -80.860 tors. eta vs tors. theta energy: -143.801 Dist. restrs. and SS energy: 56.385 (S_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: 260 Temperature: 0.900000 Total energy: -2992.454593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2992.454593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3038.408929 (E_RNA) where: Base-Base interactions energy: -2114.985 where: short stacking energy: -880.564 Base-Backbone interact. energy: -7.026 local terms energy: -916.398459 where: bonds (distance) C4'-P energy: -151.166 bonds (distance) P-C4' energy: -177.991 flat angles C4'-P-C4' energy: -187.412 flat angles P-C4'-P energy: -127.423 tors. eta vs tors. theta energy: -272.406 Dist. restrs. and SS energy: 45.954 (S_DIST_RNA) chem. 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: -2920.026214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2920.026214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2965.797392 (E_RNA) where: Base-Base interactions energy: -2031.516 where: short stacking energy: -868.292 Base-Backbone interact. energy: -3.956 local terms energy: -930.325196 where: bonds (distance) C4'-P energy: -155.973 bonds (distance) P-C4' energy: -168.628 flat angles C4'-P-C4' energy: -188.838 flat angles P-C4'-P energy: -133.072 tors. eta vs tors. theta energy: -283.814 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: 3, replica: 5 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -2772.108642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2772.108642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2817.795063 (E_RNA) where: Base-Base interactions energy: -1964.577 where: short stacking energy: -830.720 Base-Backbone interact. energy: -5.297 local terms energy: -847.920941 where: bonds (distance) C4'-P energy: -142.905 bonds (distance) P-C4' energy: -165.866 flat angles C4'-P-C4' energy: -168.918 flat angles P-C4'-P energy: -112.402 tors. eta vs tors. theta energy: -257.831 Dist. restrs. and SS energy: 45.686 (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: 6 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -2668.516551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2668.516551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2716.068901 (E_RNA) where: Base-Base interactions energy: -1917.106 where: short stacking energy: -790.604 Base-Backbone interact. energy: -4.109 local terms energy: -794.853734 where: bonds (distance) C4'-P energy: -122.735 bonds (distance) P-C4' energy: -142.868 flat angles C4'-P-C4' energy: -172.537 flat angles P-C4'-P energy: -122.924 tors. eta vs tors. theta energy: -233.790 Dist. restrs. and SS energy: 47.552 (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: 260 Temperature: 1.100000 Total energy: -2657.873334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2657.873334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2703.242814 (E_RNA) where: Base-Base interactions energy: -1874.471 where: short stacking energy: -783.591 Base-Backbone interact. energy: -2.934 local terms energy: -825.837990 where: bonds (distance) C4'-P energy: -156.219 bonds (distance) P-C4' energy: -144.122 flat angles C4'-P-C4' energy: -171.487 flat angles P-C4'-P energy: -106.881 tors. eta vs tors. theta energy: -247.129 Dist. restrs. and SS energy: 45.369 (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: 2 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -2414.978878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2414.978878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2455.918446 (E_RNA) where: Base-Base interactions energy: -1690.864 where: short stacking energy: -725.162 Base-Backbone interact. energy: -1.854 local terms energy: -763.200539 where: bonds (distance) C4'-P energy: -149.770 bonds (distance) P-C4' energy: -129.636 flat angles C4'-P-C4' energy: -152.953 flat angles P-C4'-P energy: -109.251 tors. eta vs tors. theta energy: -221.590 Dist. restrs. and SS energy: 40.940 (S_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: 260 Temperature: 1.200000 Total energy: -2221.498812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.498812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.803014 (E_RNA) where: Base-Base interactions energy: -1587.048 where: short stacking energy: -698.520 Base-Backbone interact. energy: -1.954 local terms energy: -683.800943 where: bonds (distance) C4'-P energy: -139.482 bonds (distance) P-C4' energy: -120.757 flat angles C4'-P-C4' energy: -146.638 flat angles P-C4'-P energy: -78.063 tors. eta vs tors. theta energy: -198.861 Dist. restrs. and SS energy: 51.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -2155.767648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.767648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.497883 (E_RNA) where: Base-Base interactions energy: -1515.786 where: short stacking energy: -640.904 Base-Backbone interact. energy: -3.206 local terms energy: -693.506513 where: bonds (distance) C4'-P energy: -115.920 bonds (distance) P-C4' energy: -136.468 flat angles C4'-P-C4' energy: -155.451 flat angles P-C4'-P energy: -98.917 tors. eta vs tors. theta energy: -186.750 Dist. restrs. and SS energy: 56.730 (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: 7 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -2138.637260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.637260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.368333 (E_RNA) where: Base-Base interactions energy: -1517.106 where: short stacking energy: -648.561 Base-Backbone interact. energy: -1.675 local terms energy: -671.587162 where: bonds (distance) C4'-P energy: -116.966 bonds (distance) P-C4' energy: -126.654 flat angles C4'-P-C4' energy: -143.394 flat angles P-C4'-P energy: -89.407 tors. eta vs tors. theta energy: -195.166 Dist. restrs. and SS energy: 51.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -1868.455019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.455019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.781180 (E_RNA) where: Base-Base interactions energy: -1329.118 where: short stacking energy: -541.313 Base-Backbone interact. energy: -3.677 local terms energy: -593.985436 where: bonds (distance) C4'-P energy: -120.553 bonds (distance) P-C4' energy: -111.792 flat angles C4'-P-C4' energy: -145.942 flat angles P-C4'-P energy: -74.005 tors. eta vs tors. theta energy: -141.694 Dist. restrs. and SS energy: 58.326 (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: 3 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -2995.187496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2995.187496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3042.416975 (E_RNA) where: Base-Base interactions energy: -2108.242 where: short stacking energy: -892.381 Base-Backbone interact. energy: -5.672 local terms energy: -928.502872 where: bonds (distance) C4'-P energy: -156.658 bonds (distance) P-C4' energy: -169.827 flat angles C4'-P-C4' energy: -183.139 flat angles P-C4'-P energy: -146.465 tors. eta vs tors. theta energy: -272.414 Dist. restrs. and SS energy: 47.229 (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: 261 Temperature: 0.950000 Total energy: -2875.651635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2875.651635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2923.599514 (E_RNA) where: Base-Base interactions energy: -2010.917 where: short stacking energy: -848.917 Base-Backbone interact. energy: -3.970 local terms energy: -908.712583 where: bonds (distance) C4'-P energy: -130.422 bonds (distance) P-C4' energy: -171.627 flat angles C4'-P-C4' energy: -199.609 flat angles P-C4'-P energy: -131.685 tors. eta vs tors. theta energy: -275.369 Dist. restrs. and SS energy: 47.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -2766.028192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2766.028192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2806.511951 (E_RNA) where: Base-Base interactions energy: -1947.006 where: short stacking energy: -857.540 Base-Backbone interact. energy: -1.355 local terms energy: -858.151144 where: bonds (distance) C4'-P energy: -142.469 bonds (distance) P-C4' energy: -155.775 flat angles C4'-P-C4' energy: -174.030 flat angles P-C4'-P energy: -121.419 tors. eta vs tors. theta energy: -264.458 Dist. restrs. and SS energy: 40.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -2717.658193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2717.658193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2762.359610 (E_RNA) where: Base-Base interactions energy: -1928.551 where: short stacking energy: -814.110 Base-Backbone interact. energy: -2.260 local terms energy: -831.548840 where: bonds (distance) C4'-P energy: -140.315 bonds (distance) P-C4' energy: -166.555 flat angles C4'-P-C4' energy: -149.527 flat angles P-C4'-P energy: -126.084 tors. eta vs tors. theta energy: -249.067 Dist. restrs. and SS energy: 44.701 (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: 261 Temperature: 1.100000 Total energy: -2567.071253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2567.071253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2608.611669 (E_RNA) where: Base-Base interactions energy: -1789.806 where: short stacking energy: -754.636 Base-Backbone interact. energy: -1.340 local terms energy: -817.465936 where: bonds (distance) C4'-P energy: -151.841 bonds (distance) P-C4' energy: -147.492 flat angles C4'-P-C4' energy: -165.084 flat angles P-C4'-P energy: -119.437 tors. eta vs tors. theta energy: -233.612 Dist. restrs. and SS energy: 41.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -2439.599219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2439.599219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2485.383098 (E_RNA) where: Base-Base interactions energy: -1724.701 where: short stacking energy: -750.015 Base-Backbone interact. energy: 0.702 local terms energy: -761.384100 where: bonds (distance) C4'-P energy: -126.045 bonds (distance) P-C4' energy: -148.583 flat angles C4'-P-C4' energy: -158.977 flat angles P-C4'-P energy: -109.220 tors. eta vs tors. theta energy: -218.560 Dist. restrs. and SS energy: 45.784 (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: 9 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -2240.703888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.703888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.809820 (E_RNA) where: Base-Base interactions energy: -1563.318 where: short stacking energy: -651.616 Base-Backbone interact. energy: -1.921 local terms energy: -726.570493 where: bonds (distance) C4'-P energy: -147.536 bonds (distance) P-C4' energy: -159.344 flat angles C4'-P-C4' energy: -140.708 flat angles P-C4'-P energy: -87.961 tors. eta vs tors. theta energy: -191.021 Dist. restrs. and SS energy: 51.106 (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: 261 Temperature: 1.250000 Total energy: -2218.631280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.631280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.583527 (E_RNA) where: Base-Base interactions energy: -1556.093 where: short stacking energy: -660.984 Base-Backbone interact. energy: 0.172 local terms energy: -716.663014 where: bonds (distance) C4'-P energy: -127.160 bonds (distance) P-C4' energy: -130.819 flat angles C4'-P-C4' energy: -156.279 flat angles P-C4'-P energy: -115.317 tors. eta vs tors. theta energy: -187.087 Dist. restrs. and SS energy: 53.952 (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: 4 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -2060.096784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.096784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.018469 (E_RNA) where: Base-Base interactions energy: -1452.252 where: short stacking energy: -619.531 Base-Backbone interact. energy: -1.058 local terms energy: -662.707881 where: bonds (distance) C4'-P energy: -129.810 bonds (distance) P-C4' energy: -114.299 flat angles C4'-P-C4' energy: -142.571 flat angles P-C4'-P energy: -89.916 tors. eta vs tors. theta energy: -186.113 Dist. restrs. and SS energy: 55.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -1752.438757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.438757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.267801 (E_RNA) where: Base-Base interactions energy: -1206.975 where: short stacking energy: -492.258 Base-Backbone interact. energy: 0.482 local terms energy: -603.774044 where: bonds (distance) C4'-P energy: -138.256 bonds (distance) P-C4' energy: -110.455 flat angles C4'-P-C4' energy: -121.779 flat angles P-C4'-P energy: -95.356 tors. eta vs tors. theta energy: -137.928 Dist. restrs. and SS energy: 57.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -2985.216696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2985.216696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3033.625735 (E_RNA) where: Base-Base interactions energy: -2120.032 where: short stacking energy: -894.257 Base-Backbone interact. energy: -1.562 local terms energy: -912.032026 where: bonds (distance) C4'-P energy: -160.360 bonds (distance) P-C4' energy: -157.297 flat angles C4'-P-C4' energy: -186.267 flat angles P-C4'-P energy: -131.446 tors. eta vs tors. theta energy: -276.663 Dist. restrs. and SS energy: 48.409 (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: 1 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -2896.579473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2896.579473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2942.276656 (E_RNA) where: Base-Base interactions energy: -2032.505 where: short stacking energy: -869.008 Base-Backbone interact. energy: -1.127 local terms energy: -908.645062 where: bonds (distance) C4'-P energy: -166.455 bonds (distance) P-C4' energy: -166.659 flat angles C4'-P-C4' energy: -174.106 flat angles P-C4'-P energy: -126.803 tors. eta vs tors. theta energy: -274.623 Dist. restrs. and SS energy: 45.697 (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: 5 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -2773.209196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2773.209196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2819.927240 (E_RNA) where: Base-Base interactions energy: -1978.845 where: short stacking energy: -855.827 Base-Backbone interact. energy: -1.272 local terms energy: -839.810351 where: bonds (distance) C4'-P energy: -153.375 bonds (distance) P-C4' energy: -145.939 flat angles C4'-P-C4' energy: -176.658 flat angles P-C4'-P energy: -110.998 tors. eta vs tors. theta energy: -252.841 Dist. restrs. and SS energy: 46.718 (S_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: 262 Temperature: 1.050000 Total energy: -2730.009787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2730.009787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2776.795962 (E_RNA) where: Base-Base interactions energy: -1906.450 where: short stacking energy: -799.880 Base-Backbone interact. energy: -0.398 local terms energy: -869.948122 where: bonds (distance) C4'-P energy: -143.105 bonds (distance) P-C4' energy: -152.404 flat angles C4'-P-C4' energy: -191.100 flat angles P-C4'-P energy: -120.901 tors. eta vs tors. theta energy: -262.438 Dist. restrs. and SS energy: 46.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -2604.228617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2604.228617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2650.165489 (E_RNA) where: Base-Base interactions energy: -1848.314 where: short stacking energy: -791.218 Base-Backbone interact. energy: 2.771 local terms energy: -804.622880 where: bonds (distance) C4'-P energy: -142.929 bonds (distance) P-C4' energy: -140.971 flat angles C4'-P-C4' energy: -172.535 flat angles P-C4'-P energy: -107.687 tors. eta vs tors. theta energy: -240.500 Dist. restrs. and SS energy: 45.937 (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: 262 Temperature: 1.150000 Total energy: -2397.323633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2397.323633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2450.396506 (E_RNA) where: Base-Base interactions energy: -1671.271 where: short stacking energy: -719.824 Base-Backbone interact. energy: -3.489 local terms energy: -775.636607 where: bonds (distance) C4'-P energy: -131.078 bonds (distance) P-C4' energy: -139.661 flat angles C4'-P-C4' energy: -163.531 flat angles P-C4'-P energy: -117.022 tors. eta vs tors. theta energy: -224.345 Dist. restrs. and SS energy: 53.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -2293.860311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.860311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2358.449635 (E_RNA) where: Base-Base interactions energy: -1585.914 where: short stacking energy: -684.897 Base-Backbone interact. energy: -0.400 local terms energy: -772.135669 where: bonds (distance) C4'-P energy: -147.544 bonds (distance) P-C4' energy: -136.770 flat angles C4'-P-C4' energy: -163.156 flat angles P-C4'-P energy: -121.182 tors. eta vs tors. theta energy: -203.483 Dist. restrs. and SS energy: 64.589 (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: 9 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -2216.901904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.901904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.629616 (E_RNA) where: Base-Base interactions energy: -1624.210 where: short stacking energy: -681.720 Base-Backbone interact. energy: 2.271 local terms energy: -644.690380 where: bonds (distance) C4'-P energy: -112.695 bonds (distance) P-C4' energy: -128.188 flat angles C4'-P-C4' energy: -133.607 flat angles P-C4'-P energy: -57.547 tors. eta vs tors. theta energy: -212.653 Dist. restrs. and SS energy: 49.728 (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: 4 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -2111.315568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.315568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.483841 (E_RNA) where: Base-Base interactions energy: -1509.482 where: short stacking energy: -653.379 Base-Backbone interact. energy: -3.737 local terms energy: -660.265269 where: bonds (distance) C4'-P energy: -112.792 bonds (distance) P-C4' energy: -108.515 flat angles C4'-P-C4' energy: -147.577 flat angles P-C4'-P energy: -87.616 tors. eta vs tors. theta energy: -203.765 Dist. restrs. and SS energy: 62.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -1803.227579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.227579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.515996 (E_RNA) where: Base-Base interactions energy: -1260.019 where: short stacking energy: -529.168 Base-Backbone interact. energy: 8.069 local terms energy: -622.566466 where: bonds (distance) C4'-P energy: -124.092 bonds (distance) P-C4' energy: -119.684 flat angles C4'-P-C4' energy: -138.926 flat angles P-C4'-P energy: -99.321 tors. eta vs tors. theta energy: -140.544 Dist. restrs. and SS energy: 71.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -2979.421407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2979.421407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3025.618151 (E_RNA) where: Base-Base interactions energy: -2099.968 where: short stacking energy: -848.796 Base-Backbone interact. energy: -4.464 local terms energy: -921.185709 where: bonds (distance) C4'-P energy: -159.109 bonds (distance) P-C4' energy: -162.611 flat angles C4'-P-C4' energy: -202.594 flat angles P-C4'-P energy: -131.890 tors. eta vs tors. theta energy: -264.981 Dist. restrs. and SS energy: 46.197 (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: 1 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -2889.164498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2889.164498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2937.222055 (E_RNA) where: Base-Base interactions energy: -2028.934 where: short stacking energy: -857.099 Base-Backbone interact. energy: -5.163 local terms energy: -903.124644 where: bonds (distance) C4'-P energy: -156.588 bonds (distance) P-C4' energy: -161.108 flat angles C4'-P-C4' energy: -182.823 flat angles P-C4'-P energy: -129.742 tors. eta vs tors. theta energy: -272.863 Dist. restrs. and SS energy: 48.058 (S_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: -2784.429228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2784.429228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2831.233974 (E_RNA) where: Base-Base interactions energy: -1978.308 where: short stacking energy: -848.541 Base-Backbone interact. energy: -4.384 local terms energy: -848.541857 where: bonds (distance) C4'-P energy: -137.645 bonds (distance) P-C4' energy: -146.795 flat angles C4'-P-C4' energy: -186.641 flat angles P-C4'-P energy: -113.928 tors. eta vs tors. theta energy: -263.532 Dist. restrs. and SS energy: 46.805 (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: 8 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -2744.273897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2744.273897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2790.937979 (E_RNA) where: Base-Base interactions energy: -1966.090 where: short stacking energy: -832.326 Base-Backbone interact. energy: -4.106 local terms energy: -820.742033 where: bonds (distance) C4'-P energy: -130.978 bonds (distance) P-C4' energy: -156.265 flat angles C4'-P-C4' energy: -171.178 flat angles P-C4'-P energy: -112.371 tors. eta vs tors. theta energy: -249.949 Dist. restrs. and SS energy: 46.664 (S_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: 263 Temperature: 1.100000 Total energy: -2581.024667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2581.024667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2626.429188 (E_RNA) where: Base-Base interactions energy: -1832.301 where: short stacking energy: -771.111 Base-Backbone interact. energy: -1.286 local terms energy: -792.841290 where: bonds (distance) C4'-P energy: -141.222 bonds (distance) P-C4' energy: -132.102 flat angles C4'-P-C4' energy: -156.805 flat angles P-C4'-P energy: -115.620 tors. eta vs tors. theta energy: -247.092 Dist. restrs. and SS energy: 45.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -2425.490574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2425.490574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2473.860272 (E_RNA) where: Base-Base interactions energy: -1691.967 where: short stacking energy: -749.898 Base-Backbone interact. energy: -2.242 local terms energy: -779.651372 where: bonds (distance) C4'-P energy: -142.764 bonds (distance) P-C4' energy: -134.555 flat angles C4'-P-C4' energy: -167.802 flat angles P-C4'-P energy: -108.951 tors. eta vs tors. theta energy: -225.579 Dist. restrs. and SS energy: 48.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -2287.809154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2287.809154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2340.246523 (E_RNA) where: Base-Base interactions energy: -1612.224 where: short stacking energy: -649.150 Base-Backbone interact. energy: 4.714 local terms energy: -732.737061 where: bonds (distance) C4'-P energy: -124.087 bonds (distance) P-C4' energy: -149.187 flat angles C4'-P-C4' energy: -158.614 flat angles P-C4'-P energy: -103.249 tors. eta vs tors. theta energy: -197.600 Dist. restrs. and SS energy: 52.437 (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: 9 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -2230.066227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.066227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2280.583618 (E_RNA) where: Base-Base interactions energy: -1590.753 where: short stacking energy: -671.572 Base-Backbone interact. energy: -0.226 local terms energy: -689.605049 where: bonds (distance) C4'-P energy: -104.150 bonds (distance) P-C4' energy: -125.462 flat angles C4'-P-C4' energy: -161.693 flat angles P-C4'-P energy: -103.954 tors. eta vs tors. theta energy: -194.346 Dist. restrs. and SS energy: 50.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -2087.223970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.223970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.879551 (E_RNA) where: Base-Base interactions energy: -1489.107 where: short stacking energy: -602.493 Base-Backbone interact. energy: -1.661 local terms energy: -669.110989 where: bonds (distance) C4'-P energy: -115.136 bonds (distance) P-C4' energy: -144.757 flat angles C4'-P-C4' energy: -136.261 flat angles P-C4'-P energy: -91.337 tors. eta vs tors. theta energy: -181.620 Dist. restrs. and SS energy: 72.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -1800.267596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.267596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.840994 (E_RNA) where: Base-Base interactions energy: -1312.806 where: short stacking energy: -529.806 Base-Backbone interact. energy: -3.492 local terms energy: -533.542469 where: bonds (distance) C4'-P energy: -102.079 bonds (distance) P-C4' energy: -109.072 flat angles C4'-P-C4' energy: -125.059 flat angles P-C4'-P energy: -67.903 tors. eta vs tors. theta energy: -129.429 Dist. restrs. and SS energy: 49.573 (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: 3 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -2975.507220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2975.507220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3030.051087 (E_RNA) where: Base-Base interactions energy: -2096.335 where: short stacking energy: -898.748 Base-Backbone interact. energy: -1.932 local terms energy: -931.784145 where: bonds (distance) C4'-P energy: -152.759 bonds (distance) P-C4' energy: -164.361 flat angles C4'-P-C4' energy: -191.623 flat angles P-C4'-P energy: -144.091 tors. eta vs tors. theta energy: -278.950 Dist. restrs. and SS energy: 54.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -2874.263835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2874.263835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2919.305658 (E_RNA) where: Base-Base interactions energy: -2017.551 where: short stacking energy: -867.233 Base-Backbone interact. energy: -3.046 local terms energy: -898.708792 where: bonds (distance) C4'-P energy: -143.275 bonds (distance) P-C4' energy: -168.969 flat angles C4'-P-C4' energy: -184.517 flat angles P-C4'-P energy: -128.413 tors. eta vs tors. theta energy: -273.534 Dist. restrs. and SS energy: 45.042 (S_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: -2772.358194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2772.358194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2817.035015 (E_RNA) where: Base-Base interactions energy: -1914.233 where: short stacking energy: -833.486 Base-Backbone interact. energy: -2.621 local terms energy: -900.181279 where: bonds (distance) C4'-P energy: -160.786 bonds (distance) P-C4' energy: -159.417 flat angles C4'-P-C4' energy: -186.241 flat angles P-C4'-P energy: -125.868 tors. eta vs tors. theta energy: -267.869 Dist. restrs. and SS energy: 44.677 (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: 8 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -2743.919635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2743.919635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2794.723729 (E_RNA) where: Base-Base interactions energy: -1956.856 where: short stacking energy: -841.259 Base-Backbone interact. energy: -2.186 local terms energy: -835.681704 where: bonds (distance) C4'-P energy: -157.179 bonds (distance) P-C4' energy: -136.595 flat angles C4'-P-C4' energy: -177.308 flat angles P-C4'-P energy: -113.736 tors. eta vs tors. theta energy: -250.864 Dist. restrs. and SS energy: 50.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -2587.570624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2587.570624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2635.946966 (E_RNA) where: Base-Base interactions energy: -1851.818 where: short stacking energy: -763.564 Base-Backbone interact. energy: -2.301 local terms energy: -781.828291 where: bonds (distance) C4'-P energy: -138.735 bonds (distance) P-C4' energy: -137.416 flat angles C4'-P-C4' energy: -162.153 flat angles P-C4'-P energy: -107.422 tors. eta vs tors. theta energy: -236.102 Dist. restrs. and SS energy: 48.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -2440.676572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2440.676572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2490.740192 (E_RNA) where: Base-Base interactions energy: -1702.075 where: short stacking energy: -738.337 Base-Backbone interact. energy: 0.503 local terms energy: -789.168203 where: bonds (distance) C4'-P energy: -145.561 bonds (distance) P-C4' energy: -141.099 flat angles C4'-P-C4' energy: -174.204 flat angles P-C4'-P energy: -110.942 tors. eta vs tors. theta energy: -217.363 Dist. restrs. and SS energy: 50.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -2277.769180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.769180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.334449 (E_RNA) where: Base-Base interactions energy: -1578.482 where: short stacking energy: -689.826 Base-Backbone interact. energy: 0.937 local terms energy: -749.789199 where: bonds (distance) C4'-P energy: -140.509 bonds (distance) P-C4' energy: -127.917 flat angles C4'-P-C4' energy: -163.326 flat angles P-C4'-P energy: -117.759 tors. eta vs tors. theta energy: -200.279 Dist. restrs. and SS energy: 49.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -2193.060963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.060963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.570209 (E_RNA) where: Base-Base interactions energy: -1523.848 where: short stacking energy: -639.773 Base-Backbone interact. energy: -0.204 local terms energy: -713.518703 where: bonds (distance) C4'-P energy: -130.426 bonds (distance) P-C4' energy: -159.151 flat angles C4'-P-C4' energy: -148.433 flat angles P-C4'-P energy: -72.198 tors. eta vs tors. theta energy: -203.310 Dist. restrs. and SS energy: 44.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -2105.096279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.096279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.383759 (E_RNA) where: Base-Base interactions energy: -1510.237 where: short stacking energy: -608.287 Base-Backbone interact. energy: -2.160 local terms energy: -657.987280 where: bonds (distance) C4'-P energy: -140.731 bonds (distance) P-C4' energy: -118.953 flat angles C4'-P-C4' energy: -129.272 flat angles P-C4'-P energy: -80.590 tors. eta vs tors. theta energy: -188.441 Dist. restrs. and SS energy: 65.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -1891.068816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.068816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.331962 (E_RNA) where: Base-Base interactions energy: -1353.076 where: short stacking energy: -541.295 Base-Backbone interact. energy: -0.748 local terms energy: -600.508037 where: bonds (distance) C4'-P energy: -110.420 bonds (distance) P-C4' energy: -123.001 flat angles C4'-P-C4' energy: -129.269 flat angles P-C4'-P energy: -84.617 tors. eta vs tors. theta energy: -153.202 Dist. restrs. and SS energy: 63.263 (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: 3 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -2997.657738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2997.657738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3047.402095 (E_RNA) where: Base-Base interactions energy: -2118.982 where: short stacking energy: -871.384 Base-Backbone interact. energy: -2.487 local terms energy: -925.932924 where: bonds (distance) C4'-P energy: -158.432 bonds (distance) P-C4' energy: -159.846 flat angles C4'-P-C4' energy: -192.367 flat angles P-C4'-P energy: -136.636 tors. eta vs tors. theta energy: -278.652 Dist. restrs. and SS energy: 49.744 (S_DIST_RNA) chem. 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: -2867.552198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2867.552198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2916.571037 (E_RNA) where: Base-Base interactions energy: -2018.753 where: short stacking energy: -860.070 Base-Backbone interact. energy: -2.776 local terms energy: -895.042609 where: bonds (distance) C4'-P energy: -150.733 bonds (distance) P-C4' energy: -163.642 flat angles C4'-P-C4' energy: -180.624 flat angles P-C4'-P energy: -127.729 tors. eta vs tors. theta energy: -272.315 Dist. restrs. and SS energy: 49.019 (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: 265 Temperature: 1.000000 Total energy: -2747.991821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2747.991821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2799.231546 (E_RNA) where: Base-Base interactions energy: -1936.849 where: short stacking energy: -820.538 Base-Backbone interact. energy: -4.119 local terms energy: -858.263068 where: bonds (distance) C4'-P energy: -156.305 bonds (distance) P-C4' energy: -145.208 flat angles C4'-P-C4' energy: -179.596 flat angles P-C4'-P energy: -129.509 tors. eta vs tors. theta energy: -247.645 Dist. restrs. and SS energy: 51.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -2728.899888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2728.899888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2775.893256 (E_RNA) where: Base-Base interactions energy: -1912.690 where: short stacking energy: -813.598 Base-Backbone interact. energy: -4.927 local terms energy: -858.275852 where: bonds (distance) C4'-P energy: -141.442 bonds (distance) P-C4' energy: -158.534 flat angles C4'-P-C4' energy: -186.117 flat angles P-C4'-P energy: -118.715 tors. eta vs tors. theta energy: -253.467 Dist. restrs. and SS energy: 46.993 (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: 265 Temperature: 1.100000 Total energy: -2617.734362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2617.734362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2666.390133 (E_RNA) where: Base-Base interactions energy: -1854.725 where: short stacking energy: -787.446 Base-Backbone interact. energy: -0.747 local terms energy: -810.918584 where: bonds (distance) C4'-P energy: -140.389 bonds (distance) P-C4' energy: -147.182 flat angles C4'-P-C4' energy: -171.833 flat angles P-C4'-P energy: -110.092 tors. eta vs tors. theta energy: -241.424 Dist. restrs. and SS energy: 48.656 (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: 2 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -2468.790861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2468.790861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2519.293988 (E_RNA) where: Base-Base interactions energy: -1741.734 where: short stacking energy: -742.853 Base-Backbone interact. energy: -1.164 local terms energy: -776.395729 where: bonds (distance) C4'-P energy: -127.440 bonds (distance) P-C4' energy: -150.223 flat angles C4'-P-C4' energy: -175.936 flat angles P-C4'-P energy: -95.797 tors. eta vs tors. theta energy: -227.000 Dist. restrs. and SS energy: 50.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -2283.861379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2283.861379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2341.841358 (E_RNA) where: Base-Base interactions energy: -1607.216 where: short stacking energy: -708.025 Base-Backbone interact. energy: -1.473 local terms energy: -733.152381 where: bonds (distance) C4'-P energy: -122.719 bonds (distance) P-C4' energy: -127.825 flat angles C4'-P-C4' energy: -163.452 flat angles P-C4'-P energy: -112.340 tors. eta vs tors. theta energy: -206.816 Dist. restrs. and SS energy: 57.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -2186.880658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.880658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.080045 (E_RNA) where: Base-Base interactions energy: -1572.404 where: short stacking energy: -654.670 Base-Backbone interact. energy: -1.055 local terms energy: -665.621101 where: bonds (distance) C4'-P energy: -125.281 bonds (distance) P-C4' energy: -109.895 flat angles C4'-P-C4' energy: -144.148 flat angles P-C4'-P energy: -97.811 tors. eta vs tors. theta energy: -188.487 Dist. restrs. and SS energy: 52.199 (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: 9 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -2105.411892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.411892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.196223 (E_RNA) where: Base-Base interactions energy: -1456.900 where: short stacking energy: -627.809 Base-Backbone interact. energy: -0.150 local terms energy: -696.146156 where: bonds (distance) C4'-P energy: -127.586 bonds (distance) P-C4' energy: -153.716 flat angles C4'-P-C4' energy: -141.176 flat angles P-C4'-P energy: -85.830 tors. eta vs tors. theta energy: -187.839 Dist. restrs. and SS energy: 47.784 (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: 265 Temperature: 1.350000 Total energy: -1893.205941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.205941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.435143 (E_RNA) where: Base-Base interactions energy: -1333.541 where: short stacking energy: -550.596 Base-Backbone interact. energy: -1.260 local terms energy: -614.634011 where: bonds (distance) C4'-P energy: -106.605 bonds (distance) P-C4' energy: -118.795 flat angles C4'-P-C4' energy: -137.939 flat angles P-C4'-P energy: -91.709 tors. eta vs tors. theta energy: -159.585 Dist. restrs. and SS energy: 56.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -2976.171572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2976.171572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3027.645674 (E_RNA) where: Base-Base interactions energy: -2119.637 where: short stacking energy: -873.823 Base-Backbone interact. energy: -3.474 local terms energy: -904.534215 where: bonds (distance) C4'-P energy: -161.783 bonds (distance) P-C4' energy: -147.846 flat angles C4'-P-C4' energy: -188.956 flat angles P-C4'-P energy: -137.621 tors. eta vs tors. theta energy: -268.328 Dist. restrs. and SS energy: 51.474 (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: 1 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -2877.762044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2877.762044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2925.243608 (E_RNA) where: Base-Base interactions energy: -2016.550 where: short stacking energy: -831.217 Base-Backbone interact. energy: -4.544 local terms energy: -904.149601 where: bonds (distance) C4'-P energy: -154.191 bonds (distance) P-C4' energy: -157.190 flat angles C4'-P-C4' energy: -190.657 flat angles P-C4'-P energy: -134.853 tors. eta vs tors. theta energy: -267.259 Dist. restrs. and SS energy: 47.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -2798.257703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2798.257703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2849.744393 (E_RNA) where: Base-Base interactions energy: -1972.650 where: short stacking energy: -861.567 Base-Backbone interact. energy: -3.106 local terms energy: -873.988255 where: bonds (distance) C4'-P energy: -148.177 bonds (distance) P-C4' energy: -137.352 flat angles C4'-P-C4' energy: -190.499 flat angles P-C4'-P energy: -132.775 tors. eta vs tors. theta energy: -265.185 Dist. restrs. and SS energy: 51.487 (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: 5 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -2746.007376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2746.007376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2797.584621 (E_RNA) where: Base-Base interactions energy: -1947.387 where: short stacking energy: -834.410 Base-Backbone interact. energy: -2.755 local terms energy: -847.442215 where: bonds (distance) C4'-P energy: -150.244 bonds (distance) P-C4' energy: -155.815 flat angles C4'-P-C4' energy: -167.964 flat angles P-C4'-P energy: -125.197 tors. eta vs tors. theta energy: -248.222 Dist. restrs. and SS energy: 51.577 (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: 6 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -2597.658484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2597.658484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2642.692552 (E_RNA) where: Base-Base interactions energy: -1861.815 where: short stacking energy: -766.391 Base-Backbone interact. energy: -3.712 local terms energy: -777.165986 where: bonds (distance) C4'-P energy: -116.033 bonds (distance) P-C4' energy: -155.265 flat angles C4'-P-C4' energy: -162.182 flat angles P-C4'-P energy: -107.167 tors. eta vs tors. theta energy: -236.519 Dist. restrs. and SS energy: 45.034 (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: 2 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -2424.365624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2424.365624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2473.890545 (E_RNA) where: Base-Base interactions energy: -1692.623 where: short stacking energy: -705.691 Base-Backbone interact. energy: -2.248 local terms energy: -779.020013 where: bonds (distance) C4'-P energy: -138.752 bonds (distance) P-C4' energy: -141.237 flat angles C4'-P-C4' energy: -167.169 flat angles P-C4'-P energy: -112.354 tors. eta vs tors. theta energy: -219.507 Dist. restrs. and SS energy: 49.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -2225.441299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.441299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2276.551816 (E_RNA) where: Base-Base interactions energy: -1592.757 where: short stacking energy: -655.248 Base-Backbone interact. energy: 0.394 local terms energy: -684.189464 where: bonds (distance) C4'-P energy: -124.733 bonds (distance) P-C4' energy: -134.582 flat angles C4'-P-C4' energy: -152.186 flat angles P-C4'-P energy: -93.594 tors. eta vs tors. theta energy: -179.095 Dist. restrs. and SS energy: 51.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -2192.358282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.358282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.212064 (E_RNA) where: Base-Base interactions energy: -1575.510 where: short stacking energy: -661.604 Base-Backbone interact. energy: -0.080 local terms energy: -672.622589 where: bonds (distance) C4'-P energy: -118.582 bonds (distance) P-C4' energy: -112.806 flat angles C4'-P-C4' energy: -154.337 flat angles P-C4'-P energy: -86.894 tors. eta vs tors. theta energy: -200.004 Dist. restrs. and SS energy: 55.854 (S_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: 266 Temperature: 1.300000 Total energy: -2168.132846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.132846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.563244 (E_RNA) where: Base-Base interactions energy: -1541.220 where: short stacking energy: -626.421 Base-Backbone interact. energy: -0.415 local terms energy: -681.928546 where: bonds (distance) C4'-P energy: -109.151 bonds (distance) P-C4' energy: -131.078 flat angles C4'-P-C4' energy: -149.468 flat angles P-C4'-P energy: -98.156 tors. eta vs tors. theta energy: -194.075 Dist. restrs. and SS energy: 55.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -1816.865200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.865200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.526922 (E_RNA) where: Base-Base interactions energy: -1284.881 where: short stacking energy: -542.570 Base-Backbone interact. energy: 1.547 local terms energy: -600.192448 where: bonds (distance) C4'-P energy: -108.149 bonds (distance) P-C4' energy: -127.496 flat angles C4'-P-C4' energy: -121.749 flat angles P-C4'-P energy: -94.424 tors. eta vs tors. theta energy: -148.374 Dist. restrs. and SS energy: 66.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -3015.802661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3015.802661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3065.675119 (E_RNA) where: Base-Base interactions energy: -2139.855 where: short stacking energy: -887.905 Base-Backbone interact. energy: -4.364 local terms energy: -921.455901 where: bonds (distance) C4'-P energy: -175.657 bonds (distance) P-C4' energy: -159.053 flat angles C4'-P-C4' energy: -182.967 flat angles P-C4'-P energy: -131.397 tors. eta vs tors. theta energy: -272.381 Dist. restrs. and SS energy: 49.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -2877.359109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2877.359109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2918.312936 (E_RNA) where: Base-Base interactions energy: -2030.350 where: short stacking energy: -872.849 Base-Backbone interact. energy: -0.879 local terms energy: -887.083571 where: bonds (distance) C4'-P energy: -154.950 bonds (distance) P-C4' energy: -155.814 flat angles C4'-P-C4' energy: -185.826 flat angles P-C4'-P energy: -119.696 tors. eta vs tors. theta energy: -270.797 Dist. restrs. and SS energy: 40.954 (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: 8 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -2756.622786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2756.622786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2803.532272 (E_RNA) where: Base-Base interactions energy: -1948.822 where: short stacking energy: -824.391 Base-Backbone interact. energy: -3.222 local terms energy: -851.488135 where: bonds (distance) C4'-P energy: -127.422 bonds (distance) P-C4' energy: -147.366 flat angles C4'-P-C4' energy: -184.500 flat angles P-C4'-P energy: -129.994 tors. eta vs tors. theta energy: -262.206 Dist. restrs. and SS energy: 46.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -2713.767723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2713.767723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2759.244905 (E_RNA) where: Base-Base interactions energy: -1925.319 where: short stacking energy: -828.148 Base-Backbone interact. energy: -4.388 local terms energy: -829.538123 where: bonds (distance) C4'-P energy: -143.409 bonds (distance) P-C4' energy: -134.835 flat angles C4'-P-C4' energy: -182.252 flat angles P-C4'-P energy: -112.882 tors. eta vs tors. theta energy: -256.160 Dist. restrs. and SS energy: 45.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -2639.195483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2639.195483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2687.974637 (E_RNA) where: Base-Base interactions energy: -1902.572 where: short stacking energy: -825.019 Base-Backbone interact. energy: -3.784 local terms energy: -781.619287 where: bonds (distance) C4'-P energy: -142.366 bonds (distance) P-C4' energy: -113.156 flat angles C4'-P-C4' energy: -183.004 flat angles P-C4'-P energy: -100.041 tors. eta vs tors. theta energy: -243.052 Dist. restrs. and SS energy: 48.779 (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: 2 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -2408.270367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2408.270367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2458.314120 (E_RNA) where: Base-Base interactions energy: -1717.066 where: short stacking energy: -718.913 Base-Backbone interact. energy: -0.809 local terms energy: -740.439165 where: bonds (distance) C4'-P energy: -139.603 bonds (distance) P-C4' energy: -123.093 flat angles C4'-P-C4' energy: -164.851 flat angles P-C4'-P energy: -96.413 tors. eta vs tors. theta energy: -216.479 Dist. restrs. and SS energy: 50.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -2256.028087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.028087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.090102 (E_RNA) where: Base-Base interactions energy: -1602.550 where: short stacking energy: -670.241 Base-Backbone interact. energy: -2.523 local terms energy: -711.016658 where: bonds (distance) C4'-P energy: -146.220 bonds (distance) P-C4' energy: -108.777 flat angles C4'-P-C4' energy: -153.804 flat angles P-C4'-P energy: -97.773 tors. eta vs tors. theta energy: -204.442 Dist. restrs. and SS energy: 60.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -2219.488170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.488170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.854653 (E_RNA) where: Base-Base interactions energy: -1556.093 where: short stacking energy: -656.313 Base-Backbone interact. energy: -2.693 local terms energy: -715.068516 where: bonds (distance) C4'-P energy: -126.497 bonds (distance) P-C4' energy: -136.138 flat angles C4'-P-C4' energy: -150.324 flat angles P-C4'-P energy: -99.295 tors. eta vs tors. theta energy: -202.815 Dist. restrs. and SS energy: 54.366 (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: 9 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -2094.525094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.525094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.612849 (E_RNA) where: Base-Base interactions energy: -1468.617 where: short stacking energy: -638.371 Base-Backbone interact. energy: 5.007 local terms energy: -678.002840 where: bonds (distance) C4'-P energy: -129.568 bonds (distance) P-C4' energy: -133.284 flat angles C4'-P-C4' energy: -142.887 flat angles P-C4'-P energy: -88.494 tors. eta vs tors. theta energy: -183.770 Dist. restrs. and SS energy: 47.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -1895.494711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.494711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.726650 (E_RNA) where: Base-Base interactions energy: -1347.042 where: short stacking energy: -543.252 Base-Backbone interact. energy: -1.360 local terms energy: -603.324443 where: bonds (distance) C4'-P energy: -99.436 bonds (distance) P-C4' energy: -114.048 flat angles C4'-P-C4' energy: -139.804 flat angles P-C4'-P energy: -92.291 tors. eta vs tors. theta energy: -157.745 Dist. restrs. and SS energy: 56.232 (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: 3 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -2964.824255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2964.824255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3017.054082 (E_RNA) where: Base-Base interactions energy: -2122.524 where: short stacking energy: -892.281 Base-Backbone interact. energy: -0.000 local terms energy: -894.530165 where: bonds (distance) C4'-P energy: -168.094 bonds (distance) P-C4' energy: -151.608 flat angles C4'-P-C4' energy: -182.554 flat angles P-C4'-P energy: -122.248 tors. eta vs tors. theta energy: -270.027 Dist. restrs. and SS energy: 52.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -2886.506770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2886.506770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2929.085440 (E_RNA) where: Base-Base interactions energy: -2031.217 where: short stacking energy: -855.614 Base-Backbone interact. energy: -3.448 local terms energy: -894.420399 where: bonds (distance) C4'-P energy: -144.725 bonds (distance) P-C4' energy: -165.656 flat angles C4'-P-C4' energy: -183.444 flat angles P-C4'-P energy: -122.172 tors. eta vs tors. theta energy: -278.424 Dist. restrs. and SS energy: 42.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -2787.985390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2787.985390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2837.407995 (E_RNA) where: Base-Base interactions energy: -1952.456 where: short stacking energy: -812.254 Base-Backbone interact. energy: -0.128 local terms energy: -884.823652 where: bonds (distance) C4'-P energy: -155.147 bonds (distance) P-C4' energy: -155.105 flat angles C4'-P-C4' energy: -180.527 flat angles P-C4'-P energy: -135.243 tors. eta vs tors. theta energy: -258.801 Dist. restrs. and SS energy: 49.423 (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: 5 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -2704.257544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2704.257544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2748.385746 (E_RNA) where: Base-Base interactions energy: -1906.899 where: short stacking energy: -807.359 Base-Backbone interact. energy: -1.045 local terms energy: -840.441233 where: bonds (distance) C4'-P energy: -149.571 bonds (distance) P-C4' energy: -147.163 flat angles C4'-P-C4' energy: -176.922 flat angles P-C4'-P energy: -112.822 tors. eta vs tors. theta energy: -253.962 Dist. restrs. and SS energy: 44.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -2602.260832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2602.260832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2652.368947 (E_RNA) where: Base-Base interactions energy: -1854.930 where: short stacking energy: -796.205 Base-Backbone interact. energy: 3.141 local terms energy: -800.579292 where: bonds (distance) C4'-P energy: -131.877 bonds (distance) P-C4' energy: -153.914 flat angles C4'-P-C4' energy: -168.871 flat angles P-C4'-P energy: -105.283 tors. eta vs tors. theta energy: -240.634 Dist. restrs. and SS energy: 50.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -2436.243908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.243908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2486.358523 (E_RNA) where: Base-Base interactions energy: -1716.673 where: short stacking energy: -752.541 Base-Backbone interact. energy: -0.867 local terms energy: -768.818231 where: bonds (distance) C4'-P energy: -129.694 bonds (distance) P-C4' energy: -148.439 flat angles C4'-P-C4' energy: -163.356 flat angles P-C4'-P energy: -105.408 tors. eta vs tors. theta energy: -221.922 Dist. restrs. and SS energy: 50.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -2312.390882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2312.390882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2368.662366 (E_RNA) where: Base-Base interactions energy: -1642.873 where: short stacking energy: -692.900 Base-Backbone interact. energy: -3.128 local terms energy: -722.661491 where: bonds (distance) C4'-P energy: -129.691 bonds (distance) P-C4' energy: -141.101 flat angles C4'-P-C4' energy: -149.813 flat angles P-C4'-P energy: -93.239 tors. eta vs tors. theta energy: -208.818 Dist. restrs. and SS energy: 56.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -2169.051326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.051326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.579729 (E_RNA) where: Base-Base interactions energy: -1551.402 where: short stacking energy: -635.468 Base-Backbone interact. energy: 0.191 local terms energy: -679.369326 where: bonds (distance) C4'-P energy: -135.025 bonds (distance) P-C4' energy: -118.215 flat angles C4'-P-C4' energy: -147.382 flat angles P-C4'-P energy: -94.318 tors. eta vs tors. theta energy: -184.429 Dist. restrs. and SS energy: 61.528 (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: 9 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -2025.427466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.427466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.657793 (E_RNA) where: Base-Base interactions energy: -1435.176 where: short stacking energy: -590.643 Base-Backbone interact. energy: -3.184 local terms energy: -641.297882 where: bonds (distance) C4'-P energy: -122.469 bonds (distance) P-C4' energy: -128.807 flat angles C4'-P-C4' energy: -154.424 flat angles P-C4'-P energy: -62.465 tors. eta vs tors. theta energy: -173.133 Dist. restrs. and SS energy: 54.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -1843.977729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.977729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.906441 (E_RNA) where: Base-Base interactions energy: -1312.253 where: short stacking energy: -539.120 Base-Backbone interact. energy: 3.673 local terms energy: -597.326210 where: bonds (distance) C4'-P energy: -121.087 bonds (distance) P-C4' energy: -145.376 flat angles C4'-P-C4' energy: -116.285 flat angles P-C4'-P energy: -80.175 tors. eta vs tors. theta energy: -134.405 Dist. restrs. and SS energy: 61.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -2985.233568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2985.233568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3036.074005 (E_RNA) where: Base-Base interactions energy: -2118.004 where: short stacking energy: -885.078 Base-Backbone interact. energy: -0.341 local terms energy: -917.729169 where: bonds (distance) C4'-P energy: -145.080 bonds (distance) P-C4' energy: -162.915 flat angles C4'-P-C4' energy: -193.500 flat angles P-C4'-P energy: -135.867 tors. eta vs tors. theta energy: -280.367 Dist. restrs. and SS energy: 50.840 (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: 269 Temperature: 0.950000 Total energy: -2879.964510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2879.964510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2924.746648 (E_RNA) where: Base-Base interactions energy: -2022.055 where: short stacking energy: -851.446 Base-Backbone interact. energy: -1.669 local terms energy: -901.022773 where: bonds (distance) C4'-P energy: -163.834 bonds (distance) P-C4' energy: -141.821 flat angles C4'-P-C4' energy: -191.156 flat angles P-C4'-P energy: -139.434 tors. eta vs tors. theta energy: -264.778 Dist. restrs. and SS energy: 44.782 (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: 8 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -2780.367788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2780.367788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2829.910828 (E_RNA) where: Base-Base interactions energy: -1985.767 where: short stacking energy: -846.702 Base-Backbone interact. energy: -1.747 local terms energy: -842.396986 where: bonds (distance) C4'-P energy: -147.730 bonds (distance) P-C4' energy: -146.809 flat angles C4'-P-C4' energy: -178.664 flat angles P-C4'-P energy: -112.453 tors. eta vs tors. theta energy: -256.742 Dist. restrs. and SS energy: 49.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -2722.415972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2722.415972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2770.250025 (E_RNA) where: Base-Base interactions energy: -1919.894 where: short stacking energy: -780.979 Base-Backbone interact. energy: -0.737 local terms energy: -849.618310 where: bonds (distance) C4'-P energy: -153.301 bonds (distance) P-C4' energy: -151.747 flat angles C4'-P-C4' energy: -179.121 flat angles P-C4'-P energy: -120.380 tors. eta vs tors. theta energy: -245.069 Dist. restrs. and SS energy: 47.834 (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: 269 Temperature: 1.100000 Total energy: -2594.889255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2594.889255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2641.997028 (E_RNA) where: Base-Base interactions energy: -1814.792 where: short stacking energy: -774.692 Base-Backbone interact. energy: 5.337 local terms energy: -832.542069 where: bonds (distance) C4'-P energy: -143.106 bonds (distance) P-C4' energy: -144.353 flat angles C4'-P-C4' energy: -183.116 flat angles P-C4'-P energy: -123.276 tors. eta vs tors. theta energy: -238.691 Dist. restrs. and SS energy: 47.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -2447.649830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2447.649830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2494.388979 (E_RNA) where: Base-Base interactions energy: -1720.555 where: short stacking energy: -722.670 Base-Backbone interact. energy: -1.543 local terms energy: -772.291400 where: bonds (distance) C4'-P energy: -132.077 bonds (distance) P-C4' energy: -140.437 flat angles C4'-P-C4' energy: -162.680 flat angles P-C4'-P energy: -106.100 tors. eta vs tors. theta energy: -230.997 Dist. restrs. and SS energy: 46.739 (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: 4 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -2342.404850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2342.404850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2396.035138 (E_RNA) where: Base-Base interactions energy: -1680.832 where: short stacking energy: -692.771 Base-Backbone interact. energy: 2.599 local terms energy: -717.801684 where: bonds (distance) C4'-P energy: -121.675 bonds (distance) P-C4' energy: -123.965 flat angles C4'-P-C4' energy: -153.699 flat angles P-C4'-P energy: -108.649 tors. eta vs tors. theta energy: -209.813 Dist. restrs. and SS energy: 53.630 (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: 7 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -2191.892746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.892746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.634921 (E_RNA) where: Base-Base interactions energy: -1519.289 where: short stacking energy: -670.643 Base-Backbone interact. energy: -0.353 local terms energy: -725.993479 where: bonds (distance) C4'-P energy: -147.899 bonds (distance) P-C4' energy: -139.053 flat angles C4'-P-C4' energy: -155.835 flat angles P-C4'-P energy: -80.401 tors. eta vs tors. theta energy: -202.805 Dist. restrs. and SS energy: 53.742 (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: 9 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -2079.591208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.591208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.739862 (E_RNA) where: Base-Base interactions energy: -1442.212 where: short stacking energy: -592.376 Base-Backbone interact. energy: 0.189 local terms energy: -688.717507 where: bonds (distance) C4'-P energy: -130.315 bonds (distance) P-C4' energy: -141.910 flat angles C4'-P-C4' energy: -154.720 flat angles P-C4'-P energy: -91.385 tors. eta vs tors. theta energy: -170.388 Dist. restrs. and SS energy: 51.149 (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: 269 Temperature: 1.350000 Total energy: -1875.279388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.279388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.971097 (E_RNA) where: Base-Base interactions energy: -1316.836 where: short stacking energy: -564.830 Base-Backbone interact. energy: -2.143 local terms energy: -603.992069 where: bonds (distance) C4'-P energy: -125.841 bonds (distance) P-C4' energy: -115.848 flat angles C4'-P-C4' energy: -129.782 flat angles P-C4'-P energy: -78.759 tors. eta vs tors. theta energy: -153.762 Dist. restrs. and SS energy: 47.692 (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: 3 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -2992.629030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2992.629030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3043.455636 (E_RNA) where: Base-Base interactions energy: -2119.047 where: short stacking energy: -891.784 Base-Backbone interact. energy: 1.729 local terms energy: -926.138563 where: bonds (distance) C4'-P energy: -149.136 bonds (distance) P-C4' energy: -163.112 flat angles C4'-P-C4' energy: -196.308 flat angles P-C4'-P energy: -135.126 tors. eta vs tors. theta energy: -282.457 Dist. restrs. and SS energy: 50.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -2859.941437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2859.941437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2903.176873 (E_RNA) where: Base-Base interactions energy: -1990.381 where: short stacking energy: -844.864 Base-Backbone interact. energy: -1.648 local terms energy: -911.147670 where: bonds (distance) C4'-P energy: -153.077 bonds (distance) P-C4' energy: -169.366 flat angles C4'-P-C4' energy: -189.589 flat angles P-C4'-P energy: -124.685 tors. eta vs tors. theta energy: -274.430 Dist. restrs. and SS energy: 43.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -2824.202923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2824.202923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2879.841456 (E_RNA) where: Base-Base interactions energy: -2023.934 where: short stacking energy: -852.990 Base-Backbone interact. energy: -1.649 local terms energy: -854.258681 where: bonds (distance) C4'-P energy: -120.065 bonds (distance) P-C4' energy: -161.801 flat angles C4'-P-C4' energy: -180.542 flat angles P-C4'-P energy: -123.971 tors. eta vs tors. theta energy: -267.880 Dist. restrs. and SS energy: 55.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -2699.837905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2699.837905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2745.292919 (E_RNA) where: Base-Base interactions energy: -1910.402 where: short stacking energy: -781.675 Base-Backbone interact. energy: 0.226 local terms energy: -835.117451 where: bonds (distance) C4'-P energy: -135.485 bonds (distance) P-C4' energy: -149.802 flat angles C4'-P-C4' energy: -180.863 flat angles P-C4'-P energy: -129.125 tors. eta vs tors. theta energy: -239.843 Dist. restrs. and SS energy: 45.455 (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: 6 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -2631.940242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2631.940242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2686.132053 (E_RNA) where: Base-Base interactions energy: -1890.523 where: short stacking energy: -776.418 Base-Backbone interact. energy: -2.530 local terms energy: -793.079407 where: bonds (distance) C4'-P energy: -148.948 bonds (distance) P-C4' energy: -133.094 flat angles C4'-P-C4' energy: -163.483 flat angles P-C4'-P energy: -111.682 tors. eta vs tors. theta energy: -235.873 Dist. restrs. and SS energy: 54.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -2439.303727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2439.303727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2484.550596 (E_RNA) where: Base-Base interactions energy: -1696.905 where: short stacking energy: -757.362 Base-Backbone interact. energy: -1.698 local terms energy: -785.948093 where: bonds (distance) C4'-P energy: -139.530 bonds (distance) P-C4' energy: -127.371 flat angles C4'-P-C4' energy: -177.196 flat angles P-C4'-P energy: -94.814 tors. eta vs tors. theta energy: -247.037 Dist. restrs. and SS energy: 45.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -2318.649762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.649762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2382.276837 (E_RNA) where: Base-Base interactions energy: -1663.969 where: short stacking energy: -704.364 Base-Backbone interact. energy: 0.185 local terms energy: -718.492875 where: bonds (distance) C4'-P energy: -126.845 bonds (distance) P-C4' energy: -132.849 flat angles C4'-P-C4' energy: -163.330 flat angles P-C4'-P energy: -94.005 tors. eta vs tors. theta energy: -201.464 Dist. restrs. and SS energy: 63.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -2145.476068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.476068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.766371 (E_RNA) where: Base-Base interactions energy: -1517.069 where: short stacking energy: -638.352 Base-Backbone interact. energy: 0.856 local terms energy: -681.553578 where: bonds (distance) C4'-P energy: -113.187 bonds (distance) P-C4' energy: -137.875 flat angles C4'-P-C4' energy: -139.340 flat angles P-C4'-P energy: -94.887 tors. eta vs tors. theta energy: -196.265 Dist. restrs. and SS energy: 52.290 (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: 9 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -2052.038893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.038893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.482649 (E_RNA) where: Base-Base interactions energy: -1463.136 where: short stacking energy: -621.291 Base-Backbone interact. energy: 3.581 local terms energy: -641.928030 where: bonds (distance) C4'-P energy: -111.091 bonds (distance) P-C4' energy: -111.422 flat angles C4'-P-C4' energy: -146.357 flat angles P-C4'-P energy: -99.375 tors. eta vs tors. theta energy: -173.683 Dist. restrs. and SS energy: 49.444 (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: 10 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -1838.441943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.441943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.053856 (E_RNA) where: Base-Base interactions energy: -1278.173 where: short stacking energy: -547.266 Base-Backbone interact. energy: -1.946 local terms energy: -622.934910 where: bonds (distance) C4'-P energy: -109.000 bonds (distance) P-C4' energy: -153.810 flat angles C4'-P-C4' energy: -139.761 flat angles P-C4'-P energy: -77.701 tors. eta vs tors. theta energy: -142.663 Dist. restrs. and SS energy: 64.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -2993.919336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2993.919336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3045.028562 (E_RNA) where: Base-Base interactions energy: -2108.136 where: short stacking energy: -872.411 Base-Backbone interact. energy: -3.886 local terms energy: -933.007302 where: bonds (distance) C4'-P energy: -155.401 bonds (distance) P-C4' energy: -167.896 flat angles C4'-P-C4' energy: -195.460 flat angles P-C4'-P energy: -137.028 tors. eta vs tors. theta energy: -277.222 Dist. restrs. and SS energy: 51.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -2889.528514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2889.528514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2935.440622 (E_RNA) where: Base-Base interactions energy: -2039.634 where: short stacking energy: -861.305 Base-Backbone interact. energy: -1.774 local terms energy: -894.032605 where: bonds (distance) C4'-P energy: -147.253 bonds (distance) P-C4' energy: -169.081 flat angles C4'-P-C4' energy: -183.997 flat angles P-C4'-P energy: -121.115 tors. eta vs tors. theta energy: -272.587 Dist. restrs. and SS energy: 45.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -2788.324106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2788.324106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2835.214729 (E_RNA) where: Base-Base interactions energy: -1968.903 where: short stacking energy: -816.360 Base-Backbone interact. energy: -1.269 local terms energy: -865.043071 where: bonds (distance) C4'-P energy: -148.797 bonds (distance) P-C4' energy: -151.745 flat angles C4'-P-C4' energy: -178.823 flat angles P-C4'-P energy: -132.476 tors. eta vs tors. theta energy: -253.202 Dist. restrs. and SS energy: 46.891 (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: 5 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -2702.342838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2702.342838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2746.416590 (E_RNA) where: Base-Base interactions energy: -1897.463 where: short stacking energy: -798.441 Base-Backbone interact. energy: -1.004 local terms energy: -847.949751 where: bonds (distance) C4'-P energy: -147.648 bonds (distance) P-C4' energy: -147.522 flat angles C4'-P-C4' energy: -178.417 flat angles P-C4'-P energy: -119.007 tors. eta vs tors. theta energy: -255.355 Dist. restrs. and SS energy: 44.074 (S_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: 271 Temperature: 1.100000 Total energy: -2663.796718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2663.796718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2712.124563 (E_RNA) where: Base-Base interactions energy: -1914.413 where: short stacking energy: -799.271 Base-Backbone interact. energy: -5.142 local terms energy: -792.569948 where: bonds (distance) C4'-P energy: -137.962 bonds (distance) P-C4' energy: -135.751 flat angles C4'-P-C4' energy: -171.519 flat angles P-C4'-P energy: -108.962 tors. eta vs tors. theta energy: -238.376 Dist. restrs. and SS energy: 48.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -2403.771739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2403.771739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2451.296448 (E_RNA) where: Base-Base interactions energy: -1686.081 where: short stacking energy: -718.759 Base-Backbone interact. energy: 0.276 local terms energy: -765.491547 where: bonds (distance) C4'-P energy: -137.597 bonds (distance) P-C4' energy: -133.304 flat angles C4'-P-C4' energy: -154.586 flat angles P-C4'-P energy: -103.740 tors. eta vs tors. theta energy: -236.266 Dist. restrs. and SS energy: 47.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -2383.983704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.983704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2440.002109 (E_RNA) where: Base-Base interactions energy: -1699.270 where: short stacking energy: -693.000 Base-Backbone interact. energy: -5.210 local terms energy: -735.522190 where: bonds (distance) C4'-P energy: -119.654 bonds (distance) P-C4' energy: -114.867 flat angles C4'-P-C4' energy: -164.312 flat angles P-C4'-P energy: -117.489 tors. eta vs tors. theta energy: -219.200 Dist. restrs. and SS energy: 56.018 (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: 7 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -2145.256290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.256290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.568178 (E_RNA) where: Base-Base interactions energy: -1471.808 where: short stacking energy: -599.275 Base-Backbone interact. energy: -2.979 local terms energy: -720.781709 where: bonds (distance) C4'-P energy: -122.604 bonds (distance) P-C4' energy: -143.493 flat angles C4'-P-C4' energy: -149.375 flat angles P-C4'-P energy: -118.959 tors. eta vs tors. theta energy: -186.350 Dist. restrs. and SS energy: 50.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -2082.706673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.706673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.555703 (E_RNA) where: Base-Base interactions energy: -1470.343 where: short stacking energy: -607.775 Base-Backbone interact. energy: 3.780 local terms energy: -665.993276 where: bonds (distance) C4'-P energy: -129.759 bonds (distance) P-C4' energy: -119.864 flat angles C4'-P-C4' energy: -144.489 flat angles P-C4'-P energy: -87.700 tors. eta vs tors. theta energy: -184.181 Dist. restrs. and SS energy: 49.849 (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: 10 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -1837.975990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.975990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.851949 (E_RNA) where: Base-Base interactions energy: -1301.680 where: short stacking energy: -531.443 Base-Backbone interact. energy: -2.629 local terms energy: -578.542439 where: bonds (distance) C4'-P energy: -116.670 bonds (distance) P-C4' energy: -111.322 flat angles C4'-P-C4' energy: -120.908 flat angles P-C4'-P energy: -90.027 tors. eta vs tors. theta energy: -139.615 Dist. restrs. and SS energy: 44.876 (S_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: 272 Temperature: 0.900000 Total energy: -2975.561567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2975.561567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3023.916239 (E_RNA) where: Base-Base interactions energy: -2086.174 where: short stacking energy: -890.884 Base-Backbone interact. energy: -1.687 local terms energy: -936.054999 where: bonds (distance) C4'-P energy: -172.191 bonds (distance) P-C4' energy: -156.522 flat angles C4'-P-C4' energy: -195.633 flat angles P-C4'-P energy: -134.064 tors. eta vs tors. theta energy: -277.645 Dist. restrs. and SS energy: 48.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -2878.313938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2878.313938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2923.169747 (E_RNA) where: Base-Base interactions energy: -2046.023 where: short stacking energy: -847.160 Base-Backbone interact. energy: -4.155 local terms energy: -872.991652 where: bonds (distance) C4'-P energy: -147.143 bonds (distance) P-C4' energy: -155.646 flat angles C4'-P-C4' energy: -187.135 flat angles P-C4'-P energy: -123.003 tors. eta vs tors. theta energy: -260.064 Dist. restrs. and SS energy: 44.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -2813.413853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2813.413853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2858.519902 (E_RNA) where: Base-Base interactions energy: -1967.064 where: short stacking energy: -858.621 Base-Backbone interact. energy: -4.293 local terms energy: -887.163140 where: bonds (distance) C4'-P energy: -146.280 bonds (distance) P-C4' energy: -161.615 flat angles C4'-P-C4' energy: -188.012 flat angles P-C4'-P energy: -119.886 tors. eta vs tors. theta energy: -271.370 Dist. restrs. and SS energy: 45.106 (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: 5 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -2717.356568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2717.356568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2764.923678 (E_RNA) where: Base-Base interactions energy: -1923.544 where: short stacking energy: -798.808 Base-Backbone interact. energy: -0.706 local terms energy: -840.672902 where: bonds (distance) C4'-P energy: -142.392 bonds (distance) P-C4' energy: -143.718 flat angles C4'-P-C4' energy: -186.784 flat angles P-C4'-P energy: -116.170 tors. eta vs tors. theta energy: -251.609 Dist. restrs. and SS energy: 47.567 (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: 6 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -2646.349624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2646.349624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2694.572915 (E_RNA) where: Base-Base interactions energy: -1904.680 where: short stacking energy: -774.162 Base-Backbone interact. energy: 1.573 local terms energy: -791.466370 where: bonds (distance) C4'-P energy: -144.169 bonds (distance) P-C4' energy: -132.599 flat angles C4'-P-C4' energy: -161.659 flat angles P-C4'-P energy: -106.536 tors. eta vs tors. theta energy: -246.504 Dist. restrs. and SS energy: 48.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -2419.544147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2419.544147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2466.580099 (E_RNA) where: Base-Base interactions energy: -1690.980 where: short stacking energy: -704.652 Base-Backbone interact. energy: -0.157 local terms energy: -775.443974 where: bonds (distance) C4'-P energy: -140.430 bonds (distance) P-C4' energy: -154.588 flat angles C4'-P-C4' energy: -154.808 flat angles P-C4'-P energy: -104.449 tors. eta vs tors. theta energy: -221.169 Dist. restrs. and SS energy: 47.036 (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: 4 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -2400.250119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2400.250119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2461.608260 (E_RNA) where: Base-Base interactions energy: -1696.531 where: short stacking energy: -703.944 Base-Backbone interact. energy: -0.815 local terms energy: -764.262277 where: bonds (distance) C4'-P energy: -142.361 bonds (distance) P-C4' energy: -159.107 flat angles C4'-P-C4' energy: -138.076 flat angles P-C4'-P energy: -107.812 tors. eta vs tors. theta energy: -216.906 Dist. restrs. and SS energy: 61.358 (S_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: 272 Temperature: 1.250000 Total energy: -2173.014105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.014105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.399880 (E_RNA) where: Base-Base interactions energy: -1511.705 where: short stacking energy: -625.098 Base-Backbone interact. energy: -2.861 local terms energy: -722.833401 where: bonds (distance) C4'-P energy: -133.130 bonds (distance) P-C4' energy: -141.410 flat angles C4'-P-C4' energy: -162.189 flat angles P-C4'-P energy: -102.204 tors. eta vs tors. theta energy: -183.900 Dist. restrs. and SS energy: 64.386 (S_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: 272 Temperature: 1.300000 Total energy: -2125.625984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.625984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.578290 (E_RNA) where: Base-Base interactions energy: -1535.653 where: short stacking energy: -615.590 Base-Backbone interact. energy: 4.979 local terms energy: -641.904152 where: bonds (distance) C4'-P energy: -99.585 bonds (distance) P-C4' energy: -118.624 flat angles C4'-P-C4' energy: -142.300 flat angles P-C4'-P energy: -100.554 tors. eta vs tors. theta energy: -180.841 Dist. restrs. and SS energy: 46.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -1941.519715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.519715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.695616 (E_RNA) where: Base-Base interactions energy: -1355.370 where: short stacking energy: -567.074 Base-Backbone interact. energy: -0.545 local terms energy: -635.780039 where: bonds (distance) C4'-P energy: -128.775 bonds (distance) P-C4' energy: -144.125 flat angles C4'-P-C4' energy: -112.797 flat angles P-C4'-P energy: -91.129 tors. eta vs tors. theta energy: -158.955 Dist. restrs. and SS energy: 50.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -2976.825511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2976.825511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3028.151596 (E_RNA) where: Base-Base interactions energy: -2107.781 where: short stacking energy: -861.145 Base-Backbone interact. energy: -2.415 local terms energy: -917.955394 where: bonds (distance) C4'-P energy: -163.249 bonds (distance) P-C4' energy: -160.400 flat angles C4'-P-C4' energy: -189.849 flat angles P-C4'-P energy: -131.470 tors. eta vs tors. theta energy: -272.987 Dist. restrs. and SS energy: 51.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -2878.806145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2878.806145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2923.261650 (E_RNA) where: Base-Base interactions energy: -2039.235 where: short stacking energy: -852.635 Base-Backbone interact. energy: -0.880 local terms energy: -883.146663 where: bonds (distance) C4'-P energy: -143.704 bonds (distance) P-C4' energy: -166.091 flat angles C4'-P-C4' energy: -192.532 flat angles P-C4'-P energy: -114.563 tors. eta vs tors. theta energy: -266.257 Dist. restrs. and SS energy: 44.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -2819.413471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2819.413471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2866.676331 (E_RNA) where: Base-Base interactions energy: -1995.907 where: short stacking energy: -837.791 Base-Backbone interact. energy: -0.933 local terms energy: -869.835784 where: bonds (distance) C4'-P energy: -154.414 bonds (distance) P-C4' energy: -152.310 flat angles C4'-P-C4' energy: -182.092 flat angles P-C4'-P energy: -116.395 tors. eta vs tors. theta energy: -264.625 Dist. restrs. and SS energy: 47.263 (S_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: 273 Temperature: 1.050000 Total energy: -2731.503809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2731.503809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2780.277654 (E_RNA) where: Base-Base interactions energy: -1939.749 where: short stacking energy: -796.143 Base-Backbone interact. energy: -3.250 local terms energy: -837.278573 where: bonds (distance) C4'-P energy: -140.247 bonds (distance) P-C4' energy: -147.611 flat angles C4'-P-C4' energy: -183.748 flat angles P-C4'-P energy: -114.029 tors. eta vs tors. theta energy: -251.644 Dist. restrs. and SS energy: 48.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -2649.849428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2649.849428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2697.890747 (E_RNA) where: Base-Base interactions energy: -1897.580 where: short stacking energy: -795.524 Base-Backbone interact. energy: -0.778 local terms energy: -799.532829 where: bonds (distance) C4'-P energy: -140.157 bonds (distance) P-C4' energy: -130.858 flat angles C4'-P-C4' energy: -168.806 flat angles P-C4'-P energy: -104.067 tors. eta vs tors. theta energy: -255.645 Dist. restrs. and SS energy: 48.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -2391.749023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2391.749023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2435.498662 (E_RNA) where: Base-Base interactions energy: -1674.127 where: short stacking energy: -698.699 Base-Backbone interact. energy: -0.552 local terms energy: -760.819820 where: bonds (distance) C4'-P energy: -138.443 bonds (distance) P-C4' energy: -130.812 flat angles C4'-P-C4' energy: -172.876 flat angles P-C4'-P energy: -109.257 tors. eta vs tors. theta energy: -209.432 Dist. restrs. and SS energy: 43.750 (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: 4 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -2393.843588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2393.843588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2444.280878 (E_RNA) where: Base-Base interactions energy: -1685.102 where: short stacking energy: -708.636 Base-Backbone interact. energy: -2.465 local terms energy: -756.714028 where: bonds (distance) C4'-P energy: -132.375 bonds (distance) P-C4' energy: -140.665 flat angles C4'-P-C4' energy: -162.634 flat angles P-C4'-P energy: -108.482 tors. eta vs tors. theta energy: -212.558 Dist. restrs. and SS energy: 50.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -2146.655415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.655415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.628128 (E_RNA) where: Base-Base interactions energy: -1524.930 where: short stacking energy: -646.036 Base-Backbone interact. energy: -2.132 local terms energy: -669.566506 where: bonds (distance) C4'-P energy: -128.962 bonds (distance) P-C4' energy: -111.199 flat angles C4'-P-C4' energy: -150.231 flat angles P-C4'-P energy: -77.636 tors. eta vs tors. theta energy: -201.538 Dist. restrs. and SS energy: 49.973 (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: 9 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -2156.963552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.963552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.451091 (E_RNA) where: Base-Base interactions energy: -1565.095 where: short stacking energy: -658.361 Base-Backbone interact. energy: 4.681 local terms energy: -644.037643 where: bonds (distance) C4'-P energy: -108.817 bonds (distance) P-C4' energy: -115.950 flat angles C4'-P-C4' energy: -134.180 flat angles P-C4'-P energy: -89.333 tors. eta vs tors. theta energy: -195.758 Dist. restrs. and SS energy: 47.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -1919.299769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.299769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.668149 (E_RNA) where: Base-Base interactions energy: -1360.069 where: short stacking energy: -576.239 Base-Backbone interact. energy: -0.132 local terms energy: -619.467787 where: bonds (distance) C4'-P energy: -101.468 bonds (distance) P-C4' energy: -138.972 flat angles C4'-P-C4' energy: -135.162 flat angles P-C4'-P energy: -87.031 tors. eta vs tors. theta energy: -156.834 Dist. restrs. and SS energy: 60.368 (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: 3 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -3010.543711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3010.543711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3059.763256 (E_RNA) where: Base-Base interactions energy: -2135.917 where: short stacking energy: -891.052 Base-Backbone interact. energy: -1.016 local terms energy: -922.830689 where: bonds (distance) C4'-P energy: -171.095 bonds (distance) P-C4' energy: -147.401 flat angles C4'-P-C4' energy: -192.111 flat angles P-C4'-P energy: -141.336 tors. eta vs tors. theta energy: -270.888 Dist. restrs. and SS energy: 49.220 (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: 1 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -2871.600116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2871.600116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2913.453404 (E_RNA) where: Base-Base interactions energy: -2032.257 where: short stacking energy: -855.966 Base-Backbone interact. energy: -2.718 local terms energy: -878.479185 where: bonds (distance) C4'-P energy: -153.857 bonds (distance) P-C4' energy: -154.808 flat angles C4'-P-C4' energy: -184.974 flat angles P-C4'-P energy: -125.017 tors. eta vs tors. theta energy: -259.824 Dist. restrs. and SS energy: 41.853 (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: 274 Temperature: 1.000000 Total energy: -2794.982070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2794.982070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2841.002959 (E_RNA) where: Base-Base interactions energy: -1972.861 where: short stacking energy: -831.898 Base-Backbone interact. energy: -1.769 local terms energy: -866.372504 where: bonds (distance) C4'-P energy: -142.576 bonds (distance) P-C4' energy: -142.747 flat angles C4'-P-C4' energy: -187.144 flat angles P-C4'-P energy: -128.880 tors. eta vs tors. theta energy: -265.027 Dist. restrs. and SS energy: 46.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -2702.071394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2702.071394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2749.308050 (E_RNA) where: Base-Base interactions energy: -1931.346 where: short stacking energy: -784.874 Base-Backbone interact. energy: 0.561 local terms energy: -818.522717 where: bonds (distance) C4'-P energy: -132.083 bonds (distance) P-C4' energy: -146.312 flat angles C4'-P-C4' energy: -166.538 flat angles P-C4'-P energy: -129.993 tors. eta vs tors. theta energy: -243.597 Dist. restrs. and SS energy: 47.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -2581.209824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2581.209824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2639.510946 (E_RNA) where: Base-Base interactions energy: -1805.208 where: short stacking energy: -755.764 Base-Backbone interact. energy: -3.011 local terms energy: -831.291791 where: bonds (distance) C4'-P energy: -142.168 bonds (distance) P-C4' energy: -150.445 flat angles C4'-P-C4' energy: -176.997 flat angles P-C4'-P energy: -120.727 tors. eta vs tors. theta energy: -240.954 Dist. restrs. and SS energy: 58.301 (S_DIST_RNA) chem. 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: -2446.035976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2446.035976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2498.925559 (E_RNA) where: Base-Base interactions energy: -1673.652 where: short stacking energy: -719.283 Base-Backbone interact. energy: -2.845 local terms energy: -822.428845 where: bonds (distance) C4'-P energy: -164.478 bonds (distance) P-C4' energy: -157.444 flat angles C4'-P-C4' energy: -161.411 flat angles P-C4'-P energy: -102.370 tors. eta vs tors. theta energy: -236.726 Dist. restrs. and SS energy: 52.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -2378.105298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2378.105298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2434.539855 (E_RNA) where: Base-Base interactions energy: -1681.576 where: short stacking energy: -699.949 Base-Backbone interact. energy: 3.658 local terms energy: -756.621107 where: bonds (distance) C4'-P energy: -139.809 bonds (distance) P-C4' energy: -146.984 flat angles C4'-P-C4' energy: -153.775 flat angles P-C4'-P energy: -102.739 tors. eta vs tors. theta energy: -213.315 Dist. restrs. and SS energy: 56.435 (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: 7 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -2133.787400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.787400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.100157 (E_RNA) where: Base-Base interactions energy: -1500.517 where: short stacking energy: -660.446 Base-Backbone interact. energy: -5.818 local terms energy: -690.765247 where: bonds (distance) C4'-P energy: -132.775 bonds (distance) P-C4' energy: -126.153 flat angles C4'-P-C4' energy: -167.452 flat angles P-C4'-P energy: -80.920 tors. eta vs tors. theta energy: -183.466 Dist. restrs. and SS energy: 63.313 (S_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: 274 Temperature: 1.300000 Total energy: -2079.693802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.693802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.960659 (E_RNA) where: Base-Base interactions energy: -1484.871 where: short stacking energy: -653.215 Base-Backbone interact. energy: 2.395 local terms energy: -661.484945 where: bonds (distance) C4'-P energy: -111.177 bonds (distance) P-C4' energy: -131.841 flat angles C4'-P-C4' energy: -146.413 flat angles P-C4'-P energy: -101.261 tors. eta vs tors. theta energy: -170.794 Dist. restrs. and SS energy: 64.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -1929.358567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.358567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.324551 (E_RNA) where: Base-Base interactions energy: -1360.317 where: short stacking energy: -551.601 Base-Backbone interact. energy: -2.613 local terms energy: -622.394891 where: bonds (distance) C4'-P energy: -113.971 bonds (distance) P-C4' energy: -137.239 flat angles C4'-P-C4' energy: -135.303 flat angles P-C4'-P energy: -80.741 tors. eta vs tors. theta energy: -155.141 Dist. restrs. and SS energy: 55.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -3005.384881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3005.384881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3056.998912 (E_RNA) where: Base-Base interactions energy: -2127.171 where: short stacking energy: -892.589 Base-Backbone interact. energy: -0.564 local terms energy: -929.263773 where: bonds (distance) C4'-P energy: -163.996 bonds (distance) P-C4' energy: -168.837 flat angles C4'-P-C4' energy: -191.117 flat angles P-C4'-P energy: -126.062 tors. eta vs tors. theta energy: -279.251 Dist. restrs. and SS energy: 51.614 (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: 1 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -2917.687816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2917.687816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2961.149548 (E_RNA) where: Base-Base interactions energy: -2063.428 where: short stacking energy: -864.128 Base-Backbone interact. energy: 3.250 local terms energy: -900.972239 where: bonds (distance) C4'-P energy: -156.091 bonds (distance) P-C4' energy: -148.770 flat angles C4'-P-C4' energy: -189.488 flat angles P-C4'-P energy: -133.615 tors. eta vs tors. theta energy: -273.007 Dist. restrs. and SS energy: 43.462 (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: 8 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -2791.002561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2791.002561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2839.670309 (E_RNA) where: Base-Base interactions energy: -1960.942 where: short stacking energy: -809.827 Base-Backbone interact. energy: -5.717 local terms energy: -873.011453 where: bonds (distance) C4'-P energy: -146.272 bonds (distance) P-C4' energy: -155.729 flat angles C4'-P-C4' energy: -180.112 flat angles P-C4'-P energy: -128.634 tors. eta vs tors. theta energy: -262.265 Dist. restrs. and SS energy: 48.668 (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: 5 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -2691.954232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2691.954232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2739.789178 (E_RNA) where: Base-Base interactions energy: -1903.625 where: short stacking energy: -796.910 Base-Backbone interact. energy: -0.395 local terms energy: -835.769370 where: bonds (distance) C4'-P energy: -135.670 bonds (distance) P-C4' energy: -158.886 flat angles C4'-P-C4' energy: -159.944 flat angles P-C4'-P energy: -121.054 tors. eta vs tors. theta energy: -260.215 Dist. restrs. and SS energy: 47.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -2562.310075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2562.310075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2607.758561 (E_RNA) where: Base-Base interactions energy: -1818.396 where: short stacking energy: -750.184 Base-Backbone interact. energy: 2.020 local terms energy: -791.382912 where: bonds (distance) C4'-P energy: -124.662 bonds (distance) P-C4' energy: -151.983 flat angles C4'-P-C4' energy: -168.610 flat angles P-C4'-P energy: -108.474 tors. eta vs tors. theta energy: -237.656 Dist. restrs. and SS energy: 45.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -2438.765169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2438.765169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2486.808817 (E_RNA) where: Base-Base interactions energy: -1721.440 where: short stacking energy: -705.576 Base-Backbone interact. energy: 0.320 local terms energy: -765.688455 where: bonds (distance) C4'-P energy: -142.265 bonds (distance) P-C4' energy: -117.974 flat angles C4'-P-C4' energy: -162.975 flat angles P-C4'-P energy: -124.387 tors. eta vs tors. theta energy: -218.087 Dist. restrs. and SS energy: 48.044 (S_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: 275 Temperature: 1.200000 Total energy: -2330.243621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2330.243621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2383.706940 (E_RNA) where: Base-Base interactions energy: -1654.528 where: short stacking energy: -680.424 Base-Backbone interact. energy: -2.426 local terms energy: -726.753531 where: bonds (distance) C4'-P energy: -120.348 bonds (distance) P-C4' energy: -158.653 flat angles C4'-P-C4' energy: -146.043 flat angles P-C4'-P energy: -96.927 tors. eta vs tors. theta energy: -204.782 Dist. restrs. and SS energy: 53.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -2143.190111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.190111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.053369 (E_RNA) where: Base-Base interactions energy: -1495.829 where: short stacking energy: -633.915 Base-Backbone interact. energy: -3.660 local terms energy: -694.564197 where: bonds (distance) C4'-P energy: -122.428 bonds (distance) P-C4' energy: -142.359 flat angles C4'-P-C4' energy: -148.857 flat angles P-C4'-P energy: -84.407 tors. eta vs tors. theta energy: -196.514 Dist. restrs. and SS energy: 50.863 (S_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: 275 Temperature: 1.300000 Total energy: -2029.182780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.182780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.009199 (E_RNA) where: Base-Base interactions energy: -1444.081 where: short stacking energy: -605.369 Base-Backbone interact. energy: 2.436 local terms energy: -639.363676 where: bonds (distance) C4'-P energy: -128.217 bonds (distance) P-C4' energy: -118.623 flat angles C4'-P-C4' energy: -153.470 flat angles P-C4'-P energy: -67.969 tors. eta vs tors. theta energy: -171.085 Dist. restrs. and SS energy: 51.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -1919.211928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.211928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.937480 (E_RNA) where: Base-Base interactions energy: -1384.458 where: short stacking energy: -542.674 Base-Backbone interact. energy: -4.160 local terms energy: -590.319916 where: bonds (distance) C4'-P energy: -122.573 bonds (distance) P-C4' energy: -111.581 flat angles C4'-P-C4' energy: -132.983 flat angles P-C4'-P energy: -71.243 tors. eta vs tors. theta energy: -151.940 Dist. restrs. and SS energy: 59.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -2998.199488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2998.199488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3049.314354 (E_RNA) where: Base-Base interactions energy: -2127.016 where: short stacking energy: -890.125 Base-Backbone interact. energy: -1.635 local terms energy: -920.663086 where: bonds (distance) C4'-P energy: -144.096 bonds (distance) P-C4' energy: -157.358 flat angles C4'-P-C4' energy: -195.627 flat angles P-C4'-P energy: -142.210 tors. eta vs tors. theta energy: -281.373 Dist. restrs. and SS energy: 51.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -2866.850908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2866.850908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2911.716681 (E_RNA) where: Base-Base interactions energy: -2029.732 where: short stacking energy: -845.534 Base-Backbone interact. energy: -4.095 local terms energy: -877.890276 where: bonds (distance) C4'-P energy: -139.528 bonds (distance) P-C4' energy: -144.914 flat angles C4'-P-C4' energy: -180.866 flat angles P-C4'-P energy: -151.166 tors. eta vs tors. theta energy: -261.415 Dist. restrs. and SS energy: 44.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -2780.021665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2780.021665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2831.334417 (E_RNA) where: Base-Base interactions energy: -1948.634 where: short stacking energy: -832.939 Base-Backbone interact. energy: -3.732 local terms energy: -878.969159 where: bonds (distance) C4'-P energy: -146.145 bonds (distance) P-C4' energy: -146.057 flat angles C4'-P-C4' energy: -184.621 flat angles P-C4'-P energy: -133.994 tors. eta vs tors. theta energy: -268.152 Dist. restrs. and SS energy: 51.313 (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: 276 Temperature: 1.050000 Total energy: -2694.720282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2694.720282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2743.695568 (E_RNA) where: Base-Base interactions energy: -1926.056 where: short stacking energy: -832.389 Base-Backbone interact. energy: 2.663 local terms energy: -820.302001 where: bonds (distance) C4'-P energy: -134.487 bonds (distance) P-C4' energy: -132.084 flat angles C4'-P-C4' energy: -171.567 flat angles P-C4'-P energy: -127.142 tors. eta vs tors. theta energy: -255.022 Dist. restrs. and SS energy: 48.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -2590.060111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2590.060111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2638.088019 (E_RNA) where: Base-Base interactions energy: -1846.953 where: short stacking energy: -764.161 Base-Backbone interact. energy: -2.205 local terms energy: -788.929932 where: bonds (distance) C4'-P energy: -128.390 bonds (distance) P-C4' energy: -145.374 flat angles C4'-P-C4' energy: -174.431 flat angles P-C4'-P energy: -110.596 tors. eta vs tors. theta energy: -230.138 Dist. restrs. and SS energy: 48.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -2412.549211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2412.549211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2457.680223 (E_RNA) where: Base-Base interactions energy: -1710.906 where: short stacking energy: -740.196 Base-Backbone interact. energy: -3.801 local terms energy: -742.973214 where: bonds (distance) C4'-P energy: -119.415 bonds (distance) P-C4' energy: -149.906 flat angles C4'-P-C4' energy: -153.365 flat angles P-C4'-P energy: -102.466 tors. eta vs tors. theta energy: -217.823 Dist. restrs. and SS energy: 45.131 (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: 4 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -2299.578823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.578823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2354.589015 (E_RNA) where: Base-Base interactions energy: -1630.952 where: short stacking energy: -667.641 Base-Backbone interact. energy: -1.488 local terms energy: -722.149209 where: bonds (distance) C4'-P energy: -136.800 bonds (distance) P-C4' energy: -125.588 flat angles C4'-P-C4' energy: -160.498 flat angles P-C4'-P energy: -97.880 tors. eta vs tors. theta energy: -201.384 Dist. restrs. and SS energy: 55.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -2118.083936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.083936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.348998 (E_RNA) where: Base-Base interactions energy: -1481.469 where: short stacking energy: -623.551 Base-Backbone interact. energy: -6.212 local terms energy: -685.668048 where: bonds (distance) C4'-P energy: -132.532 bonds (distance) P-C4' energy: -129.483 flat angles C4'-P-C4' energy: -145.581 flat angles P-C4'-P energy: -92.065 tors. eta vs tors. theta energy: -186.008 Dist. restrs. and SS energy: 55.265 (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: 9 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -2067.428059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.428059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.444821 (E_RNA) where: Base-Base interactions energy: -1478.551 where: short stacking energy: -642.227 Base-Backbone interact. energy: 1.045 local terms energy: -644.938717 where: bonds (distance) C4'-P energy: -120.073 bonds (distance) P-C4' energy: -127.044 flat angles C4'-P-C4' energy: -148.544 flat angles P-C4'-P energy: -74.910 tors. eta vs tors. theta energy: -174.367 Dist. restrs. and SS energy: 55.017 (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: 10 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -1894.184913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.184913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.878655 (E_RNA) where: Base-Base interactions energy: -1346.497 where: short stacking energy: -563.472 Base-Backbone interact. energy: 1.431 local terms energy: -618.812338 where: bonds (distance) C4'-P energy: -131.838 bonds (distance) P-C4' energy: -113.830 flat angles C4'-P-C4' energy: -131.083 flat angles P-C4'-P energy: -93.928 tors. eta vs tors. theta energy: -148.133 Dist. restrs. and SS energy: 69.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -2995.395087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2995.395087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3048.187926 (E_RNA) where: Base-Base interactions energy: -2159.469 where: short stacking energy: -894.000 Base-Backbone interact. energy: -1.018 local terms energy: -887.700752 where: bonds (distance) C4'-P energy: -141.156 bonds (distance) P-C4' energy: -155.736 flat angles C4'-P-C4' energy: -189.247 flat angles P-C4'-P energy: -126.531 tors. eta vs tors. theta energy: -275.031 Dist. restrs. and SS energy: 52.793 (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: 277 Temperature: 0.950000 Total energy: -2890.273982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2890.273982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2939.804366 (E_RNA) where: Base-Base interactions energy: -2063.703 where: short stacking energy: -858.396 Base-Backbone interact. energy: -1.409 local terms energy: -874.692408 where: bonds (distance) C4'-P energy: -137.529 bonds (distance) P-C4' energy: -148.821 flat angles C4'-P-C4' energy: -187.088 flat angles P-C4'-P energy: -131.551 tors. eta vs tors. theta energy: -269.703 Dist. restrs. and SS energy: 49.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -2769.312368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2769.312368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2819.962485 (E_RNA) where: Base-Base interactions energy: -1945.976 where: short stacking energy: -804.788 Base-Backbone interact. energy: -2.992 local terms energy: -870.995035 where: bonds (distance) C4'-P energy: -146.341 bonds (distance) P-C4' energy: -155.152 flat angles C4'-P-C4' energy: -184.591 flat angles P-C4'-P energy: -121.984 tors. eta vs tors. theta energy: -262.927 Dist. restrs. and SS energy: 50.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -2676.349858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2676.349858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2721.838359 (E_RNA) where: Base-Base interactions energy: -1915.235 where: short stacking energy: -827.010 Base-Backbone interact. energy: -2.361 local terms energy: -804.242883 where: bonds (distance) C4'-P energy: -128.662 bonds (distance) P-C4' energy: -145.470 flat angles C4'-P-C4' energy: -173.834 flat angles P-C4'-P energy: -115.430 tors. eta vs tors. theta energy: -240.847 Dist. restrs. and SS energy: 45.489 (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: 277 Temperature: 1.100000 Total energy: -2605.777627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2605.777627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2647.058727 (E_RNA) where: Base-Base interactions energy: -1825.379 where: short stacking energy: -741.558 Base-Backbone interact. energy: 0.661 local terms energy: -822.341078 where: bonds (distance) C4'-P energy: -147.932 bonds (distance) P-C4' energy: -155.367 flat angles C4'-P-C4' energy: -184.756 flat angles P-C4'-P energy: -110.078 tors. eta vs tors. theta energy: -224.208 Dist. restrs. and SS energy: 41.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -2413.954118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.954118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2465.022965 (E_RNA) where: Base-Base interactions energy: -1712.384 where: short stacking energy: -737.652 Base-Backbone interact. energy: -1.728 local terms energy: -750.910775 where: bonds (distance) C4'-P energy: -146.601 bonds (distance) P-C4' energy: -106.485 flat angles C4'-P-C4' energy: -164.492 flat angles P-C4'-P energy: -110.628 tors. eta vs tors. theta energy: -222.705 Dist. restrs. and SS energy: 51.069 (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: 4 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -2321.296344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.296344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2378.884739 (E_RNA) where: Base-Base interactions energy: -1639.239 where: short stacking energy: -683.672 Base-Backbone interact. energy: 2.923 local terms energy: -742.569043 where: bonds (distance) C4'-P energy: -139.128 bonds (distance) P-C4' energy: -129.480 flat angles C4'-P-C4' energy: -152.709 flat angles P-C4'-P energy: -112.248 tors. eta vs tors. theta energy: -209.004 Dist. restrs. and SS energy: 57.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -2183.462731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.462731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.349462 (E_RNA) where: Base-Base interactions energy: -1555.974 where: short stacking energy: -654.169 Base-Backbone interact. energy: -3.004 local terms energy: -680.372248 where: bonds (distance) C4'-P energy: -118.490 bonds (distance) P-C4' energy: -126.291 flat angles C4'-P-C4' energy: -155.697 flat angles P-C4'-P energy: -95.086 tors. eta vs tors. theta energy: -184.808 Dist. restrs. and SS energy: 55.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -2074.822429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.822429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.767390 (E_RNA) where: Base-Base interactions energy: -1521.548 where: short stacking energy: -627.729 Base-Backbone interact. energy: 5.164 local terms energy: -604.382798 where: bonds (distance) C4'-P energy: -96.237 bonds (distance) P-C4' energy: -101.433 flat angles C4'-P-C4' energy: -138.872 flat angles P-C4'-P energy: -89.003 tors. eta vs tors. theta energy: -178.837 Dist. restrs. and SS energy: 45.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -1836.656839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.656839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.094708 (E_RNA) where: Base-Base interactions energy: -1251.548 where: short stacking energy: -542.696 Base-Backbone interact. energy: -2.935 local terms energy: -631.611324 where: bonds (distance) C4'-P energy: -119.626 bonds (distance) P-C4' energy: -135.970 flat angles C4'-P-C4' energy: -132.821 flat angles P-C4'-P energy: -82.722 tors. eta vs tors. theta energy: -160.472 Dist. restrs. and SS energy: 49.438 (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: 278 Temperature: 0.900000 Total energy: -2982.411819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2982.411819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3034.159856 (E_RNA) where: Base-Base interactions energy: -2104.371 where: short stacking energy: -863.846 Base-Backbone interact. energy: -5.335 local terms energy: -924.454115 where: bonds (distance) C4'-P energy: -179.384 bonds (distance) P-C4' energy: -160.611 flat angles C4'-P-C4' energy: -191.181 flat angles P-C4'-P energy: -125.354 tors. eta vs tors. theta energy: -267.924 Dist. restrs. and SS energy: 51.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -2872.273448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2872.273448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2918.126151 (E_RNA) where: Base-Base interactions energy: -2027.175 where: short stacking energy: -858.666 Base-Backbone interact. energy: -0.586 local terms energy: -890.364668 where: bonds (distance) C4'-P energy: -153.389 bonds (distance) P-C4' energy: -158.809 flat angles C4'-P-C4' energy: -182.570 flat angles P-C4'-P energy: -123.529 tors. eta vs tors. theta energy: -272.068 Dist. restrs. and SS energy: 45.853 (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: 278 Temperature: 1.000000 Total energy: -2789.323647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2789.323647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2835.790958 (E_RNA) where: Base-Base interactions energy: -1939.104 where: short stacking energy: -832.557 Base-Backbone interact. energy: -3.115 local terms energy: -893.572399 where: bonds (distance) C4'-P energy: -164.069 bonds (distance) P-C4' energy: -153.632 flat angles C4'-P-C4' energy: -189.141 flat angles P-C4'-P energy: -131.897 tors. eta vs tors. theta energy: -254.834 Dist. restrs. and SS energy: 46.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -2696.285367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2696.285367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2743.455061 (E_RNA) where: Base-Base interactions energy: -1889.855 where: short stacking energy: -791.124 Base-Backbone interact. energy: -2.883 local terms energy: -850.717152 where: bonds (distance) C4'-P energy: -139.414 bonds (distance) P-C4' energy: -138.364 flat angles C4'-P-C4' energy: -186.073 flat angles P-C4'-P energy: -130.446 tors. eta vs tors. theta energy: -256.420 Dist. restrs. and SS energy: 47.170 (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: 6 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -2677.838702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2677.838702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2723.878233 (E_RNA) where: Base-Base interactions energy: -1882.101 where: short stacking energy: -792.972 Base-Backbone interact. energy: -3.694 local terms energy: -838.083346 where: bonds (distance) C4'-P energy: -169.318 bonds (distance) P-C4' energy: -137.487 flat angles C4'-P-C4' energy: -168.727 flat angles P-C4'-P energy: -119.218 tors. eta vs tors. theta energy: -243.334 Dist. restrs. and SS energy: 46.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -2437.123212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2437.123212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2480.481758 (E_RNA) where: Base-Base interactions energy: -1717.386 where: short stacking energy: -743.377 Base-Backbone interact. energy: -1.007 local terms energy: -762.088652 where: bonds (distance) C4'-P energy: -130.825 bonds (distance) P-C4' energy: -138.840 flat angles C4'-P-C4' energy: -158.611 flat angles P-C4'-P energy: -106.576 tors. eta vs tors. theta energy: -227.236 Dist. restrs. and SS energy: 43.359 (S_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: 278 Temperature: 1.200000 Total energy: -2361.101847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2361.101847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2412.694971 (E_RNA) where: Base-Base interactions energy: -1687.365 where: short stacking energy: -693.273 Base-Backbone interact. energy: 0.096 local terms energy: -725.425769 where: bonds (distance) C4'-P energy: -114.061 bonds (distance) P-C4' energy: -132.795 flat angles C4'-P-C4' energy: -150.177 flat angles P-C4'-P energy: -112.161 tors. eta vs tors. theta energy: -216.232 Dist. restrs. and SS energy: 51.593 (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: 7 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -2160.050993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.050993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.444813 (E_RNA) where: Base-Base interactions energy: -1519.229 where: short stacking energy: -654.742 Base-Backbone interact. energy: -1.760 local terms energy: -695.455426 where: bonds (distance) C4'-P energy: -132.365 bonds (distance) P-C4' energy: -124.242 flat angles C4'-P-C4' energy: -141.096 flat angles P-C4'-P energy: -104.941 tors. eta vs tors. theta energy: -192.812 Dist. restrs. and SS energy: 56.394 (S_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: 278 Temperature: 1.300000 Total energy: -2102.149179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.149179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.687451 (E_RNA) where: Base-Base interactions energy: -1457.579 where: short stacking energy: -608.458 Base-Backbone interact. energy: -3.767 local terms energy: -696.341713 where: bonds (distance) C4'-P energy: -144.864 bonds (distance) P-C4' energy: -139.413 flat angles C4'-P-C4' energy: -147.584 flat angles P-C4'-P energy: -79.642 tors. eta vs tors. theta energy: -184.838 Dist. restrs. and SS energy: 55.538 (S_DIST_RNA) chem. 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: -1908.829228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.829228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.441146 (E_RNA) where: Base-Base interactions energy: -1356.899 where: short stacking energy: -562.695 Base-Backbone interact. energy: -2.320 local terms energy: -605.221419 where: bonds (distance) C4'-P energy: -103.500 bonds (distance) P-C4' energy: -126.003 flat angles C4'-P-C4' energy: -146.911 flat angles P-C4'-P energy: -75.849 tors. eta vs tors. theta energy: -152.959 Dist. restrs. and SS energy: 55.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -2956.811092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2956.811092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3008.105131 (E_RNA) where: Base-Base interactions energy: -2087.108 where: short stacking energy: -863.694 Base-Backbone interact. energy: -2.295 local terms energy: -918.702122 where: bonds (distance) C4'-P energy: -158.929 bonds (distance) P-C4' energy: -161.536 flat angles C4'-P-C4' energy: -185.902 flat angles P-C4'-P energy: -130.128 tors. eta vs tors. theta energy: -282.207 Dist. restrs. and SS energy: 51.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -2880.366379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2880.366379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2924.291909 (E_RNA) where: Base-Base interactions energy: -2050.506 where: short stacking energy: -867.322 Base-Backbone interact. energy: -3.148 local terms energy: -870.638680 where: bonds (distance) C4'-P energy: -139.518 bonds (distance) P-C4' energy: -162.563 flat angles C4'-P-C4' energy: -172.428 flat angles P-C4'-P energy: -129.355 tors. eta vs tors. theta energy: -266.776 Dist. restrs. and SS energy: 43.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -2748.648385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2748.648385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2795.370117 (E_RNA) where: Base-Base interactions energy: -1923.025 where: short stacking energy: -836.654 Base-Backbone interact. energy: -3.791 local terms energy: -868.553527 where: bonds (distance) C4'-P energy: -155.060 bonds (distance) P-C4' energy: -155.296 flat angles C4'-P-C4' energy: -183.125 flat angles P-C4'-P energy: -115.664 tors. eta vs tors. theta energy: -259.408 Dist. restrs. and SS energy: 46.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -2716.600979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2716.600979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2765.662403 (E_RNA) where: Base-Base interactions energy: -1919.872 where: short stacking energy: -833.501 Base-Backbone interact. energy: -0.464 local terms energy: -845.326397 where: bonds (distance) C4'-P energy: -164.889 bonds (distance) P-C4' energy: -133.449 flat angles C4'-P-C4' energy: -180.771 flat angles P-C4'-P energy: -116.453 tors. eta vs tors. theta energy: -249.764 Dist. restrs. and SS energy: 49.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -2667.097220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2667.097220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2713.778290 (E_RNA) where: Base-Base interactions energy: -1927.914 where: short stacking energy: -823.430 Base-Backbone interact. energy: -1.986 local terms energy: -783.878584 where: bonds (distance) C4'-P energy: -128.834 bonds (distance) P-C4' energy: -127.547 flat angles C4'-P-C4' energy: -177.009 flat angles P-C4'-P energy: -104.566 tors. eta vs tors. theta energy: -245.923 Dist. restrs. and SS energy: 46.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -2462.577006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2462.577006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2511.288437 (E_RNA) where: Base-Base interactions energy: -1761.786 where: short stacking energy: -754.712 Base-Backbone interact. energy: -1.613 local terms energy: -747.888842 where: bonds (distance) C4'-P energy: -105.989 bonds (distance) P-C4' energy: -137.042 flat angles C4'-P-C4' energy: -162.317 flat angles P-C4'-P energy: -115.000 tors. eta vs tors. theta energy: -227.541 Dist. restrs. and SS energy: 48.711 (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: 4 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -2329.738064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.738064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2383.409175 (E_RNA) where: Base-Base interactions energy: -1654.138 where: short stacking energy: -674.968 Base-Backbone interact. energy: -1.676 local terms energy: -727.595486 where: bonds (distance) C4'-P energy: -141.705 bonds (distance) P-C4' energy: -127.920 flat angles C4'-P-C4' energy: -150.383 flat angles P-C4'-P energy: -103.130 tors. eta vs tors. theta energy: -204.458 Dist. restrs. and SS energy: 53.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -2127.692331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.692331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.133979 (E_RNA) where: Base-Base interactions energy: -1519.500 where: short stacking energy: -605.361 Base-Backbone interact. energy: 0.470 local terms energy: -660.104796 where: bonds (distance) C4'-P energy: -113.138 bonds (distance) P-C4' energy: -118.929 flat angles C4'-P-C4' energy: -142.716 flat angles P-C4'-P energy: -92.416 tors. eta vs tors. theta energy: -192.905 Dist. restrs. and SS energy: 51.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -2055.338791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.338791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.916595 (E_RNA) where: Base-Base interactions energy: -1422.789 where: short stacking energy: -610.980 Base-Backbone interact. energy: 0.876 local terms energy: -681.003297 where: bonds (distance) C4'-P energy: -120.685 bonds (distance) P-C4' energy: -146.146 flat angles C4'-P-C4' energy: -141.570 flat angles P-C4'-P energy: -92.768 tors. eta vs tors. theta energy: -179.833 Dist. restrs. and SS energy: 47.578 (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: 279 Temperature: 1.350000 Total energy: -1939.495796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.495796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.985489 (E_RNA) where: Base-Base interactions energy: -1396.972 where: short stacking energy: -595.070 Base-Backbone interact. energy: 4.426 local terms energy: -593.439479 where: bonds (distance) C4'-P energy: -112.451 bonds (distance) P-C4' energy: -122.743 flat angles C4'-P-C4' energy: -142.207 flat angles P-C4'-P energy: -60.846 tors. eta vs tors. theta energy: -155.192 Dist. restrs. and SS energy: 46.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -2952.219041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2952.219041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3006.048051 (E_RNA) where: Base-Base interactions energy: -2090.851 where: short stacking energy: -873.894 Base-Backbone interact. energy: -3.792 local terms energy: -911.404993 where: bonds (distance) C4'-P energy: -151.701 bonds (distance) P-C4' energy: -162.975 flat angles C4'-P-C4' energy: -187.405 flat angles P-C4'-P energy: -134.318 tors. eta vs tors. theta energy: -275.005 Dist. restrs. and SS energy: 53.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -2864.151524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2864.151524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2914.762539 (E_RNA) where: Base-Base interactions energy: -2008.141 where: short stacking energy: -813.012 Base-Backbone interact. energy: -2.655 local terms energy: -903.965917 where: bonds (distance) C4'-P energy: -164.749 bonds (distance) P-C4' energy: -155.398 flat angles C4'-P-C4' energy: -185.279 flat angles P-C4'-P energy: -133.676 tors. eta vs tors. theta energy: -264.864 Dist. restrs. and SS energy: 50.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -2748.309659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2748.309659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2798.439864 (E_RNA) where: Base-Base interactions energy: -1940.995 where: short stacking energy: -827.552 Base-Backbone interact. energy: 1.696 local terms energy: -859.141029 where: bonds (distance) C4'-P energy: -147.614 bonds (distance) P-C4' energy: -151.805 flat angles C4'-P-C4' energy: -170.230 flat angles P-C4'-P energy: -131.524 tors. eta vs tors. theta energy: -257.969 Dist. restrs. and SS energy: 50.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -2695.319709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2695.319709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2745.605842 (E_RNA) where: Base-Base interactions energy: -1913.001 where: short stacking energy: -806.985 Base-Backbone interact. energy: -1.368 local terms energy: -831.236830 where: bonds (distance) C4'-P energy: -143.872 bonds (distance) P-C4' energy: -136.854 flat angles C4'-P-C4' energy: -177.428 flat angles P-C4'-P energy: -121.312 tors. eta vs tors. theta energy: -251.771 Dist. restrs. and SS energy: 50.286 (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: 6 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -2616.226588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2616.226588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2665.251700 (E_RNA) where: Base-Base interactions energy: -1840.185 where: short stacking energy: -751.891 Base-Backbone interact. energy: -2.095 local terms energy: -822.971149 where: bonds (distance) C4'-P energy: -139.389 bonds (distance) P-C4' energy: -167.930 flat angles C4'-P-C4' energy: -159.279 flat angles P-C4'-P energy: -121.581 tors. eta vs tors. theta energy: -234.793 Dist. restrs. and SS energy: 49.025 (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: 280 Temperature: 1.150000 Total energy: -2447.113795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2447.113795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2490.408319 (E_RNA) where: Base-Base interactions energy: -1740.200 where: short stacking energy: -749.849 Base-Backbone interact. energy: -1.481 local terms energy: -748.727742 where: bonds (distance) C4'-P energy: -133.941 bonds (distance) P-C4' energy: -135.834 flat angles C4'-P-C4' energy: -160.916 flat angles P-C4'-P energy: -93.905 tors. eta vs tors. theta energy: -224.132 Dist. restrs. and SS energy: 43.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -2419.689088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2419.689088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2474.688527 (E_RNA) where: Base-Base interactions energy: -1722.454 where: short stacking energy: -690.346 Base-Backbone interact. energy: -4.730 local terms energy: -747.504229 where: bonds (distance) C4'-P energy: -135.057 bonds (distance) P-C4' energy: -129.277 flat angles C4'-P-C4' energy: -162.066 flat angles P-C4'-P energy: -112.552 tors. eta vs tors. theta energy: -208.552 Dist. restrs. and SS energy: 54.999 (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: 7 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -2130.000056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.000056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.245432 (E_RNA) where: Base-Base interactions energy: -1516.903 where: short stacking energy: -646.470 Base-Backbone interact. energy: 0.558 local terms energy: -673.900803 where: bonds (distance) C4'-P energy: -109.542 bonds (distance) P-C4' energy: -129.823 flat angles C4'-P-C4' energy: -143.816 flat angles P-C4'-P energy: -95.963 tors. eta vs tors. theta energy: -194.757 Dist. restrs. and SS energy: 60.245 (S_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: 280 Temperature: 1.300000 Total energy: -2035.781393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.781393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.802556 (E_RNA) where: Base-Base interactions energy: -1410.776 where: short stacking energy: -615.772 Base-Backbone interact. energy: 1.991 local terms energy: -677.017794 where: bonds (distance) C4'-P energy: -124.286 bonds (distance) P-C4' energy: -149.840 flat angles C4'-P-C4' energy: -141.907 flat angles P-C4'-P energy: -89.683 tors. eta vs tors. theta energy: -171.303 Dist. restrs. and SS energy: 50.021 (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: 280 Temperature: 1.350000 Total energy: -1911.526743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.526743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.566981 (E_RNA) where: Base-Base interactions energy: -1348.862 where: short stacking energy: -568.326 Base-Backbone interact. energy: -2.787 local terms energy: -610.917732 where: bonds (distance) C4'-P energy: -114.964 bonds (distance) P-C4' energy: -123.421 flat angles C4'-P-C4' energy: -125.380 flat angles P-C4'-P energy: -89.776 tors. eta vs tors. theta energy: -157.377 Dist. restrs. and SS energy: 51.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -2984.227167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2984.227167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3035.641435 (E_RNA) where: Base-Base interactions energy: -2116.830 where: short stacking energy: -891.918 Base-Backbone interact. energy: -4.547 local terms energy: -914.264896 where: bonds (distance) C4'-P energy: -151.150 bonds (distance) P-C4' energy: -151.153 flat angles C4'-P-C4' energy: -202.459 flat angles P-C4'-P energy: -134.636 tors. eta vs tors. theta energy: -274.866 Dist. restrs. and SS energy: 51.414 (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: 1 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -2866.096049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2866.096049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2915.460225 (E_RNA) where: Base-Base interactions energy: -2034.831 where: short stacking energy: -868.214 Base-Backbone interact. energy: -3.344 local terms energy: -877.284739 where: bonds (distance) C4'-P energy: -151.759 bonds (distance) P-C4' energy: -157.275 flat angles C4'-P-C4' energy: -170.296 flat angles P-C4'-P energy: -131.122 tors. eta vs tors. theta energy: -266.834 Dist. restrs. and SS energy: 49.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -2802.874901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2802.874901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2851.445000 (E_RNA) where: Base-Base interactions energy: -1966.451 where: short stacking energy: -851.906 Base-Backbone interact. energy: -1.344 local terms energy: -883.650150 where: bonds (distance) C4'-P energy: -136.524 bonds (distance) P-C4' energy: -166.948 flat angles C4'-P-C4' energy: -194.475 flat angles P-C4'-P energy: -129.905 tors. eta vs tors. theta energy: -255.798 Dist. restrs. and SS energy: 48.570 (S_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: 281 Temperature: 1.050000 Total energy: -2717.974139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2717.974139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2769.141611 (E_RNA) where: Base-Base interactions energy: -1930.841 where: short stacking energy: -811.462 Base-Backbone interact. energy: -3.716 local terms energy: -834.584510 where: bonds (distance) C4'-P energy: -135.359 bonds (distance) P-C4' energy: -149.223 flat angles C4'-P-C4' energy: -169.029 flat angles P-C4'-P energy: -118.983 tors. eta vs tors. theta energy: -261.990 Dist. restrs. and SS energy: 51.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -2611.571295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2611.571295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2656.175744 (E_RNA) where: Base-Base interactions energy: -1857.576 where: short stacking energy: -778.987 Base-Backbone interact. energy: 1.247 local terms energy: -799.847102 where: bonds (distance) C4'-P energy: -128.196 bonds (distance) P-C4' energy: -142.930 flat angles C4'-P-C4' energy: -174.575 flat angles P-C4'-P energy: -114.984 tors. eta vs tors. theta energy: -239.162 Dist. restrs. and SS energy: 44.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -2468.242284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2468.242284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2514.411486 (E_RNA) where: Base-Base interactions energy: -1754.729 where: short stacking energy: -751.285 Base-Backbone interact. energy: -6.930 local terms energy: -752.753064 where: bonds (distance) C4'-P energy: -127.671 bonds (distance) P-C4' energy: -145.460 flat angles C4'-P-C4' energy: -161.556 flat angles P-C4'-P energy: -93.447 tors. eta vs tors. theta energy: -224.620 Dist. restrs. and SS energy: 46.169 (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: 4 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -2361.465162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2361.465162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2412.499783 (E_RNA) where: Base-Base interactions energy: -1682.095 where: short stacking energy: -693.703 Base-Backbone interact. energy: -2.302 local terms energy: -728.103007 where: bonds (distance) C4'-P energy: -152.171 bonds (distance) P-C4' energy: -106.131 flat angles C4'-P-C4' energy: -168.617 flat angles P-C4'-P energy: -90.868 tors. eta vs tors. theta energy: -210.316 Dist. restrs. and SS energy: 51.035 (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: 9 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -2118.656179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.656179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.188342 (E_RNA) where: Base-Base interactions energy: -1471.152 where: short stacking energy: -631.038 Base-Backbone interact. energy: -2.301 local terms energy: -702.735684 where: bonds (distance) C4'-P energy: -128.289 bonds (distance) P-C4' energy: -153.315 flat angles C4'-P-C4' energy: -150.627 flat angles P-C4'-P energy: -98.846 tors. eta vs tors. theta energy: -171.658 Dist. restrs. and SS energy: 57.532 (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: 7 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -2007.316960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.316960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.115063 (E_RNA) where: Base-Base interactions energy: -1441.243 where: short stacking energy: -606.647 Base-Backbone interact. energy: -1.124 local terms energy: -619.747951 where: bonds (distance) C4'-P energy: -116.476 bonds (distance) P-C4' energy: -110.774 flat angles C4'-P-C4' energy: -137.926 flat angles P-C4'-P energy: -88.524 tors. eta vs tors. theta energy: -166.048 Dist. restrs. and SS energy: 54.798 (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: 281 Temperature: 1.350000 Total energy: -1865.347170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.347170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.462226 (E_RNA) where: Base-Base interactions energy: -1320.723 where: short stacking energy: -525.188 Base-Backbone interact. energy: -2.239 local terms energy: -607.499663 where: bonds (distance) C4'-P energy: -113.812 bonds (distance) P-C4' energy: -113.247 flat angles C4'-P-C4' energy: -135.776 flat angles P-C4'-P energy: -96.772 tors. eta vs tors. theta energy: -147.893 Dist. restrs. and SS energy: 65.115 (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: 3 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -2956.873395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2956.873395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3008.170862 (E_RNA) where: Base-Base interactions energy: -2100.978 where: short stacking energy: -866.761 Base-Backbone interact. energy: -1.499 local terms energy: -905.693302 where: bonds (distance) C4'-P energy: -136.933 bonds (distance) P-C4' energy: -169.051 flat angles C4'-P-C4' energy: -200.019 flat angles P-C4'-P energy: -127.467 tors. eta vs tors. theta energy: -272.224 Dist. restrs. and SS energy: 51.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -2865.157462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2865.157462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2908.257142 (E_RNA) where: Base-Base interactions energy: -2020.735 where: short stacking energy: -855.885 Base-Backbone interact. energy: -3.972 local terms energy: -883.549363 where: bonds (distance) C4'-P energy: -150.721 bonds (distance) P-C4' energy: -151.532 flat angles C4'-P-C4' energy: -190.979 flat angles P-C4'-P energy: -121.230 tors. eta vs tors. theta energy: -269.087 Dist. restrs. and SS energy: 43.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -2785.714076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2785.714076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2837.377558 (E_RNA) where: Base-Base interactions energy: -1978.327 where: short stacking energy: -860.365 Base-Backbone interact. energy: -2.765 local terms energy: -856.284968 where: bonds (distance) C4'-P energy: -145.139 bonds (distance) P-C4' energy: -143.865 flat angles C4'-P-C4' energy: -168.501 flat angles P-C4'-P energy: -117.889 tors. eta vs tors. theta energy: -280.891 Dist. restrs. and SS energy: 51.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -2683.719711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2683.719711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2724.794996 (E_RNA) where: Base-Base interactions energy: -1859.729 where: short stacking energy: -796.333 Base-Backbone interact. energy: -1.279 local terms energy: -863.787454 where: bonds (distance) C4'-P energy: -153.258 bonds (distance) P-C4' energy: -151.698 flat angles C4'-P-C4' energy: -180.507 flat angles P-C4'-P energy: -124.556 tors. eta vs tors. theta energy: -253.769 Dist. restrs. and SS energy: 41.075 (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: 6 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -2628.683378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2628.683378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2677.166248 (E_RNA) where: Base-Base interactions energy: -1844.399 where: short stacking energy: -772.895 Base-Backbone interact. energy: -1.965 local terms energy: -830.802758 where: bonds (distance) C4'-P energy: -157.074 bonds (distance) P-C4' energy: -140.497 flat angles C4'-P-C4' energy: -180.474 flat angles P-C4'-P energy: -111.178 tors. eta vs tors. theta energy: -241.580 Dist. restrs. and SS energy: 48.483 (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: 2 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -2453.256347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.256347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2500.204924 (E_RNA) where: Base-Base interactions energy: -1708.479 where: short stacking energy: -732.787 Base-Backbone interact. energy: -1.576 local terms energy: -790.150410 where: bonds (distance) C4'-P energy: -140.739 bonds (distance) P-C4' energy: -131.848 flat angles C4'-P-C4' energy: -186.975 flat angles P-C4'-P energy: -105.522 tors. eta vs tors. theta energy: -225.067 Dist. restrs. and SS energy: 46.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -2305.323230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.323230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2365.798185 (E_RNA) where: Base-Base interactions energy: -1654.790 where: short stacking energy: -672.821 Base-Backbone interact. energy: -0.177 local terms energy: -710.831100 where: bonds (distance) C4'-P energy: -132.534 bonds (distance) P-C4' energy: -139.006 flat angles C4'-P-C4' energy: -144.998 flat angles P-C4'-P energy: -97.453 tors. eta vs tors. theta energy: -196.841 Dist. restrs. and SS energy: 60.475 (S_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: 282 Temperature: 1.250000 Total energy: -2062.986534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.986534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.368539 (E_RNA) where: Base-Base interactions energy: -1455.899 where: short stacking energy: -609.301 Base-Backbone interact. energy: -2.055 local terms energy: -659.414323 where: bonds (distance) C4'-P energy: -128.676 bonds (distance) P-C4' energy: -116.302 flat angles C4'-P-C4' energy: -139.193 flat angles P-C4'-P energy: -103.463 tors. eta vs tors. theta energy: -171.780 Dist. restrs. and SS energy: 54.382 (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: 7 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -2039.492885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.492885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.296654 (E_RNA) where: Base-Base interactions energy: -1421.192 where: short stacking energy: -554.913 Base-Backbone interact. energy: 3.373 local terms energy: -673.477834 where: bonds (distance) C4'-P energy: -134.521 bonds (distance) P-C4' energy: -142.906 flat angles C4'-P-C4' energy: -143.043 flat angles P-C4'-P energy: -93.770 tors. eta vs tors. theta energy: -159.238 Dist. restrs. and SS energy: 51.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -1906.346143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.346143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.618144 (E_RNA) where: Base-Base interactions energy: -1374.503 where: short stacking energy: -578.581 Base-Backbone interact. energy: 2.443 local terms energy: -610.558275 where: bonds (distance) C4'-P energy: -112.678 bonds (distance) P-C4' energy: -117.860 flat angles C4'-P-C4' energy: -158.288 flat angles P-C4'-P energy: -77.045 tors. eta vs tors. theta energy: -144.688 Dist. restrs. and SS energy: 76.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -2990.499145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2990.499145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3043.298210 (E_RNA) where: Base-Base interactions energy: -2112.455 where: short stacking energy: -894.277 Base-Backbone interact. energy: -1.519 local terms energy: -929.324586 where: bonds (distance) C4'-P energy: -157.497 bonds (distance) P-C4' energy: -166.524 flat angles C4'-P-C4' energy: -199.892 flat angles P-C4'-P energy: -127.464 tors. eta vs tors. theta energy: -277.949 Dist. restrs. and SS energy: 52.799 (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: 1 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -2894.765994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2894.765994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2944.688577 (E_RNA) where: Base-Base interactions energy: -2065.562 where: short stacking energy: -857.656 Base-Backbone interact. energy: 0.186 local terms energy: -879.311990 where: bonds (distance) C4'-P energy: -152.879 bonds (distance) P-C4' energy: -143.188 flat angles C4'-P-C4' energy: -187.642 flat angles P-C4'-P energy: -122.059 tors. eta vs tors. theta energy: -273.544 Dist. restrs. and SS energy: 49.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -2779.922321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2779.922321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2827.330958 (E_RNA) where: Base-Base interactions energy: -1942.654 where: short stacking energy: -817.566 Base-Backbone interact. energy: -3.816 local terms energy: -880.860718 where: bonds (distance) C4'-P energy: -156.223 bonds (distance) P-C4' energy: -153.648 flat angles C4'-P-C4' energy: -189.219 flat angles P-C4'-P energy: -127.725 tors. eta vs tors. theta energy: -254.045 Dist. restrs. and SS energy: 47.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -2706.599050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2706.599050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2748.969646 (E_RNA) where: Base-Base interactions energy: -1937.172 where: short stacking energy: -854.127 Base-Backbone interact. energy: -3.988 local terms energy: -807.810065 where: bonds (distance) C4'-P energy: -112.622 bonds (distance) P-C4' energy: -145.614 flat angles C4'-P-C4' energy: -175.828 flat angles P-C4'-P energy: -117.208 tors. eta vs tors. theta energy: -256.538 Dist. restrs. and SS energy: 42.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -2615.248814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2615.248814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2658.291168 (E_RNA) where: Base-Base interactions energy: -1858.962 where: short stacking energy: -785.733 Base-Backbone interact. energy: -4.104 local terms energy: -795.225074 where: bonds (distance) C4'-P energy: -133.031 bonds (distance) P-C4' energy: -127.948 flat angles C4'-P-C4' energy: -170.602 flat angles P-C4'-P energy: -125.734 tors. eta vs tors. theta energy: -237.910 Dist. restrs. and SS energy: 43.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -2436.118075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.118075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2483.913572 (E_RNA) where: Base-Base interactions energy: -1700.522 where: short stacking energy: -702.836 Base-Backbone interact. energy: -0.060 local terms energy: -783.332219 where: bonds (distance) C4'-P energy: -139.074 bonds (distance) P-C4' energy: -142.168 flat angles C4'-P-C4' energy: -164.401 flat angles P-C4'-P energy: -110.211 tors. eta vs tors. theta energy: -227.478 Dist. restrs. and SS energy: 47.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -2324.078354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2324.078354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2375.975490 (E_RNA) where: Base-Base interactions energy: -1644.399 where: short stacking energy: -690.942 Base-Backbone interact. energy: 2.976 local terms energy: -734.552398 where: bonds (distance) C4'-P energy: -141.046 bonds (distance) P-C4' energy: -126.971 flat angles C4'-P-C4' energy: -155.212 flat angles P-C4'-P energy: -109.919 tors. eta vs tors. theta energy: -201.403 Dist. restrs. and SS energy: 51.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -2133.570854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.570854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.030500 (E_RNA) where: Base-Base interactions energy: -1484.340 where: short stacking energy: -624.259 Base-Backbone interact. energy: 0.253 local terms energy: -699.943585 where: bonds (distance) C4'-P energy: -123.092 bonds (distance) P-C4' energy: -131.264 flat angles C4'-P-C4' energy: -163.880 flat angles P-C4'-P energy: -94.736 tors. eta vs tors. theta energy: -186.971 Dist. restrs. and SS energy: 50.460 (S_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: 283 Temperature: 1.300000 Total energy: -2023.188613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.188613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.376843 (E_RNA) where: Base-Base interactions energy: -1452.807 where: short stacking energy: -590.266 Base-Backbone interact. energy: -1.593 local terms energy: -620.976544 where: bonds (distance) C4'-P energy: -100.099 bonds (distance) P-C4' energy: -108.977 flat angles C4'-P-C4' energy: -133.811 flat angles P-C4'-P energy: -99.484 tors. eta vs tors. theta energy: -178.605 Dist. restrs. and SS energy: 52.188 (S_DIST_RNA) chem. 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: -1845.903820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.903820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.416346 (E_RNA) where: Base-Base interactions energy: -1307.800 where: short stacking energy: -537.219 Base-Backbone interact. energy: 4.629 local terms energy: -602.245257 where: bonds (distance) C4'-P energy: -118.618 bonds (distance) P-C4' energy: -123.655 flat angles C4'-P-C4' energy: -142.371 flat angles P-C4'-P energy: -83.029 tors. eta vs tors. theta energy: -134.573 Dist. restrs. and SS energy: 59.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -2999.651346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2999.651346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3054.221261 (E_RNA) where: Base-Base interactions energy: -2146.845 where: short stacking energy: -911.764 Base-Backbone interact. energy: -2.802 local terms energy: -904.574617 where: bonds (distance) C4'-P energy: -148.468 bonds (distance) P-C4' energy: -153.540 flat angles C4'-P-C4' energy: -188.668 flat angles P-C4'-P energy: -125.082 tors. eta vs tors. theta energy: -288.818 Dist. restrs. and SS energy: 54.570 (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: 284 Temperature: 0.950000 Total energy: -2871.379601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2871.379601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2918.551498 (E_RNA) where: Base-Base interactions energy: -2056.059 where: short stacking energy: -869.194 Base-Backbone interact. energy: -0.669 local terms energy: -861.823717 where: bonds (distance) C4'-P energy: -154.915 bonds (distance) P-C4' energy: -152.237 flat angles C4'-P-C4' energy: -183.748 flat angles P-C4'-P energy: -110.196 tors. eta vs tors. theta energy: -260.728 Dist. restrs. and SS energy: 47.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -2768.061676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2768.061676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2818.148396 (E_RNA) where: Base-Base interactions energy: -1939.054 where: short stacking energy: -842.603 Base-Backbone interact. energy: -2.377 local terms energy: -876.717731 where: bonds (distance) C4'-P energy: -156.234 bonds (distance) P-C4' energy: -152.969 flat angles C4'-P-C4' energy: -187.198 flat angles P-C4'-P energy: -127.524 tors. eta vs tors. theta energy: -252.794 Dist. restrs. and SS energy: 50.087 (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: 8 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -2718.123076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2718.123076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2767.233244 (E_RNA) where: Base-Base interactions energy: -1936.408 where: short stacking energy: -828.144 Base-Backbone interact. energy: -2.750 local terms energy: -828.075591 where: bonds (distance) C4'-P energy: -134.685 bonds (distance) P-C4' energy: -161.253 flat angles C4'-P-C4' energy: -174.858 flat angles P-C4'-P energy: -102.905 tors. eta vs tors. theta energy: -254.375 Dist. restrs. and SS energy: 49.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -2658.771365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2658.771365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2705.855551 (E_RNA) where: Base-Base interactions energy: -1885.874 where: short stacking energy: -789.272 Base-Backbone interact. energy: -1.760 local terms energy: -818.221728 where: bonds (distance) C4'-P energy: -152.876 bonds (distance) P-C4' energy: -132.469 flat angles C4'-P-C4' energy: -186.884 flat angles P-C4'-P energy: -108.304 tors. eta vs tors. theta energy: -237.688 Dist. restrs. and SS energy: 47.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -2436.596899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.596899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2489.947408 (E_RNA) where: Base-Base interactions energy: -1714.288 where: short stacking energy: -732.302 Base-Backbone interact. energy: -3.790 local terms energy: -771.869213 where: bonds (distance) C4'-P energy: -143.243 bonds (distance) P-C4' energy: -135.270 flat angles C4'-P-C4' energy: -160.232 flat angles P-C4'-P energy: -113.166 tors. eta vs tors. theta energy: -219.959 Dist. restrs. and SS energy: 53.351 (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: 4 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -2357.255439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.255439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2404.387863 (E_RNA) where: Base-Base interactions energy: -1652.318 where: short stacking energy: -693.483 Base-Backbone interact. energy: -3.346 local terms energy: -748.723649 where: bonds (distance) C4'-P energy: -159.266 bonds (distance) P-C4' energy: -111.064 flat angles C4'-P-C4' energy: -163.798 flat angles P-C4'-P energy: -105.719 tors. eta vs tors. theta energy: -208.876 Dist. restrs. and SS energy: 47.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -2174.306447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.306447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.839328 (E_RNA) where: Base-Base interactions energy: -1526.294 where: short stacking energy: -645.377 Base-Backbone interact. energy: 1.200 local terms energy: -695.744984 where: bonds (distance) C4'-P energy: -123.378 bonds (distance) P-C4' energy: -132.752 flat angles C4'-P-C4' energy: -160.405 flat angles P-C4'-P energy: -87.453 tors. eta vs tors. theta energy: -191.757 Dist. restrs. and SS energy: 46.533 (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: 7 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -2049.735795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.735795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.728619 (E_RNA) where: Base-Base interactions energy: -1422.038 where: short stacking energy: -630.599 Base-Backbone interact. energy: -0.844 local terms energy: -683.846872 where: bonds (distance) C4'-P energy: -124.676 bonds (distance) P-C4' energy: -142.277 flat angles C4'-P-C4' energy: -157.416 flat angles P-C4'-P energy: -85.973 tors. eta vs tors. theta energy: -173.505 Dist. restrs. and SS energy: 56.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -1867.846893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.846893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.441835 (E_RNA) where: Base-Base interactions energy: -1324.829 where: short stacking energy: -572.756 Base-Backbone interact. energy: 0.077 local terms energy: -604.689696 where: bonds (distance) C4'-P energy: -103.632 bonds (distance) P-C4' energy: -114.131 flat angles C4'-P-C4' energy: -159.076 flat angles P-C4'-P energy: -70.900 tors. eta vs tors. theta energy: -156.951 Dist. restrs. and SS energy: 61.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -3015.063959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3015.063959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3064.502567 (E_RNA) where: Base-Base interactions energy: -2136.680 where: short stacking energy: -887.336 Base-Backbone interact. energy: -0.519 local terms energy: -927.303596 where: bonds (distance) C4'-P energy: -165.240 bonds (distance) P-C4' energy: -158.420 flat angles C4'-P-C4' energy: -183.018 flat angles P-C4'-P energy: -145.453 tors. eta vs tors. theta energy: -275.173 Dist. restrs. and SS energy: 49.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -2928.561362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2928.561362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2976.988867 (E_RNA) where: Base-Base interactions energy: -2068.157 where: short stacking energy: -856.914 Base-Backbone interact. energy: -0.873 local terms energy: -907.959005 where: bonds (distance) C4'-P energy: -164.861 bonds (distance) P-C4' energy: -152.815 flat angles C4'-P-C4' energy: -190.790 flat angles P-C4'-P energy: -135.784 tors. eta vs tors. theta energy: -263.709 Dist. restrs. and SS energy: 48.428 (S_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: 285 Temperature: 1.000000 Total energy: -2776.059239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2776.059239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2823.909528 (E_RNA) where: Base-Base interactions energy: -1951.104 where: short stacking energy: -850.797 Base-Backbone interact. energy: 1.120 local terms energy: -873.925115 where: bonds (distance) C4'-P energy: -146.385 bonds (distance) P-C4' energy: -151.355 flat angles C4'-P-C4' energy: -187.274 flat angles P-C4'-P energy: -124.117 tors. eta vs tors. theta energy: -264.794 Dist. restrs. and SS energy: 47.850 (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: 8 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -2703.870401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2703.870401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2752.566370 (E_RNA) where: Base-Base interactions energy: -1887.937 where: short stacking energy: -795.824 Base-Backbone interact. energy: 0.748 local terms energy: -865.376915 where: bonds (distance) C4'-P energy: -154.356 bonds (distance) P-C4' energy: -157.032 flat angles C4'-P-C4' energy: -188.428 flat angles P-C4'-P energy: -120.292 tors. eta vs tors. theta energy: -245.269 Dist. restrs. and SS energy: 48.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -2620.195535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2620.195535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2669.196479 (E_RNA) where: Base-Base interactions energy: -1866.177 where: short stacking energy: -779.947 Base-Backbone interact. energy: -1.346 local terms energy: -801.674185 where: bonds (distance) C4'-P energy: -135.835 bonds (distance) P-C4' energy: -136.382 flat angles C4'-P-C4' energy: -164.264 flat angles P-C4'-P energy: -122.109 tors. eta vs tors. theta energy: -243.085 Dist. restrs. and SS energy: 49.001 (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: 4 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -2453.887768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.887768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2500.937403 (E_RNA) where: Base-Base interactions energy: -1726.520 where: short stacking energy: -710.407 Base-Backbone interact. energy: 0.951 local terms energy: -775.368390 where: bonds (distance) C4'-P energy: -136.185 bonds (distance) P-C4' energy: -128.059 flat angles C4'-P-C4' energy: -175.513 flat angles P-C4'-P energy: -111.384 tors. eta vs tors. theta energy: -224.227 Dist. restrs. and SS energy: 47.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -2385.473130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2385.473130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2437.876436 (E_RNA) where: Base-Base interactions energy: -1698.823 where: short stacking energy: -737.402 Base-Backbone interact. energy: -3.901 local terms energy: -735.152640 where: bonds (distance) C4'-P energy: -100.119 bonds (distance) P-C4' energy: -161.189 flat angles C4'-P-C4' energy: -157.221 flat angles P-C4'-P energy: -108.533 tors. eta vs tors. theta energy: -208.091 Dist. restrs. and SS energy: 52.403 (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: 9 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -2122.806784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.806784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.113702 (E_RNA) where: Base-Base interactions energy: -1504.548 where: short stacking energy: -640.634 Base-Backbone interact. energy: 0.583 local terms energy: -676.148669 where: bonds (distance) C4'-P energy: -123.229 bonds (distance) P-C4' energy: -116.422 flat angles C4'-P-C4' energy: -154.623 flat angles P-C4'-P energy: -103.009 tors. eta vs tors. theta energy: -178.865 Dist. restrs. and SS energy: 57.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -1984.449165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.449165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.338340 (E_RNA) where: Base-Base interactions energy: -1398.961 where: short stacking energy: -602.830 Base-Backbone interact. energy: -0.811 local terms energy: -647.565804 where: bonds (distance) C4'-P energy: -131.042 bonds (distance) P-C4' energy: -127.630 flat angles C4'-P-C4' energy: -133.681 flat angles P-C4'-P energy: -85.522 tors. eta vs tors. theta energy: -169.691 Dist. restrs. and SS energy: 62.889 (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: 285 Temperature: 1.350000 Total energy: -1914.082987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.082987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.502569 (E_RNA) where: Base-Base interactions energy: -1346.303 where: short stacking energy: -563.931 Base-Backbone interact. energy: -0.146 local terms energy: -631.053379 where: bonds (distance) C4'-P energy: -108.121 bonds (distance) P-C4' energy: -135.873 flat angles C4'-P-C4' energy: -144.999 flat angles P-C4'-P energy: -95.173 tors. eta vs tors. theta energy: -146.887 Dist. restrs. and SS energy: 63.420 (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: 3 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -2982.736144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2982.736144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3035.577845 (E_RNA) where: Base-Base interactions energy: -2139.367 where: short stacking energy: -879.950 Base-Backbone interact. energy: -2.129 local terms energy: -894.081253 where: bonds (distance) C4'-P energy: -156.676 bonds (distance) P-C4' energy: -157.619 flat angles C4'-P-C4' energy: -183.902 flat angles P-C4'-P energy: -121.832 tors. eta vs tors. theta energy: -274.052 Dist. restrs. and SS energy: 52.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -2895.430156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2895.430156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2940.071202 (E_RNA) where: Base-Base interactions energy: -2036.573 where: short stacking energy: -866.315 Base-Backbone interact. energy: -1.494 local terms energy: -902.003611 where: bonds (distance) C4'-P energy: -161.990 bonds (distance) P-C4' energy: -155.187 flat angles C4'-P-C4' energy: -182.622 flat angles P-C4'-P energy: -141.627 tors. eta vs tors. theta energy: -260.578 Dist. restrs. and SS energy: 44.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -2845.586527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2845.586527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2890.361224 (E_RNA) where: Base-Base interactions energy: -1993.790 where: short stacking energy: -848.396 Base-Backbone interact. energy: -2.909 local terms energy: -893.661817 where: bonds (distance) C4'-P energy: -149.214 bonds (distance) P-C4' energy: -168.248 flat angles C4'-P-C4' energy: -187.664 flat angles P-C4'-P energy: -115.069 tors. eta vs tors. theta energy: -273.467 Dist. restrs. and SS energy: 44.775 (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: 286 Temperature: 1.050000 Total energy: -2695.496199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2695.496199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2743.835845 (E_RNA) where: Base-Base interactions energy: -1874.759 where: short stacking energy: -796.745 Base-Backbone interact. energy: 1.778 local terms energy: -870.854454 where: bonds (distance) C4'-P energy: -148.247 bonds (distance) P-C4' energy: -161.718 flat angles C4'-P-C4' energy: -184.019 flat angles P-C4'-P energy: -120.139 tors. eta vs tors. theta energy: -256.731 Dist. restrs. and SS energy: 48.340 (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: 6 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -2589.632611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2589.632611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2640.249359 (E_RNA) where: Base-Base interactions energy: -1846.508 where: short stacking energy: -766.680 Base-Backbone interact. energy: -3.596 local terms energy: -790.145265 where: bonds (distance) C4'-P energy: -113.435 bonds (distance) P-C4' energy: -147.406 flat angles C4'-P-C4' energy: -176.870 flat angles P-C4'-P energy: -121.117 tors. eta vs tors. theta energy: -231.318 Dist. restrs. and SS energy: 50.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -2474.950902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2474.950902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2525.172440 (E_RNA) where: Base-Base interactions energy: -1730.306 where: short stacking energy: -694.589 Base-Backbone interact. energy: -4.785 local terms energy: -790.081962 where: bonds (distance) C4'-P energy: -139.607 bonds (distance) P-C4' energy: -134.261 flat angles C4'-P-C4' energy: -172.389 flat angles P-C4'-P energy: -119.911 tors. eta vs tors. theta energy: -223.914 Dist. restrs. and SS energy: 50.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -2345.233612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.233612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2386.252935 (E_RNA) where: Base-Base interactions energy: -1648.092 where: short stacking energy: -713.015 Base-Backbone interact. energy: 2.827 local terms energy: -740.987814 where: bonds (distance) C4'-P energy: -114.098 bonds (distance) P-C4' energy: -152.615 flat angles C4'-P-C4' energy: -147.426 flat angles P-C4'-P energy: -104.678 tors. eta vs tors. theta energy: -222.171 Dist. restrs. and SS energy: 41.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -2175.857593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.857593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.860434 (E_RNA) where: Base-Base interactions energy: -1526.794 where: short stacking energy: -619.831 Base-Backbone interact. energy: 0.466 local terms energy: -703.532339 where: bonds (distance) C4'-P energy: -109.956 bonds (distance) P-C4' energy: -138.657 flat angles C4'-P-C4' energy: -164.321 flat angles P-C4'-P energy: -101.594 tors. eta vs tors. theta energy: -189.005 Dist. restrs. and SS energy: 54.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -2034.945400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.945400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.422340 (E_RNA) where: Base-Base interactions energy: -1429.663 where: short stacking energy: -584.941 Base-Backbone interact. energy: 2.918 local terms energy: -664.676849 where: bonds (distance) C4'-P energy: -134.055 bonds (distance) P-C4' energy: -134.783 flat angles C4'-P-C4' energy: -149.211 flat angles P-C4'-P energy: -79.964 tors. eta vs tors. theta energy: -166.664 Dist. restrs. and SS energy: 56.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -1790.064256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.064256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.777606 (E_RNA) where: Base-Base interactions energy: -1277.615 where: short stacking energy: -523.734 Base-Backbone interact. energy: -0.083 local terms energy: -577.079067 where: bonds (distance) C4'-P energy: -127.882 bonds (distance) P-C4' energy: -125.329 flat angles C4'-P-C4' energy: -129.502 flat angles P-C4'-P energy: -75.336 tors. eta vs tors. theta energy: -119.030 Dist. restrs. and SS energy: 64.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -2975.601934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2975.601934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3024.862242 (E_RNA) where: Base-Base interactions energy: -2107.861 where: short stacking energy: -862.064 Base-Backbone interact. energy: -0.955 local terms energy: -916.045917 where: bonds (distance) C4'-P energy: -166.152 bonds (distance) P-C4' energy: -158.696 flat angles C4'-P-C4' energy: -187.907 flat angles P-C4'-P energy: -138.638 tors. eta vs tors. theta energy: -264.653 Dist. restrs. and SS energy: 49.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -2889.402533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2889.402533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2937.286875 (E_RNA) where: Base-Base interactions energy: -2037.930 where: short stacking energy: -866.930 Base-Backbone interact. energy: -3.137 local terms energy: -896.220233 where: bonds (distance) C4'-P energy: -165.254 bonds (distance) P-C4' energy: -154.313 flat angles C4'-P-C4' energy: -188.302 flat angles P-C4'-P energy: -128.083 tors. eta vs tors. theta energy: -260.268 Dist. restrs. and SS energy: 47.884 (S_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: 287 Temperature: 1.000000 Total energy: -2820.421142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2820.421142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2870.514751 (E_RNA) where: Base-Base interactions energy: -1998.015 where: short stacking energy: -840.223 Base-Backbone interact. energy: -2.574 local terms energy: -869.925421 where: bonds (distance) C4'-P energy: -151.877 bonds (distance) P-C4' energy: -146.124 flat angles C4'-P-C4' energy: -181.289 flat angles P-C4'-P energy: -114.175 tors. eta vs tors. theta energy: -276.460 Dist. restrs. and SS energy: 50.094 (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: 8 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -2727.433899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2727.433899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2781.012913 (E_RNA) where: Base-Base interactions energy: -1932.005 where: short stacking energy: -822.064 Base-Backbone interact. energy: -4.307 local terms energy: -844.701761 where: bonds (distance) C4'-P energy: -150.711 bonds (distance) P-C4' energy: -160.060 flat angles C4'-P-C4' energy: -179.228 flat angles P-C4'-P energy: -104.740 tors. eta vs tors. theta energy: -249.962 Dist. restrs. and SS energy: 53.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -2623.993085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2623.993085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2671.643522 (E_RNA) where: Base-Base interactions energy: -1855.295 where: short stacking energy: -781.947 Base-Backbone interact. energy: -1.849 local terms energy: -814.499441 where: bonds (distance) C4'-P energy: -148.473 bonds (distance) P-C4' energy: -149.736 flat angles C4'-P-C4' energy: -169.683 flat angles P-C4'-P energy: -113.957 tors. eta vs tors. theta energy: -232.651 Dist. restrs. and SS energy: 47.650 (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: 4 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -2450.444733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2450.444733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2502.077387 (E_RNA) where: Base-Base interactions energy: -1748.925 where: short stacking energy: -707.428 Base-Backbone interact. energy: 1.342 local terms energy: -754.493850 where: bonds (distance) C4'-P energy: -150.085 bonds (distance) P-C4' energy: -138.150 flat angles C4'-P-C4' energy: -159.951 flat angles P-C4'-P energy: -88.910 tors. eta vs tors. theta energy: -217.398 Dist. restrs. and SS energy: 51.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -2364.797240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2364.797240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2413.843975 (E_RNA) where: Base-Base interactions energy: -1678.111 where: short stacking energy: -708.034 Base-Backbone interact. energy: 0.846 local terms energy: -736.579351 where: bonds (distance) C4'-P energy: -119.501 bonds (distance) P-C4' energy: -141.358 flat angles C4'-P-C4' energy: -162.382 flat angles P-C4'-P energy: -102.891 tors. eta vs tors. theta energy: -210.447 Dist. restrs. and SS energy: 49.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -2194.015748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.015748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.265478 (E_RNA) where: Base-Base interactions energy: -1552.119 where: short stacking energy: -663.398 Base-Backbone interact. energy: -1.369 local terms energy: -686.777090 where: bonds (distance) C4'-P energy: -116.115 bonds (distance) P-C4' energy: -122.458 flat angles C4'-P-C4' energy: -154.924 flat angles P-C4'-P energy: -94.875 tors. eta vs tors. theta energy: -198.406 Dist. restrs. and SS energy: 46.250 (S_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: 287 Temperature: 1.300000 Total energy: -2016.730307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.730307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.166605 (E_RNA) where: Base-Base interactions energy: -1428.892 where: short stacking energy: -582.379 Base-Backbone interact. energy: -0.255 local terms energy: -647.019630 where: bonds (distance) C4'-P energy: -111.841 bonds (distance) P-C4' energy: -99.832 flat angles C4'-P-C4' energy: -131.701 flat angles P-C4'-P energy: -120.741 tors. eta vs tors. theta energy: -182.904 Dist. restrs. and SS energy: 59.436 (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: 287 Temperature: 1.350000 Total energy: -1744.863551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.863551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.399352 (E_RNA) where: Base-Base interactions energy: -1224.102 where: short stacking energy: -515.547 Base-Backbone interact. energy: 6.413 local terms energy: -580.711013 where: bonds (distance) C4'-P energy: -98.838 bonds (distance) P-C4' energy: -123.800 flat angles C4'-P-C4' energy: -135.059 flat angles P-C4'-P energy: -81.805 tors. eta vs tors. theta energy: -141.210 Dist. restrs. and SS energy: 53.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -2967.548318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2967.548318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3014.837345 (E_RNA) where: Base-Base interactions energy: -2091.404 where: short stacking energy: -857.033 Base-Backbone interact. energy: -3.289 local terms energy: -920.145053 where: bonds (distance) C4'-P energy: -161.407 bonds (distance) P-C4' energy: -173.165 flat angles C4'-P-C4' energy: -185.434 flat angles P-C4'-P energy: -134.030 tors. eta vs tors. theta energy: -266.110 Dist. restrs. and SS energy: 47.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -2869.986721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2869.986721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2916.436211 (E_RNA) where: Base-Base interactions energy: -2023.794 where: short stacking energy: -849.563 Base-Backbone interact. energy: -1.752 local terms energy: -890.890253 where: bonds (distance) C4'-P energy: -167.204 bonds (distance) P-C4' energy: -151.203 flat angles C4'-P-C4' energy: -184.768 flat angles P-C4'-P energy: -122.054 tors. eta vs tors. theta energy: -265.661 Dist. restrs. and SS energy: 46.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -2782.753401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2782.753401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2834.072822 (E_RNA) where: Base-Base interactions energy: -1946.521 where: short stacking energy: -828.845 Base-Backbone interact. energy: 4.821 local terms energy: -892.372371 where: bonds (distance) C4'-P energy: -155.134 bonds (distance) P-C4' energy: -162.730 flat angles C4'-P-C4' energy: -191.102 flat angles P-C4'-P energy: -116.788 tors. eta vs tors. theta energy: -266.618 Dist. restrs. and SS energy: 51.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -2738.529978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2738.529978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2785.999553 (E_RNA) where: Base-Base interactions energy: -1909.451 where: short stacking energy: -812.971 Base-Backbone interact. energy: -1.185 local terms energy: -875.362902 where: bonds (distance) C4'-P energy: -160.086 bonds (distance) P-C4' energy: -152.364 flat angles C4'-P-C4' energy: -181.587 flat angles P-C4'-P energy: -115.673 tors. eta vs tors. theta energy: -265.653 Dist. restrs. and SS energy: 47.470 (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: 6 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -2632.703430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2632.703430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2676.022512 (E_RNA) where: Base-Base interactions energy: -1888.657 where: short stacking energy: -777.801 Base-Backbone interact. energy: 2.079 local terms energy: -789.444521 where: bonds (distance) C4'-P energy: -137.641 bonds (distance) P-C4' energy: -146.825 flat angles C4'-P-C4' energy: -158.241 flat angles P-C4'-P energy: -101.096 tors. eta vs tors. theta energy: -245.640 Dist. restrs. and SS energy: 43.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -2408.288118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2408.288118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2461.838795 (E_RNA) where: Base-Base interactions energy: -1714.868 where: short stacking energy: -718.671 Base-Backbone interact. energy: -3.340 local terms energy: -743.630397 where: bonds (distance) C4'-P energy: -123.182 bonds (distance) P-C4' energy: -140.770 flat angles C4'-P-C4' energy: -157.078 flat angles P-C4'-P energy: -112.140 tors. eta vs tors. theta energy: -210.461 Dist. restrs. and SS energy: 53.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -2361.665658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2361.665658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2408.159695 (E_RNA) where: Base-Base interactions energy: -1661.863 where: short stacking energy: -699.470 Base-Backbone interact. energy: -5.184 local terms energy: -741.112324 where: bonds (distance) C4'-P energy: -121.869 bonds (distance) P-C4' energy: -133.786 flat angles C4'-P-C4' energy: -160.218 flat angles P-C4'-P energy: -109.913 tors. eta vs tors. theta energy: -215.327 Dist. restrs. and SS energy: 46.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -2236.848266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.848266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.601625 (E_RNA) where: Base-Base interactions energy: -1549.743 where: short stacking energy: -660.420 Base-Backbone interact. energy: -2.979 local terms energy: -735.879678 where: bonds (distance) C4'-P energy: -114.157 bonds (distance) P-C4' energy: -156.881 flat angles C4'-P-C4' energy: -154.574 flat angles P-C4'-P energy: -104.231 tors. eta vs tors. theta energy: -206.037 Dist. restrs. and SS energy: 51.753 (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: 7 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -1975.133897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.133897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.467936 (E_RNA) where: Base-Base interactions energy: -1406.578 where: short stacking energy: -590.718 Base-Backbone interact. energy: -0.700 local terms energy: -624.189786 where: bonds (distance) C4'-P energy: -128.336 bonds (distance) P-C4' energy: -125.356 flat angles C4'-P-C4' energy: -133.122 flat angles P-C4'-P energy: -73.787 tors. eta vs tors. theta energy: -163.589 Dist. restrs. and SS energy: 56.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -1842.173531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.173531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.748025 (E_RNA) where: Base-Base interactions energy: -1316.684 where: short stacking energy: -546.465 Base-Backbone interact. energy: 4.094 local terms energy: -586.158268 where: bonds (distance) C4'-P energy: -129.608 bonds (distance) P-C4' energy: -90.805 flat angles C4'-P-C4' energy: -134.288 flat angles P-C4'-P energy: -85.565 tors. eta vs tors. theta energy: -145.892 Dist. restrs. and SS energy: 56.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -2974.175803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2974.175803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3025.312286 (E_RNA) where: Base-Base interactions energy: -2121.547 where: short stacking energy: -892.875 Base-Backbone interact. energy: -0.490 local terms energy: -903.275101 where: bonds (distance) C4'-P energy: -150.575 bonds (distance) P-C4' energy: -156.904 flat angles C4'-P-C4' energy: -196.083 flat angles P-C4'-P energy: -132.980 tors. eta vs tors. theta energy: -266.732 Dist. restrs. and SS energy: 51.136 (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: 1 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -2872.733478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2872.733478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2916.811195 (E_RNA) where: Base-Base interactions energy: -2024.340 where: short stacking energy: -853.570 Base-Backbone interact. energy: 0.844 local terms energy: -893.315229 where: bonds (distance) C4'-P energy: -149.540 bonds (distance) P-C4' energy: -155.479 flat angles C4'-P-C4' energy: -190.302 flat angles P-C4'-P energy: -138.201 tors. eta vs tors. theta energy: -259.793 Dist. restrs. and SS energy: 44.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -2804.923811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2804.923811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2866.563452 (E_RNA) where: Base-Base interactions energy: -1985.892 where: short stacking energy: -850.080 Base-Backbone interact. energy: -5.080 local terms energy: -875.591619 where: bonds (distance) C4'-P energy: -158.035 bonds (distance) P-C4' energy: -150.172 flat angles C4'-P-C4' energy: -188.002 flat angles P-C4'-P energy: -113.779 tors. eta vs tors. theta energy: -265.604 Dist. restrs. and SS energy: 61.640 (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: 5 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -2722.400692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2722.400692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2764.757911 (E_RNA) where: Base-Base interactions energy: -1908.035 where: short stacking energy: -817.195 Base-Backbone interact. energy: 4.030 local terms energy: -860.753608 where: bonds (distance) C4'-P energy: -146.140 bonds (distance) P-C4' energy: -166.181 flat angles C4'-P-C4' energy: -173.073 flat angles P-C4'-P energy: -116.589 tors. eta vs tors. theta energy: -258.771 Dist. restrs. and SS energy: 42.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -2639.400725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2639.400725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2679.367030 (E_RNA) where: Base-Base interactions energy: -1891.085 where: short stacking energy: -774.827 Base-Backbone interact. energy: 5.139 local terms energy: -793.421532 where: bonds (distance) C4'-P energy: -126.209 bonds (distance) P-C4' energy: -141.439 flat angles C4'-P-C4' energy: -160.801 flat angles P-C4'-P energy: -125.644 tors. eta vs tors. theta energy: -239.328 Dist. restrs. and SS energy: 39.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -2410.319322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.319322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2457.428411 (E_RNA) where: Base-Base interactions energy: -1681.928 where: short stacking energy: -699.973 Base-Backbone interact. energy: -1.050 local terms energy: -774.451111 where: bonds (distance) C4'-P energy: -124.728 bonds (distance) P-C4' energy: -156.058 flat angles C4'-P-C4' energy: -163.511 flat angles P-C4'-P energy: -103.065 tors. eta vs tors. theta energy: -227.090 Dist. restrs. and SS energy: 47.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -2415.668788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2415.668788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2467.145056 (E_RNA) where: Base-Base interactions energy: -1684.665 where: short stacking energy: -707.190 Base-Backbone interact. energy: 3.601 local terms energy: -786.080410 where: bonds (distance) C4'-P energy: -126.262 bonds (distance) P-C4' energy: -153.099 flat angles C4'-P-C4' energy: -185.895 flat angles P-C4'-P energy: -107.029 tors. eta vs tors. theta energy: -213.795 Dist. restrs. and SS energy: 51.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -2188.127460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.127460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.666606 (E_RNA) where: Base-Base interactions energy: -1557.270 where: short stacking energy: -662.010 Base-Backbone interact. energy: -1.439 local terms energy: -685.957690 where: bonds (distance) C4'-P energy: -125.205 bonds (distance) P-C4' energy: -132.806 flat angles C4'-P-C4' energy: -150.702 flat angles P-C4'-P energy: -92.630 tors. eta vs tors. theta energy: -184.615 Dist. restrs. and SS energy: 56.539 (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: 7 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -2012.681063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.681063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.696436 (E_RNA) where: Base-Base interactions energy: -1399.606 where: short stacking energy: -571.826 Base-Backbone interact. energy: 6.894 local terms energy: -679.984997 where: bonds (distance) C4'-P energy: -111.012 bonds (distance) P-C4' energy: -159.747 flat angles C4'-P-C4' energy: -147.793 flat angles P-C4'-P energy: -89.176 tors. eta vs tors. theta energy: -172.257 Dist. restrs. and SS energy: 60.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -1951.726335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.726335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.530109 (E_RNA) where: Base-Base interactions energy: -1360.713 where: short stacking energy: -561.095 Base-Backbone interact. energy: 3.786 local terms energy: -652.603657 where: bonds (distance) C4'-P energy: -125.103 bonds (distance) P-C4' energy: -130.668 flat angles C4'-P-C4' energy: -133.977 flat angles P-C4'-P energy: -108.625 tors. eta vs tors. theta energy: -154.230 Dist. restrs. and SS energy: 57.804 (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: 3 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -2956.383532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2956.383532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3009.688225 (E_RNA) where: Base-Base interactions energy: -2077.287 where: short stacking energy: -853.653 Base-Backbone interact. energy: -1.946 local terms energy: -930.455121 where: bonds (distance) C4'-P energy: -174.937 bonds (distance) P-C4' energy: -166.212 flat angles C4'-P-C4' energy: -193.281 flat angles P-C4'-P energy: -129.193 tors. eta vs tors. theta energy: -266.833 Dist. restrs. and SS energy: 53.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -2894.072626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2894.072626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2942.014768 (E_RNA) where: Base-Base interactions energy: -2041.002 where: short stacking energy: -869.410 Base-Backbone interact. energy: -2.114 local terms energy: -898.899159 where: bonds (distance) C4'-P energy: -164.076 bonds (distance) P-C4' energy: -151.192 flat angles C4'-P-C4' energy: -184.951 flat angles P-C4'-P energy: -129.198 tors. eta vs tors. theta energy: -269.482 Dist. restrs. and SS energy: 47.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -2783.029624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2783.029624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2830.026788 (E_RNA) where: Base-Base interactions energy: -1979.962 where: short stacking energy: -838.438 Base-Backbone interact. energy: -3.789 local terms energy: -846.276327 where: bonds (distance) C4'-P energy: -143.552 bonds (distance) P-C4' energy: -147.984 flat angles C4'-P-C4' energy: -174.695 flat angles P-C4'-P energy: -126.118 tors. eta vs tors. theta energy: -253.928 Dist. restrs. and SS energy: 46.997 (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: 290 Temperature: 1.050000 Total energy: -2696.221660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2696.221660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2739.440832 (E_RNA) where: Base-Base interactions energy: -1914.213 where: short stacking energy: -809.839 Base-Backbone interact. energy: -0.086 local terms energy: -825.141541 where: bonds (distance) C4'-P energy: -147.144 bonds (distance) P-C4' energy: -136.095 flat angles C4'-P-C4' energy: -172.149 flat angles P-C4'-P energy: -125.039 tors. eta vs tors. theta energy: -244.714 Dist. restrs. and SS energy: 43.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -2611.142397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2611.142397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2658.366323 (E_RNA) where: Base-Base interactions energy: -1842.413 where: short stacking energy: -756.303 Base-Backbone interact. energy: -2.323 local terms energy: -813.630204 where: bonds (distance) C4'-P energy: -151.192 bonds (distance) P-C4' energy: -149.888 flat angles C4'-P-C4' energy: -160.976 flat angles P-C4'-P energy: -118.379 tors. eta vs tors. theta energy: -233.195 Dist. restrs. and SS energy: 47.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -2384.834896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2384.834896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.255148 (E_RNA) where: Base-Base interactions energy: -1677.468 where: short stacking energy: -688.125 Base-Backbone interact. energy: -1.215 local terms energy: -754.571403 where: bonds (distance) C4'-P energy: -138.163 bonds (distance) P-C4' energy: -148.783 flat angles C4'-P-C4' energy: -169.929 flat angles P-C4'-P energy: -79.279 tors. eta vs tors. theta energy: -218.417 Dist. restrs. and SS energy: 48.420 (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: 4 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -2338.084336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2338.084336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2393.630653 (E_RNA) where: Base-Base interactions energy: -1685.828 where: short stacking energy: -703.616 Base-Backbone interact. energy: 10.230 local terms energy: -718.032209 where: bonds (distance) C4'-P energy: -120.254 bonds (distance) P-C4' energy: -131.955 flat angles C4'-P-C4' energy: -150.148 flat angles P-C4'-P energy: -102.070 tors. eta vs tors. theta energy: -213.605 Dist. restrs. and SS energy: 55.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -2160.831167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.831167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.470885 (E_RNA) where: Base-Base interactions energy: -1550.654 where: short stacking energy: -667.177 Base-Backbone interact. energy: 0.081 local terms energy: -663.898538 where: bonds (distance) C4'-P energy: -116.721 bonds (distance) P-C4' energy: -134.555 flat angles C4'-P-C4' energy: -136.593 flat angles P-C4'-P energy: -83.454 tors. eta vs tors. theta energy: -192.576 Dist. restrs. and SS energy: 53.640 (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: 10 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -2003.918238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.918238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.448578 (E_RNA) where: Base-Base interactions energy: -1438.084 where: short stacking energy: -594.151 Base-Backbone interact. energy: 0.310 local terms energy: -619.674515 where: bonds (distance) C4'-P energy: -120.673 bonds (distance) P-C4' energy: -113.799 flat angles C4'-P-C4' energy: -155.582 flat angles P-C4'-P energy: -65.251 tors. eta vs tors. theta energy: -164.369 Dist. restrs. and SS energy: 53.530 (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: 7 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -1941.067373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.067373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.490834 (E_RNA) where: Base-Base interactions energy: -1347.715 where: short stacking energy: -555.389 Base-Backbone interact. energy: 0.067 local terms energy: -653.842813 where: bonds (distance) C4'-P energy: -139.670 bonds (distance) P-C4' energy: -121.211 flat angles C4'-P-C4' energy: -147.077 flat angles P-C4'-P energy: -83.121 tors. eta vs tors. theta energy: -162.764 Dist. restrs. and SS energy: 60.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -2955.493568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2955.493568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3005.392328 (E_RNA) where: Base-Base interactions energy: -2102.969 where: short stacking energy: -871.468 Base-Backbone interact. energy: -6.280 local terms energy: -896.143919 where: bonds (distance) C4'-P energy: -148.913 bonds (distance) P-C4' energy: -148.223 flat angles C4'-P-C4' energy: -197.886 flat angles P-C4'-P energy: -141.766 tors. eta vs tors. theta energy: -259.355 Dist. restrs. and SS energy: 49.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -2905.110793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2905.110793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2950.635657 (E_RNA) where: Base-Base interactions energy: -2066.076 where: short stacking energy: -898.792 Base-Backbone interact. energy: -2.992 local terms energy: -881.567112 where: bonds (distance) C4'-P energy: -153.363 bonds (distance) P-C4' energy: -157.079 flat angles C4'-P-C4' energy: -185.743 flat angles P-C4'-P energy: -125.601 tors. eta vs tors. theta energy: -259.781 Dist. restrs. and SS energy: 45.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -2799.152187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2799.152187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2847.115514 (E_RNA) where: Base-Base interactions energy: -1943.889 where: short stacking energy: -836.023 Base-Backbone interact. energy: 1.206 local terms energy: -904.432851 where: bonds (distance) C4'-P energy: -170.497 bonds (distance) P-C4' energy: -160.804 flat angles C4'-P-C4' energy: -175.255 flat angles P-C4'-P energy: -130.522 tors. eta vs tors. theta energy: -267.356 Dist. restrs. and SS energy: 47.963 (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: 5 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -2713.805613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2713.805613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2755.632870 (E_RNA) where: Base-Base interactions energy: -1902.774 where: short stacking energy: -810.528 Base-Backbone interact. energy: -0.176 local terms energy: -852.682290 where: bonds (distance) C4'-P energy: -141.388 bonds (distance) P-C4' energy: -147.821 flat angles C4'-P-C4' energy: -174.078 flat angles P-C4'-P energy: -131.969 tors. eta vs tors. theta energy: -257.426 Dist. restrs. and SS energy: 41.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -2598.406830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2598.406830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2643.342278 (E_RNA) where: Base-Base interactions energy: -1856.309 where: short stacking energy: -771.225 Base-Backbone interact. energy: 1.678 local terms energy: -788.712032 where: bonds (distance) C4'-P energy: -143.871 bonds (distance) P-C4' energy: -128.110 flat angles C4'-P-C4' energy: -171.085 flat angles P-C4'-P energy: -111.992 tors. eta vs tors. theta energy: -233.654 Dist. restrs. and SS energy: 44.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -2412.656674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2412.656674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2454.319730 (E_RNA) where: Base-Base interactions energy: -1695.173 where: short stacking energy: -740.195 Base-Backbone interact. energy: -3.490 local terms energy: -755.656750 where: bonds (distance) C4'-P energy: -123.194 bonds (distance) P-C4' energy: -142.097 flat angles C4'-P-C4' energy: -158.156 flat angles P-C4'-P energy: -115.396 tors. eta vs tors. theta energy: -216.814 Dist. restrs. and SS energy: 41.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -2303.996908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.996908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2354.467088 (E_RNA) where: Base-Base interactions energy: -1675.815 where: short stacking energy: -697.526 Base-Backbone interact. energy: -0.519 local terms energy: -678.132950 where: bonds (distance) C4'-P energy: -102.986 bonds (distance) P-C4' energy: -134.150 flat angles C4'-P-C4' energy: -153.963 flat angles P-C4'-P energy: -96.017 tors. eta vs tors. theta energy: -191.016 Dist. restrs. and SS energy: 50.470 (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: 9 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -2133.677765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.677765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.702970 (E_RNA) where: Base-Base interactions energy: -1498.842 where: short stacking energy: -634.370 Base-Backbone interact. energy: 2.082 local terms energy: -691.943109 where: bonds (distance) C4'-P energy: -129.218 bonds (distance) P-C4' energy: -131.474 flat angles C4'-P-C4' energy: -157.769 flat angles P-C4'-P energy: -89.863 tors. eta vs tors. theta energy: -183.619 Dist. restrs. and SS energy: 55.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -2043.360757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.360757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.748565 (E_RNA) where: Base-Base interactions energy: -1428.534 where: short stacking energy: -575.107 Base-Backbone interact. energy: 1.490 local terms energy: -666.704212 where: bonds (distance) C4'-P energy: -126.624 bonds (distance) P-C4' energy: -139.354 flat angles C4'-P-C4' energy: -154.042 flat angles P-C4'-P energy: -73.484 tors. eta vs tors. theta energy: -173.201 Dist. restrs. and SS energy: 50.388 (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: 7 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -1903.631741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.631741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.142809 (E_RNA) where: Base-Base interactions energy: -1334.757 where: short stacking energy: -549.610 Base-Backbone interact. energy: -2.023 local terms energy: -630.362869 where: bonds (distance) C4'-P energy: -122.164 bonds (distance) P-C4' energy: -123.976 flat angles C4'-P-C4' energy: -138.045 flat angles P-C4'-P energy: -80.822 tors. eta vs tors. theta energy: -165.355 Dist. restrs. and SS energy: 63.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -2973.247140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2973.247140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3022.557200 (E_RNA) where: Base-Base interactions energy: -2093.884 where: short stacking energy: -858.607 Base-Backbone interact. energy: -1.830 local terms energy: -926.843780 where: bonds (distance) C4'-P energy: -165.161 bonds (distance) P-C4' energy: -169.581 flat angles C4'-P-C4' energy: -182.535 flat angles P-C4'-P energy: -133.637 tors. eta vs tors. theta energy: -275.929 Dist. restrs. and SS energy: 49.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -2863.347382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2863.347382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2909.355593 (E_RNA) where: Base-Base interactions energy: -2042.832 where: short stacking energy: -878.152 Base-Backbone interact. energy: -2.652 local terms energy: -863.871570 where: bonds (distance) C4'-P energy: -154.039 bonds (distance) P-C4' energy: -143.701 flat angles C4'-P-C4' energy: -186.565 flat angles P-C4'-P energy: -120.970 tors. eta vs tors. theta energy: -258.596 Dist. restrs. and SS energy: 46.008 (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: 8 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -2777.638846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2777.638846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2829.013972 (E_RNA) where: Base-Base interactions energy: -1965.327 where: short stacking energy: -827.183 Base-Backbone interact. energy: -6.043 local terms energy: -857.643956 where: bonds (distance) C4'-P energy: -154.701 bonds (distance) P-C4' energy: -143.400 flat angles C4'-P-C4' energy: -194.485 flat angles P-C4'-P energy: -114.219 tors. eta vs tors. theta energy: -250.839 Dist. restrs. and SS energy: 51.375 (S_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: 292 Temperature: 1.050000 Total energy: -2718.527247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2718.527247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2765.036169 (E_RNA) where: Base-Base interactions energy: -1971.113 where: short stacking energy: -839.892 Base-Backbone interact. energy: -2.993 local terms energy: -790.930247 where: bonds (distance) C4'-P energy: -119.079 bonds (distance) P-C4' energy: -143.441 flat angles C4'-P-C4' energy: -176.294 flat angles P-C4'-P energy: -104.776 tors. eta vs tors. theta energy: -247.340 Dist. restrs. and SS energy: 46.509 (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: 292 Temperature: 1.100000 Total energy: -2572.242217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2572.242217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2615.350765 (E_RNA) where: Base-Base interactions energy: -1812.526 where: short stacking energy: -755.891 Base-Backbone interact. energy: -1.535 local terms energy: -801.289972 where: bonds (distance) C4'-P energy: -157.400 bonds (distance) P-C4' energy: -140.543 flat angles C4'-P-C4' energy: -159.245 flat angles P-C4'-P energy: -118.096 tors. eta vs tors. theta energy: -226.007 Dist. restrs. and SS energy: 43.109 (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: 292 Temperature: 1.150000 Total energy: -2410.097644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.097644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2452.253657 (E_RNA) where: Base-Base interactions energy: -1694.431 where: short stacking energy: -723.683 Base-Backbone interact. energy: 0.094 local terms energy: -757.916232 where: bonds (distance) C4'-P energy: -129.303 bonds (distance) P-C4' energy: -132.896 flat angles C4'-P-C4' energy: -165.078 flat angles P-C4'-P energy: -109.277 tors. eta vs tors. theta energy: -221.362 Dist. restrs. and SS energy: 42.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -2268.226250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2268.226250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.134181 (E_RNA) where: Base-Base interactions energy: -1628.402 where: short stacking energy: -676.177 Base-Backbone interact. energy: 11.352 local terms energy: -705.084718 where: bonds (distance) C4'-P energy: -128.840 bonds (distance) P-C4' energy: -133.929 flat angles C4'-P-C4' energy: -159.843 flat angles P-C4'-P energy: -93.643 tors. eta vs tors. theta energy: -188.829 Dist. restrs. and SS energy: 53.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -2176.159252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.159252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.072917 (E_RNA) where: Base-Base interactions energy: -1538.314 where: short stacking energy: -623.126 Base-Backbone interact. energy: 2.798 local terms energy: -694.557063 where: bonds (distance) C4'-P energy: -124.744 bonds (distance) P-C4' energy: -130.486 flat angles C4'-P-C4' energy: -147.028 flat angles P-C4'-P energy: -88.903 tors. eta vs tors. theta energy: -203.396 Dist. restrs. and SS energy: 53.914 (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: 292 Temperature: 1.300000 Total energy: -2027.200281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.200281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.584542 (E_RNA) where: Base-Base interactions energy: -1467.001 where: short stacking energy: -590.209 Base-Backbone interact. energy: -3.298 local terms energy: -614.285480 where: bonds (distance) C4'-P energy: -124.540 bonds (distance) P-C4' energy: -111.188 flat angles C4'-P-C4' energy: -132.251 flat angles P-C4'-P energy: -76.569 tors. eta vs tors. theta energy: -169.737 Dist. restrs. and SS energy: 57.384 (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: 7 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -1891.451716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.451716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.435640 (E_RNA) where: Base-Base interactions energy: -1341.347 where: short stacking energy: -552.088 Base-Backbone interact. energy: 1.700 local terms energy: -608.788529 where: bonds (distance) C4'-P energy: -112.363 bonds (distance) P-C4' energy: -117.629 flat angles C4'-P-C4' energy: -143.990 flat angles P-C4'-P energy: -81.901 tors. eta vs tors. theta energy: -152.905 Dist. restrs. and SS energy: 56.984 (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: 3 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -2960.859917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2960.859917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3010.815146 (E_RNA) where: Base-Base interactions energy: -2082.145 where: short stacking energy: -879.737 Base-Backbone interact. energy: -3.838 local terms energy: -924.832313 where: bonds (distance) C4'-P energy: -166.476 bonds (distance) P-C4' energy: -163.307 flat angles C4'-P-C4' energy: -195.450 flat angles P-C4'-P energy: -128.525 tors. eta vs tors. theta energy: -271.075 Dist. restrs. and SS energy: 49.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -2857.080789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2857.080789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2901.990872 (E_RNA) where: Base-Base interactions energy: -2017.310 where: short stacking energy: -829.008 Base-Backbone interact. energy: -1.318 local terms energy: -883.363625 where: bonds (distance) C4'-P energy: -148.901 bonds (distance) P-C4' energy: -158.276 flat angles C4'-P-C4' energy: -183.915 flat angles P-C4'-P energy: -131.270 tors. eta vs tors. theta energy: -261.001 Dist. restrs. and SS energy: 44.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -2753.299420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2753.299420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2805.840830 (E_RNA) where: Base-Base interactions energy: -1961.273 where: short stacking energy: -846.104 Base-Backbone interact. energy: -3.222 local terms energy: -841.346775 where: bonds (distance) C4'-P energy: -144.709 bonds (distance) P-C4' energy: -147.199 flat angles C4'-P-C4' energy: -165.114 flat angles P-C4'-P energy: -126.137 tors. eta vs tors. theta energy: -258.188 Dist. restrs. and SS energy: 52.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -2703.728702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2703.728702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2752.934631 (E_RNA) where: Base-Base interactions energy: -1918.739 where: short stacking energy: -821.715 Base-Backbone interact. energy: -3.559 local terms energy: -830.637110 where: bonds (distance) C4'-P energy: -147.266 bonds (distance) P-C4' energy: -159.502 flat angles C4'-P-C4' energy: -160.884 flat angles P-C4'-P energy: -111.276 tors. eta vs tors. theta energy: -251.709 Dist. restrs. and SS energy: 49.206 (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: 6 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -2623.818443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2623.818443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2671.825261 (E_RNA) where: Base-Base interactions energy: -1860.838 where: short stacking energy: -770.008 Base-Backbone interact. energy: -2.157 local terms energy: -808.829549 where: bonds (distance) C4'-P energy: -136.205 bonds (distance) P-C4' energy: -142.186 flat angles C4'-P-C4' energy: -176.155 flat angles P-C4'-P energy: -109.733 tors. eta vs tors. theta energy: -244.551 Dist. restrs. and SS energy: 48.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -2413.846824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.846824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2464.880686 (E_RNA) where: Base-Base interactions energy: -1673.394 where: short stacking energy: -707.728 Base-Backbone interact. energy: -2.517 local terms energy: -788.970635 where: bonds (distance) C4'-P energy: -141.916 bonds (distance) P-C4' energy: -153.534 flat angles C4'-P-C4' energy: -171.051 flat angles P-C4'-P energy: -107.773 tors. eta vs tors. theta energy: -214.697 Dist. restrs. and SS energy: 51.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -2302.359009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.359009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2361.502811 (E_RNA) where: Base-Base interactions energy: -1630.045 where: short stacking energy: -700.286 Base-Backbone interact. energy: -1.506 local terms energy: -729.951860 where: bonds (distance) C4'-P energy: -126.803 bonds (distance) P-C4' energy: -128.459 flat angles C4'-P-C4' energy: -162.625 flat angles P-C4'-P energy: -105.545 tors. eta vs tors. theta energy: -206.520 Dist. restrs. and SS energy: 59.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -2149.241650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.241650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.192735 (E_RNA) where: Base-Base interactions energy: -1521.625 where: short stacking energy: -636.764 Base-Backbone interact. energy: -3.330 local terms energy: -671.238472 where: bonds (distance) C4'-P energy: -106.520 bonds (distance) P-C4' energy: -121.700 flat angles C4'-P-C4' energy: -146.468 flat angles P-C4'-P energy: -105.793 tors. eta vs tors. theta energy: -190.757 Dist. restrs. and SS energy: 46.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -2178.177663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.177663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.107264 (E_RNA) where: Base-Base interactions energy: -1556.264 where: short stacking energy: -655.931 Base-Backbone interact. energy: -2.413 local terms energy: -683.430056 where: bonds (distance) C4'-P energy: -126.361 bonds (distance) P-C4' energy: -143.467 flat angles C4'-P-C4' energy: -136.355 flat angles P-C4'-P energy: -94.977 tors. eta vs tors. theta energy: -182.271 Dist. restrs. and SS energy: 63.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -1859.936682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.936682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.790110 (E_RNA) where: Base-Base interactions energy: -1300.418 where: short stacking energy: -559.666 Base-Backbone interact. energy: -1.813 local terms energy: -630.558422 where: bonds (distance) C4'-P energy: -115.610 bonds (distance) P-C4' energy: -126.602 flat angles C4'-P-C4' energy: -156.249 flat angles P-C4'-P energy: -70.801 tors. eta vs tors. theta energy: -161.297 Dist. restrs. and SS energy: 72.853 (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: 3 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -2992.584159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2992.584159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3044.223717 (E_RNA) where: Base-Base interactions energy: -2125.084 where: short stacking energy: -899.323 Base-Backbone interact. energy: 3.869 local terms energy: -923.009135 where: bonds (distance) C4'-P energy: -143.850 bonds (distance) P-C4' energy: -157.299 flat angles C4'-P-C4' energy: -200.830 flat angles P-C4'-P energy: -135.193 tors. eta vs tors. theta energy: -285.837 Dist. restrs. and SS energy: 51.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -2871.921079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2871.921079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2915.324376 (E_RNA) where: Base-Base interactions energy: -2026.792 where: short stacking energy: -856.906 Base-Backbone interact. energy: -2.143 local terms energy: -886.389300 where: bonds (distance) C4'-P energy: -148.455 bonds (distance) P-C4' energy: -157.621 flat angles C4'-P-C4' energy: -194.056 flat angles P-C4'-P energy: -120.416 tors. eta vs tors. theta energy: -265.842 Dist. restrs. and SS energy: 43.403 (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: 8 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -2778.617529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2778.617529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2820.868420 (E_RNA) where: Base-Base interactions energy: -1960.167 where: short stacking energy: -830.318 Base-Backbone interact. energy: -2.343 local terms energy: -858.358248 where: bonds (distance) C4'-P energy: -158.001 bonds (distance) P-C4' energy: -137.205 flat angles C4'-P-C4' energy: -178.332 flat angles P-C4'-P energy: -132.907 tors. eta vs tors. theta energy: -251.913 Dist. restrs. and SS energy: 42.251 (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: 5 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -2702.444892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2702.444892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2749.888484 (E_RNA) where: Base-Base interactions energy: -1903.094 where: short stacking energy: -803.672 Base-Backbone interact. energy: -2.125 local terms energy: -844.669377 where: bonds (distance) C4'-P energy: -154.831 bonds (distance) P-C4' energy: -139.073 flat angles C4'-P-C4' energy: -180.532 flat angles P-C4'-P energy: -128.281 tors. eta vs tors. theta energy: -241.951 Dist. restrs. and SS energy: 47.444 (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: 6 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -2581.079936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2581.079936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2625.817174 (E_RNA) where: Base-Base interactions energy: -1835.686 where: short stacking energy: -756.608 Base-Backbone interact. energy: -3.271 local terms energy: -786.859295 where: bonds (distance) C4'-P energy: -147.991 bonds (distance) P-C4' energy: -129.607 flat angles C4'-P-C4' energy: -161.831 flat angles P-C4'-P energy: -119.041 tors. eta vs tors. theta energy: -228.389 Dist. restrs. and SS energy: 44.737 (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: 2 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -2461.432712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2461.432712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2508.008640 (E_RNA) where: Base-Base interactions energy: -1729.659 where: short stacking energy: -730.725 Base-Backbone interact. energy: -3.381 local terms energy: -774.968588 where: bonds (distance) C4'-P energy: -151.001 bonds (distance) P-C4' energy: -126.236 flat angles C4'-P-C4' energy: -164.628 flat angles P-C4'-P energy: -116.483 tors. eta vs tors. theta energy: -216.620 Dist. restrs. and SS energy: 46.576 (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: 294 Temperature: 1.200000 Total energy: -2310.566002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2310.566002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2363.850019 (E_RNA) where: Base-Base interactions energy: -1639.110 where: short stacking energy: -672.674 Base-Backbone interact. energy: 0.204 local terms energy: -724.944197 where: bonds (distance) C4'-P energy: -121.294 bonds (distance) P-C4' energy: -141.468 flat angles C4'-P-C4' energy: -157.761 flat angles P-C4'-P energy: -99.254 tors. eta vs tors. theta energy: -205.167 Dist. restrs. and SS energy: 53.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -2173.726833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.726833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.280772 (E_RNA) where: Base-Base interactions energy: -1549.003 where: short stacking energy: -650.145 Base-Backbone interact. energy: -0.107 local terms energy: -678.171184 where: bonds (distance) C4'-P energy: -127.579 bonds (distance) P-C4' energy: -108.349 flat angles C4'-P-C4' energy: -141.940 flat angles P-C4'-P energy: -117.537 tors. eta vs tors. theta energy: -182.766 Dist. restrs. and SS energy: 53.554 (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: 294 Temperature: 1.300000 Total energy: -2181.240905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.240905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.184033 (E_RNA) where: Base-Base interactions energy: -1519.941 where: short stacking energy: -595.294 Base-Backbone interact. energy: 3.007 local terms energy: -725.250016 where: bonds (distance) C4'-P energy: -124.295 bonds (distance) P-C4' energy: -140.576 flat angles C4'-P-C4' energy: -156.406 flat angles P-C4'-P energy: -105.569 tors. eta vs tors. theta energy: -198.404 Dist. restrs. and SS energy: 60.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -1893.901284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.901284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.758270 (E_RNA) where: Base-Base interactions energy: -1391.087 where: short stacking energy: -555.790 Base-Backbone interact. energy: -0.034 local terms energy: -563.637996 where: bonds (distance) C4'-P energy: -124.004 bonds (distance) P-C4' energy: -108.481 flat angles C4'-P-C4' energy: -105.580 flat angles P-C4'-P energy: -70.815 tors. eta vs tors. theta energy: -154.757 Dist. restrs. and SS energy: 60.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -3018.757309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3018.757309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3072.099991 (E_RNA) where: Base-Base interactions energy: -2142.795 where: short stacking energy: -889.536 Base-Backbone interact. energy: -5.738 local terms energy: -923.567438 where: bonds (distance) C4'-P energy: -150.773 bonds (distance) P-C4' energy: -159.332 flat angles C4'-P-C4' energy: -198.734 flat angles P-C4'-P energy: -134.343 tors. eta vs tors. theta energy: -280.386 Dist. restrs. and SS energy: 53.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -2897.494502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2897.494502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2942.555805 (E_RNA) where: Base-Base interactions energy: -2049.451 where: short stacking energy: -883.241 Base-Backbone interact. energy: -1.848 local terms energy: -891.256577 where: bonds (distance) C4'-P energy: -142.014 bonds (distance) P-C4' energy: -149.042 flat angles C4'-P-C4' energy: -192.491 flat angles P-C4'-P energy: -136.066 tors. eta vs tors. theta energy: -271.643 Dist. restrs. and SS energy: 45.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -2806.991639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2806.991639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2856.198143 (E_RNA) where: Base-Base interactions energy: -1969.613 where: short stacking energy: -844.887 Base-Backbone interact. energy: -1.659 local terms energy: -884.925916 where: bonds (distance) C4'-P energy: -149.639 bonds (distance) P-C4' energy: -171.492 flat angles C4'-P-C4' energy: -174.684 flat angles P-C4'-P energy: -128.254 tors. eta vs tors. theta energy: -260.856 Dist. restrs. and SS energy: 49.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -2709.684893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2709.684893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2758.909597 (E_RNA) where: Base-Base interactions energy: -1905.559 where: short stacking energy: -830.564 Base-Backbone interact. energy: -4.656 local terms energy: -848.694406 where: bonds (distance) C4'-P energy: -148.277 bonds (distance) P-C4' energy: -153.037 flat angles C4'-P-C4' energy: -169.678 flat angles P-C4'-P energy: -122.670 tors. eta vs tors. theta energy: -255.032 Dist. restrs. and SS energy: 49.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -2573.721963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2573.721963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2625.576025 (E_RNA) where: Base-Base interactions energy: -1823.467 where: short stacking energy: -751.441 Base-Backbone interact. energy: -4.190 local terms energy: -797.919720 where: bonds (distance) C4'-P energy: -148.350 bonds (distance) P-C4' energy: -133.873 flat angles C4'-P-C4' energy: -170.623 flat angles P-C4'-P energy: -115.137 tors. eta vs tors. theta energy: -229.936 Dist. restrs. and SS energy: 51.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -2430.360628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2430.360628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2476.158227 (E_RNA) where: Base-Base interactions energy: -1687.007 where: short stacking energy: -730.728 Base-Backbone interact. energy: -3.044 local terms energy: -786.107108 where: bonds (distance) C4'-P energy: -127.401 bonds (distance) P-C4' energy: -133.222 flat angles C4'-P-C4' energy: -179.054 flat angles P-C4'-P energy: -116.549 tors. eta vs tors. theta energy: -229.881 Dist. restrs. and SS energy: 45.798 (S_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: 295 Temperature: 1.200000 Total energy: -2321.452076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.452076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2380.338997 (E_RNA) where: Base-Base interactions energy: -1646.510 where: short stacking energy: -666.993 Base-Backbone interact. energy: -1.128 local terms energy: -732.701185 where: bonds (distance) C4'-P energy: -154.125 bonds (distance) P-C4' energy: -124.307 flat angles C4'-P-C4' energy: -144.686 flat angles P-C4'-P energy: -102.407 tors. eta vs tors. theta energy: -207.176 Dist. restrs. and SS energy: 58.887 (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: 9 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -2158.984999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.984999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.096620 (E_RNA) where: Base-Base interactions energy: -1509.819 where: short stacking energy: -624.581 Base-Backbone interact. energy: -3.008 local terms energy: -703.269627 where: bonds (distance) C4'-P energy: -129.007 bonds (distance) P-C4' energy: -142.102 flat angles C4'-P-C4' energy: -155.541 flat angles P-C4'-P energy: -104.989 tors. eta vs tors. theta energy: -171.631 Dist. restrs. and SS energy: 57.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -2125.380206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.380206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.490614 (E_RNA) where: Base-Base interactions energy: -1511.566 where: short stacking energy: -644.952 Base-Backbone interact. energy: 0.039 local terms energy: -668.963653 where: bonds (distance) C4'-P energy: -119.012 bonds (distance) P-C4' energy: -128.301 flat angles C4'-P-C4' energy: -141.573 flat angles P-C4'-P energy: -83.459 tors. eta vs tors. theta energy: -196.618 Dist. restrs. and SS energy: 55.110 (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: 7 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -1954.283190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.283190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.898438 (E_RNA) where: Base-Base interactions energy: -1359.379 where: short stacking energy: -545.181 Base-Backbone interact. energy: -1.092 local terms energy: -646.427464 where: bonds (distance) C4'-P energy: -111.636 bonds (distance) P-C4' energy: -119.566 flat angles C4'-P-C4' energy: -152.305 flat angles P-C4'-P energy: -94.794 tors. eta vs tors. theta energy: -168.127 Dist. restrs. and SS energy: 52.615 (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: 3 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -2998.793695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2998.793695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3054.741123 (E_RNA) where: Base-Base interactions energy: -2140.032 where: short stacking energy: -904.301 Base-Backbone interact. energy: -3.012 local terms energy: -911.697329 where: bonds (distance) C4'-P energy: -150.890 bonds (distance) P-C4' energy: -156.207 flat angles C4'-P-C4' energy: -195.053 flat angles P-C4'-P energy: -129.914 tors. eta vs tors. theta energy: -279.633 Dist. restrs. and SS energy: 55.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -2866.973148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2866.973148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2914.641892 (E_RNA) where: Base-Base interactions energy: -2021.565 where: short stacking energy: -869.329 Base-Backbone interact. energy: 0.634 local terms energy: -893.710960 where: bonds (distance) C4'-P energy: -152.744 bonds (distance) P-C4' energy: -146.499 flat angles C4'-P-C4' energy: -197.088 flat angles P-C4'-P energy: -131.773 tors. eta vs tors. theta energy: -265.606 Dist. restrs. and SS energy: 47.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -2786.461578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2786.461578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2833.227152 (E_RNA) where: Base-Base interactions energy: -1950.276 where: short stacking energy: -830.851 Base-Backbone interact. energy: -1.075 local terms energy: -881.875885 where: bonds (distance) C4'-P energy: -160.004 bonds (distance) P-C4' energy: -164.743 flat angles C4'-P-C4' energy: -171.103 flat angles P-C4'-P energy: -126.440 tors. eta vs tors. theta energy: -259.586 Dist. restrs. and SS energy: 46.766 (S_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: 296 Temperature: 1.050000 Total energy: -2747.501094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2747.501094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2794.352787 (E_RNA) where: Base-Base interactions energy: -1951.258 where: short stacking energy: -808.512 Base-Backbone interact. energy: -2.451 local terms energy: -840.644774 where: bonds (distance) C4'-P energy: -152.385 bonds (distance) P-C4' energy: -142.154 flat angles C4'-P-C4' energy: -171.176 flat angles P-C4'-P energy: -117.881 tors. eta vs tors. theta energy: -257.049 Dist. restrs. and SS energy: 46.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -2620.788988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2620.788988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2671.495615 (E_RNA) where: Base-Base interactions energy: -1830.484 where: short stacking energy: -767.616 Base-Backbone interact. energy: -2.893 local terms energy: -838.119064 where: bonds (distance) C4'-P energy: -147.816 bonds (distance) P-C4' energy: -151.070 flat angles C4'-P-C4' energy: -166.372 flat angles P-C4'-P energy: -127.537 tors. eta vs tors. theta energy: -245.324 Dist. restrs. and SS energy: 50.707 (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: 2 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -2399.382944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2399.382944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2444.216805 (E_RNA) where: Base-Base interactions energy: -1664.500 where: short stacking energy: -729.316 Base-Backbone interact. energy: 0.569 local terms energy: -780.285933 where: bonds (distance) C4'-P energy: -147.219 bonds (distance) P-C4' energy: -140.698 flat angles C4'-P-C4' energy: -164.830 flat angles P-C4'-P energy: -104.429 tors. eta vs tors. theta energy: -223.111 Dist. restrs. and SS energy: 44.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -2359.608213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2359.608213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.935157 (E_RNA) where: Base-Base interactions energy: -1659.288 where: short stacking energy: -686.203 Base-Backbone interact. energy: -1.098 local terms energy: -750.549244 where: bonds (distance) C4'-P energy: -139.803 bonds (distance) P-C4' energy: -139.671 flat angles C4'-P-C4' energy: -164.611 flat angles P-C4'-P energy: -95.532 tors. eta vs tors. theta energy: -210.933 Dist. restrs. and SS energy: 51.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -2112.096536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.096536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.245709 (E_RNA) where: Base-Base interactions energy: -1488.155 where: short stacking energy: -629.225 Base-Backbone interact. energy: -0.671 local terms energy: -686.419541 where: bonds (distance) C4'-P energy: -113.445 bonds (distance) P-C4' energy: -125.575 flat angles C4'-P-C4' energy: -168.645 flat angles P-C4'-P energy: -101.746 tors. eta vs tors. theta energy: -177.009 Dist. restrs. and SS energy: 63.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -2066.139283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.139283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.977795 (E_RNA) where: Base-Base interactions energy: -1492.773 where: short stacking energy: -621.317 Base-Backbone interact. energy: -1.352 local terms energy: -626.852322 where: bonds (distance) C4'-P energy: -113.117 bonds (distance) P-C4' energy: -117.668 flat angles C4'-P-C4' energy: -135.607 flat angles P-C4'-P energy: -79.993 tors. eta vs tors. theta energy: -180.468 Dist. restrs. and SS energy: 54.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -1890.315188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.315188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.882499 (E_RNA) where: Base-Base interactions energy: -1368.543 where: short stacking energy: -573.306 Base-Backbone interact. energy: 3.712 local terms energy: -574.050958 where: bonds (distance) C4'-P energy: -82.524 bonds (distance) P-C4' energy: -121.175 flat angles C4'-P-C4' energy: -133.225 flat angles P-C4'-P energy: -71.881 tors. eta vs tors. theta energy: -165.245 Dist. restrs. and SS energy: 48.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -3013.096501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3013.096501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3065.290706 (E_RNA) where: Base-Base interactions energy: -2128.169 where: short stacking energy: -915.630 Base-Backbone interact. energy: -4.103 local terms energy: -933.019460 where: bonds (distance) C4'-P energy: -144.056 bonds (distance) P-C4' energy: -169.453 flat angles C4'-P-C4' energy: -208.473 flat angles P-C4'-P energy: -133.965 tors. eta vs tors. theta energy: -277.072 Dist. restrs. and SS energy: 52.194 (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: 1 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -2904.782006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2904.782006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2951.312902 (E_RNA) where: Base-Base interactions energy: -2046.674 where: short stacking energy: -870.762 Base-Backbone interact. energy: -2.513 local terms energy: -902.126224 where: bonds (distance) C4'-P energy: -151.741 bonds (distance) P-C4' energy: -159.625 flat angles C4'-P-C4' energy: -187.903 flat angles P-C4'-P energy: -128.714 tors. eta vs tors. theta energy: -274.143 Dist. restrs. and SS energy: 46.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -2803.257116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2803.257116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2851.674082 (E_RNA) where: Base-Base interactions energy: -1964.071 where: short stacking energy: -844.491 Base-Backbone interact. energy: 2.986 local terms energy: -890.589316 where: bonds (distance) C4'-P energy: -147.008 bonds (distance) P-C4' energy: -161.311 flat angles C4'-P-C4' energy: -186.343 flat angles P-C4'-P energy: -130.262 tors. eta vs tors. theta energy: -265.667 Dist. restrs. and SS energy: 48.417 (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: 297 Temperature: 1.050000 Total energy: -2705.645085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2705.645085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2751.057714 (E_RNA) where: Base-Base interactions energy: -1948.715 where: short stacking energy: -822.244 Base-Backbone interact. energy: -2.807 local terms energy: -799.535121 where: bonds (distance) C4'-P energy: -122.104 bonds (distance) P-C4' energy: -146.982 flat angles C4'-P-C4' energy: -167.783 flat angles P-C4'-P energy: -113.889 tors. eta vs tors. theta energy: -248.777 Dist. restrs. and SS energy: 45.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -2649.421629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2649.421629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2694.751863 (E_RNA) where: Base-Base interactions energy: -1900.418 where: short stacking energy: -761.835 Base-Backbone interact. energy: 3.874 local terms energy: -798.208450 where: bonds (distance) C4'-P energy: -138.224 bonds (distance) P-C4' energy: -147.103 flat angles C4'-P-C4' energy: -177.701 flat angles P-C4'-P energy: -102.263 tors. eta vs tors. theta energy: -232.917 Dist. restrs. and SS energy: 45.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -2404.856914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2404.856914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2465.795059 (E_RNA) where: Base-Base interactions energy: -1700.909 where: short stacking energy: -697.923 Base-Backbone interact. energy: -5.025 local terms energy: -759.861140 where: bonds (distance) C4'-P energy: -136.625 bonds (distance) P-C4' energy: -150.350 flat angles C4'-P-C4' energy: -153.510 flat angles P-C4'-P energy: -117.533 tors. eta vs tors. theta energy: -201.843 Dist. restrs. and SS energy: 60.938 (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: 2 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -2357.008712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.008712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2402.012072 (E_RNA) where: Base-Base interactions energy: -1658.725 where: short stacking energy: -702.208 Base-Backbone interact. energy: 0.291 local terms energy: -743.578465 where: bonds (distance) C4'-P energy: -123.115 bonds (distance) P-C4' energy: -130.058 flat angles C4'-P-C4' energy: -167.296 flat angles P-C4'-P energy: -108.993 tors. eta vs tors. theta energy: -214.117 Dist. restrs. and SS energy: 45.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -2166.874211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.874211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.340542 (E_RNA) where: Base-Base interactions energy: -1545.991 where: short stacking energy: -641.132 Base-Backbone interact. energy: -3.043 local terms energy: -669.306369 where: bonds (distance) C4'-P energy: -135.535 bonds (distance) P-C4' energy: -125.707 flat angles C4'-P-C4' energy: -146.297 flat angles P-C4'-P energy: -71.973 tors. eta vs tors. theta energy: -189.794 Dist. restrs. and SS energy: 51.466 (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: 10 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -2047.001096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.001096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.184581 (E_RNA) where: Base-Base interactions energy: -1460.588 where: short stacking energy: -593.911 Base-Backbone interact. energy: -1.539 local terms energy: -642.057642 where: bonds (distance) C4'-P energy: -124.579 bonds (distance) P-C4' energy: -131.481 flat angles C4'-P-C4' energy: -150.670 flat angles P-C4'-P energy: -68.796 tors. eta vs tors. theta energy: -166.531 Dist. restrs. and SS energy: 57.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -1859.933933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.933933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.658545 (E_RNA) where: Base-Base interactions energy: -1308.703 where: short stacking energy: -531.753 Base-Backbone interact. energy: -2.038 local terms energy: -613.917198 where: bonds (distance) C4'-P energy: -111.533 bonds (distance) P-C4' energy: -129.065 flat angles C4'-P-C4' energy: -130.722 flat angles P-C4'-P energy: -89.369 tors. eta vs tors. theta energy: -153.229 Dist. restrs. and SS energy: 64.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -3013.065142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3013.065142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3067.244756 (E_RNA) where: Base-Base interactions energy: -2165.366 where: short stacking energy: -903.444 Base-Backbone interact. energy: 0.436 local terms energy: -902.314108 where: bonds (distance) C4'-P energy: -145.843 bonds (distance) P-C4' energy: -140.272 flat angles C4'-P-C4' energy: -198.453 flat angles P-C4'-P energy: -137.886 tors. eta vs tors. theta energy: -279.860 Dist. restrs. and SS energy: 54.180 (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: 1 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -2899.691857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2899.691857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2945.043494 (E_RNA) where: Base-Base interactions energy: -2055.030 where: short stacking energy: -871.358 Base-Backbone interact. energy: -3.418 local terms energy: -886.595506 where: bonds (distance) C4'-P energy: -155.610 bonds (distance) P-C4' energy: -141.805 flat angles C4'-P-C4' energy: -189.351 flat angles P-C4'-P energy: -132.358 tors. eta vs tors. theta energy: -267.471 Dist. restrs. and SS energy: 45.352 (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: 8 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -2816.571763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2816.571763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2865.142777 (E_RNA) where: Base-Base interactions energy: -1998.273 where: short stacking energy: -831.794 Base-Backbone interact. energy: -0.684 local terms energy: -866.185683 where: bonds (distance) C4'-P energy: -140.607 bonds (distance) P-C4' energy: -150.901 flat angles C4'-P-C4' energy: -185.413 flat angles P-C4'-P energy: -120.650 tors. eta vs tors. theta energy: -268.615 Dist. restrs. and SS energy: 48.571 (S_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: 298 Temperature: 1.050000 Total energy: -2736.580154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2736.580154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2781.196047 (E_RNA) where: Base-Base interactions energy: -1948.091 where: short stacking energy: -842.180 Base-Backbone interact. energy: -1.734 local terms energy: -831.371297 where: bonds (distance) C4'-P energy: -141.344 bonds (distance) P-C4' energy: -149.552 flat angles C4'-P-C4' energy: -183.525 flat angles P-C4'-P energy: -104.230 tors. eta vs tors. theta energy: -252.721 Dist. restrs. and SS energy: 44.616 (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: 6 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -2642.829415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2642.829415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2692.914826 (E_RNA) where: Base-Base interactions energy: -1901.888 where: short stacking energy: -792.917 Base-Backbone interact. energy: -0.722 local terms energy: -790.304607 where: bonds (distance) C4'-P energy: -118.901 bonds (distance) P-C4' energy: -133.777 flat angles C4'-P-C4' energy: -184.515 flat angles P-C4'-P energy: -109.701 tors. eta vs tors. theta energy: -243.409 Dist. restrs. and SS energy: 50.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -2419.463168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2419.463168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2473.421074 (E_RNA) where: Base-Base interactions energy: -1707.482 where: short stacking energy: -691.817 Base-Backbone interact. energy: -2.723 local terms energy: -763.215946 where: bonds (distance) C4'-P energy: -124.058 bonds (distance) P-C4' energy: -143.456 flat angles C4'-P-C4' energy: -168.284 flat angles P-C4'-P energy: -109.684 tors. eta vs tors. theta energy: -217.735 Dist. restrs. and SS energy: 53.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -2337.869549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2337.869549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2382.003007 (E_RNA) where: Base-Base interactions energy: -1655.719 where: short stacking energy: -698.829 Base-Backbone interact. energy: -1.793 local terms energy: -724.490899 where: bonds (distance) C4'-P energy: -127.885 bonds (distance) P-C4' energy: -128.908 flat angles C4'-P-C4' energy: -154.663 flat angles P-C4'-P energy: -107.335 tors. eta vs tors. theta energy: -205.700 Dist. restrs. and SS energy: 44.133 (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: 9 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -2150.062884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.062884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.349859 (E_RNA) where: Base-Base interactions energy: -1558.190 where: short stacking energy: -656.254 Base-Backbone interact. energy: -1.725 local terms energy: -658.435026 where: bonds (distance) C4'-P energy: -97.510 bonds (distance) P-C4' energy: -123.315 flat angles C4'-P-C4' energy: -163.132 flat angles P-C4'-P energy: -92.923 tors. eta vs tors. theta energy: -181.555 Dist. restrs. and SS energy: 68.287 (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: 10 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -2060.348838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.348838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.589059 (E_RNA) where: Base-Base interactions energy: -1448.576 where: short stacking energy: -625.779 Base-Backbone interact. energy: -0.208 local terms energy: -662.805942 where: bonds (distance) C4'-P energy: -113.239 bonds (distance) P-C4' energy: -139.830 flat angles C4'-P-C4' energy: -144.243 flat angles P-C4'-P energy: -78.738 tors. eta vs tors. theta energy: -186.756 Dist. restrs. and SS energy: 51.240 (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: 7 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -1892.800655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.800655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.170883 (E_RNA) where: Base-Base interactions energy: -1324.605 where: short stacking energy: -564.742 Base-Backbone interact. energy: -4.554 local terms energy: -616.011436 where: bonds (distance) C4'-P energy: -113.277 bonds (distance) P-C4' energy: -133.749 flat angles C4'-P-C4' energy: -136.989 flat angles P-C4'-P energy: -71.549 tors. eta vs tors. theta energy: -160.447 Dist. restrs. and SS energy: 52.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -2997.826694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2997.826694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3046.977291 (E_RNA) where: Base-Base interactions energy: -2104.042 where: short stacking energy: -880.783 Base-Backbone interact. energy: -5.274 local terms energy: -937.661411 where: bonds (distance) C4'-P energy: -166.288 bonds (distance) P-C4' energy: -169.894 flat angles C4'-P-C4' energy: -184.182 flat angles P-C4'-P energy: -141.930 tors. eta vs tors. theta energy: -275.368 Dist. restrs. and SS energy: 49.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -2904.669524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2904.669524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2953.469903 (E_RNA) where: Base-Base interactions energy: -2067.767 where: short stacking energy: -884.967 Base-Backbone interact. energy: -1.076 local terms energy: -884.626727 where: bonds (distance) C4'-P energy: -140.581 bonds (distance) P-C4' energy: -155.370 flat angles C4'-P-C4' energy: -181.893 flat angles P-C4'-P energy: -141.884 tors. eta vs tors. theta energy: -264.899 Dist. restrs. and SS energy: 48.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -2772.441650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2772.441650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2828.257911 (E_RNA) where: Base-Base interactions energy: -1959.062 where: short stacking energy: -825.242 Base-Backbone interact. energy: 0.851 local terms energy: -870.047555 where: bonds (distance) C4'-P energy: -146.763 bonds (distance) P-C4' energy: -141.151 flat angles C4'-P-C4' energy: -180.826 flat angles P-C4'-P energy: -132.874 tors. eta vs tors. theta energy: -268.434 Dist. restrs. and SS energy: 55.816 (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: 5 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -2698.163375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2698.163375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2749.895658 (E_RNA) where: Base-Base interactions energy: -1894.060 where: short stacking energy: -795.001 Base-Backbone interact. energy: 0.372 local terms energy: -856.207561 where: bonds (distance) C4'-P energy: -148.924 bonds (distance) P-C4' energy: -156.620 flat angles C4'-P-C4' energy: -176.024 flat angles P-C4'-P energy: -120.815 tors. eta vs tors. theta energy: -253.824 Dist. restrs. and SS energy: 51.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -2660.294057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2660.294057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2709.264905 (E_RNA) where: Base-Base interactions energy: -1895.869 where: short stacking energy: -796.344 Base-Backbone interact. energy: -2.188 local terms energy: -811.208330 where: bonds (distance) C4'-P energy: -130.749 bonds (distance) P-C4' energy: -141.076 flat angles C4'-P-C4' energy: -167.103 flat angles P-C4'-P energy: -117.990 tors. eta vs tors. theta energy: -254.290 Dist. restrs. and SS energy: 48.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -2414.808893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2414.808893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2470.772992 (E_RNA) where: Base-Base interactions energy: -1725.464 where: short stacking energy: -705.314 Base-Backbone interact. energy: -1.574 local terms energy: -743.735160 where: bonds (distance) C4'-P energy: -126.577 bonds (distance) P-C4' energy: -140.713 flat angles C4'-P-C4' energy: -169.552 flat angles P-C4'-P energy: -96.231 tors. eta vs tors. theta energy: -210.662 Dist. restrs. and SS energy: 55.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -2332.167612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.167612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2380.044646 (E_RNA) where: Base-Base interactions energy: -1623.611 where: short stacking energy: -687.776 Base-Backbone interact. energy: -1.943 local terms energy: -754.489726 where: bonds (distance) C4'-P energy: -126.009 bonds (distance) P-C4' energy: -137.558 flat angles C4'-P-C4' energy: -172.429 flat angles P-C4'-P energy: -108.209 tors. eta vs tors. theta energy: -210.286 Dist. restrs. and SS energy: 47.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -2126.570328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.570328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.946982 (E_RNA) where: Base-Base interactions energy: -1494.197 where: short stacking energy: -606.000 Base-Backbone interact. energy: -0.192 local terms energy: -677.558477 where: bonds (distance) C4'-P energy: -123.916 bonds (distance) P-C4' energy: -134.485 flat angles C4'-P-C4' energy: -156.247 flat angles P-C4'-P energy: -79.257 tors. eta vs tors. theta energy: -183.654 Dist. restrs. and SS energy: 45.377 (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: 10 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -2061.418768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.418768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.608716 (E_RNA) where: Base-Base interactions energy: -1484.010 where: short stacking energy: -614.553 Base-Backbone interact. energy: 2.258 local terms energy: -637.857169 where: bonds (distance) C4'-P energy: -106.397 bonds (distance) P-C4' energy: -124.093 flat angles C4'-P-C4' energy: -140.052 flat angles P-C4'-P energy: -86.395 tors. eta vs tors. theta energy: -180.921 Dist. restrs. and SS energy: 58.190 (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: 7 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -1874.439989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.439989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.127880 (E_RNA) where: Base-Base interactions energy: -1327.685 where: short stacking energy: -567.929 Base-Backbone interact. energy: 8.089 local terms energy: -603.532079 where: bonds (distance) C4'-P energy: -128.894 bonds (distance) P-C4' energy: -121.714 flat angles C4'-P-C4' energy: -127.213 flat angles P-C4'-P energy: -78.151 tors. eta vs tors. theta energy: -147.559 Dist. restrs. and SS energy: 48.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -2988.638578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2988.638578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3037.888036 (E_RNA) where: Base-Base interactions energy: -2126.736 where: short stacking energy: -875.286 Base-Backbone interact. energy: -2.620 local terms energy: -908.532097 where: bonds (distance) C4'-P energy: -162.498 bonds (distance) P-C4' energy: -151.638 flat angles C4'-P-C4' energy: -182.820 flat angles P-C4'-P energy: -132.929 tors. eta vs tors. theta energy: -278.646 Dist. restrs. and SS energy: 49.249 (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: 1 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -2912.200402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2912.200402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2958.478307 (E_RNA) where: Base-Base interactions energy: -2043.525 where: short stacking energy: -886.390 Base-Backbone interact. energy: -1.362 local terms energy: -913.590632 where: bonds (distance) C4'-P energy: -143.933 bonds (distance) P-C4' energy: -159.843 flat angles C4'-P-C4' energy: -193.132 flat angles P-C4'-P energy: -136.432 tors. eta vs tors. theta energy: -280.250 Dist. restrs. and SS energy: 46.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -2763.879786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2763.879786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2807.461448 (E_RNA) where: Base-Base interactions energy: -1963.529 where: short stacking energy: -802.254 Base-Backbone interact. energy: -2.881 local terms energy: -841.051618 where: bonds (distance) C4'-P energy: -147.276 bonds (distance) P-C4' energy: -151.154 flat angles C4'-P-C4' energy: -181.029 flat angles P-C4'-P energy: -103.103 tors. eta vs tors. theta energy: -258.490 Dist. restrs. and SS energy: 43.582 (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: 300 Temperature: 1.050000 Total energy: -2718.159957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2718.159957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2767.158069 (E_RNA) where: Base-Base interactions energy: -1924.289 where: short stacking energy: -799.679 Base-Backbone interact. energy: -0.475 local terms energy: -842.393868 where: bonds (distance) C4'-P energy: -143.030 bonds (distance) P-C4' energy: -132.408 flat angles C4'-P-C4' energy: -173.016 flat angles P-C4'-P energy: -135.863 tors. eta vs tors. theta energy: -258.077 Dist. restrs. and SS energy: 48.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -2614.078392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2614.078392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2666.350321 (E_RNA) where: Base-Base interactions energy: -1860.048 where: short stacking energy: -750.042 Base-Backbone interact. energy: -1.938 local terms energy: -804.363804 where: bonds (distance) C4'-P energy: -147.913 bonds (distance) P-C4' energy: -151.152 flat angles C4'-P-C4' energy: -158.163 flat angles P-C4'-P energy: -113.444 tors. eta vs tors. theta energy: -233.691 Dist. restrs. and SS energy: 52.272 (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: 4 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -2440.437920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2440.437920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2498.945626 (E_RNA) where: Base-Base interactions energy: -1694.226 where: short stacking energy: -736.808 Base-Backbone interact. energy: -1.958 local terms energy: -802.761643 where: bonds (distance) C4'-P energy: -148.407 bonds (distance) P-C4' energy: -154.298 flat angles C4'-P-C4' energy: -177.690 flat angles P-C4'-P energy: -98.605 tors. eta vs tors. theta energy: -223.761 Dist. restrs. and SS energy: 58.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -2380.942424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2380.942424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2432.271479 (E_RNA) where: Base-Base interactions energy: -1686.990 where: short stacking energy: -706.241 Base-Backbone interact. energy: -1.455 local terms energy: -743.825662 where: bonds (distance) C4'-P energy: -125.885 bonds (distance) P-C4' energy: -132.102 flat angles C4'-P-C4' energy: -169.374 flat angles P-C4'-P energy: -105.257 tors. eta vs tors. theta energy: -211.208 Dist. restrs. and SS energy: 51.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -2125.171589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.171589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.846584 (E_RNA) where: Base-Base interactions energy: -1484.906 where: short stacking energy: -608.598 Base-Backbone interact. energy: 2.186 local terms energy: -690.126578 where: bonds (distance) C4'-P energy: -133.637 bonds (distance) P-C4' energy: -126.637 flat angles C4'-P-C4' energy: -145.825 flat angles P-C4'-P energy: -98.060 tors. eta vs tors. theta energy: -185.967 Dist. restrs. and SS energy: 47.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -1979.882099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.882099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.553439 (E_RNA) where: Base-Base interactions energy: -1397.686 where: short stacking energy: -605.329 Base-Backbone interact. energy: -0.361 local terms energy: -639.506753 where: bonds (distance) C4'-P energy: -131.885 bonds (distance) P-C4' energy: -107.481 flat angles C4'-P-C4' energy: -138.916 flat angles P-C4'-P energy: -90.681 tors. eta vs tors. theta energy: -170.543 Dist. restrs. and SS energy: 57.671 (S_DIST_RNA) chem. 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: -1972.257712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.257712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.260658 (E_RNA) where: Base-Base interactions energy: -1424.081 where: short stacking energy: -575.450 Base-Backbone interact. energy: 4.965 local terms energy: -615.144580 where: bonds (distance) C4'-P energy: -108.463 bonds (distance) P-C4' energy: -124.777 flat angles C4'-P-C4' energy: -126.744 flat angles P-C4'-P energy: -92.703 tors. eta vs tors. theta energy: -162.458 Dist. restrs. and SS energy: 62.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -3009.918783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3009.918783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3061.374366 (E_RNA) where: Base-Base interactions energy: -2124.898 where: short stacking energy: -906.489 Base-Backbone interact. energy: -2.895 local terms energy: -933.581348 where: bonds (distance) C4'-P energy: -160.674 bonds (distance) P-C4' energy: -169.572 flat angles C4'-P-C4' energy: -195.944 flat angles P-C4'-P energy: -128.737 tors. eta vs tors. theta energy: -278.655 Dist. restrs. and SS energy: 51.456 (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: 1 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -2876.060052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2876.060052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2923.841681 (E_RNA) where: Base-Base interactions energy: -2030.527 where: short stacking energy: -851.239 Base-Backbone interact. energy: -2.788 local terms energy: -890.526757 where: bonds (distance) C4'-P energy: -149.116 bonds (distance) P-C4' energy: -171.464 flat angles C4'-P-C4' energy: -182.390 flat angles P-C4'-P energy: -118.768 tors. eta vs tors. theta energy: -268.788 Dist. restrs. and SS energy: 47.782 (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: 5 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -2782.278415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2782.278415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2827.985981 (E_RNA) where: Base-Base interactions energy: -1966.708 where: short stacking energy: -820.702 Base-Backbone interact. energy: -4.104 local terms energy: -857.174652 where: bonds (distance) C4'-P energy: -142.977 bonds (distance) P-C4' energy: -148.318 flat angles C4'-P-C4' energy: -168.772 flat angles P-C4'-P energy: -132.300 tors. eta vs tors. theta energy: -264.807 Dist. restrs. and SS energy: 45.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -2674.467330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2674.467330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2721.782339 (E_RNA) where: Base-Base interactions energy: -1912.364 where: short stacking energy: -785.596 Base-Backbone interact. energy: -2.413 local terms energy: -807.004651 where: bonds (distance) C4'-P energy: -139.352 bonds (distance) P-C4' energy: -141.768 flat angles C4'-P-C4' energy: -170.033 flat angles P-C4'-P energy: -111.701 tors. eta vs tors. theta energy: -244.151 Dist. restrs. and SS energy: 47.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -2679.306719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2679.306719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2728.760196 (E_RNA) where: Base-Base interactions energy: -1893.297 where: short stacking energy: -784.354 Base-Backbone interact. energy: -5.900 local terms energy: -829.562936 where: bonds (distance) C4'-P energy: -144.204 bonds (distance) P-C4' energy: -143.243 flat angles C4'-P-C4' energy: -184.884 flat angles P-C4'-P energy: -114.091 tors. eta vs tors. theta energy: -243.140 Dist. restrs. and SS energy: 49.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -2458.934532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2458.934532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2523.281853 (E_RNA) where: Base-Base interactions energy: -1745.405 where: short stacking energy: -710.231 Base-Backbone interact. energy: -2.949 local terms energy: -774.928494 where: bonds (distance) C4'-P energy: -145.782 bonds (distance) P-C4' energy: -134.286 flat angles C4'-P-C4' energy: -163.659 flat angles P-C4'-P energy: -115.516 tors. eta vs tors. theta energy: -215.685 Dist. restrs. and SS energy: 64.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -2342.567119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2342.567119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2390.611089 (E_RNA) where: Base-Base interactions energy: -1623.184 where: short stacking energy: -687.250 Base-Backbone interact. energy: -0.548 local terms energy: -766.879333 where: bonds (distance) C4'-P energy: -135.325 bonds (distance) P-C4' energy: -131.013 flat angles C4'-P-C4' energy: -174.424 flat angles P-C4'-P energy: -113.182 tors. eta vs tors. theta energy: -212.936 Dist. restrs. and SS energy: 48.044 (S_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: 301 Temperature: 1.250000 Total energy: -2096.296185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.296185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.230913 (E_RNA) where: Base-Base interactions energy: -1465.120 where: short stacking energy: -618.177 Base-Backbone interact. energy: -6.234 local terms energy: -673.877073 where: bonds (distance) C4'-P energy: -125.508 bonds (distance) P-C4' energy: -149.887 flat angles C4'-P-C4' energy: -142.577 flat angles P-C4'-P energy: -81.076 tors. eta vs tors. theta energy: -174.828 Dist. restrs. and SS energy: 48.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -2039.141728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.141728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.797232 (E_RNA) where: Base-Base interactions energy: -1428.923 where: short stacking energy: -611.144 Base-Backbone interact. energy: -4.325 local terms energy: -658.549429 where: bonds (distance) C4'-P energy: -114.985 bonds (distance) P-C4' energy: -127.260 flat angles C4'-P-C4' energy: -147.315 flat angles P-C4'-P energy: -94.317 tors. eta vs tors. theta energy: -174.673 Dist. restrs. and SS energy: 52.656 (S_DIST_RNA) chem. 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: -1932.823096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.823096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.153263 (E_RNA) where: Base-Base interactions energy: -1355.339 where: short stacking energy: -580.812 Base-Backbone interact. energy: 4.557 local terms energy: -625.371198 where: bonds (distance) C4'-P energy: -115.156 bonds (distance) P-C4' energy: -138.321 flat angles C4'-P-C4' energy: -130.936 flat angles P-C4'-P energy: -95.217 tors. eta vs tors. theta energy: -145.740 Dist. restrs. and SS energy: 43.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -2972.606207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2972.606207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3024.326208 (E_RNA) where: Base-Base interactions energy: -2090.953 where: short stacking energy: -882.342 Base-Backbone interact. energy: -3.626 local terms energy: -929.746849 where: bonds (distance) C4'-P energy: -164.257 bonds (distance) P-C4' energy: -155.792 flat angles C4'-P-C4' energy: -192.769 flat angles P-C4'-P energy: -139.557 tors. eta vs tors. theta energy: -277.372 Dist. restrs. and SS energy: 51.720 (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: 1 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -2908.556372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2908.556372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2957.982584 (E_RNA) where: Base-Base interactions energy: -2054.815 where: short stacking energy: -885.340 Base-Backbone interact. energy: -2.036 local terms energy: -901.131803 where: bonds (distance) C4'-P energy: -162.339 bonds (distance) P-C4' energy: -150.405 flat angles C4'-P-C4' energy: -185.326 flat angles P-C4'-P energy: -129.810 tors. eta vs tors. theta energy: -273.252 Dist. restrs. and SS energy: 49.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -2773.909527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2773.909527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2820.172658 (E_RNA) where: Base-Base interactions energy: -1979.195 where: short stacking energy: -825.873 Base-Backbone interact. energy: -2.262 local terms energy: -838.715885 where: bonds (distance) C4'-P energy: -143.137 bonds (distance) P-C4' energy: -147.901 flat angles C4'-P-C4' energy: -176.696 flat angles P-C4'-P energy: -125.863 tors. eta vs tors. theta energy: -245.118 Dist. restrs. and SS energy: 46.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -2670.523353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2670.523353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2716.028003 (E_RNA) where: Base-Base interactions energy: -1936.827 where: short stacking energy: -773.295 Base-Backbone interact. energy: -2.633 local terms energy: -776.567886 where: bonds (distance) C4'-P energy: -129.504 bonds (distance) P-C4' energy: -135.768 flat angles C4'-P-C4' energy: -178.925 flat angles P-C4'-P energy: -96.447 tors. eta vs tors. theta energy: -235.923 Dist. restrs. and SS energy: 45.505 (S_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: 302 Temperature: 1.100000 Total energy: -2664.391117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2664.391117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2712.490885 (E_RNA) where: Base-Base interactions energy: -1903.802 where: short stacking energy: -797.605 Base-Backbone interact. energy: -2.087 local terms energy: -806.601898 where: bonds (distance) C4'-P energy: -143.811 bonds (distance) P-C4' energy: -137.243 flat angles C4'-P-C4' energy: -164.861 flat angles P-C4'-P energy: -108.160 tors. eta vs tors. theta energy: -252.526 Dist. restrs. and SS energy: 48.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -2448.576881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2448.576881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2506.301099 (E_RNA) where: Base-Base interactions energy: -1759.647 where: short stacking energy: -698.440 Base-Backbone interact. energy: 0.337 local terms energy: -746.991083 where: bonds (distance) C4'-P energy: -138.190 bonds (distance) P-C4' energy: -144.456 flat angles C4'-P-C4' energy: -162.055 flat angles P-C4'-P energy: -92.231 tors. eta vs tors. theta energy: -210.060 Dist. restrs. and SS energy: 57.724 (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: 302 Temperature: 1.200000 Total energy: -2327.720759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2327.720759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2378.767937 (E_RNA) where: Base-Base interactions energy: -1604.357 where: short stacking energy: -695.871 Base-Backbone interact. energy: -2.349 local terms energy: -772.062336 where: bonds (distance) C4'-P energy: -133.016 bonds (distance) P-C4' energy: -154.193 flat angles C4'-P-C4' energy: -154.810 flat angles P-C4'-P energy: -114.547 tors. eta vs tors. theta energy: -215.495 Dist. restrs. and SS energy: 51.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -2086.057500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.057500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.202572 (E_RNA) where: Base-Base interactions energy: -1490.728 where: short stacking energy: -599.782 Base-Backbone interact. energy: -1.179 local terms energy: -654.295464 where: bonds (distance) C4'-P energy: -121.681 bonds (distance) P-C4' energy: -142.248 flat angles C4'-P-C4' energy: -149.068 flat angles P-C4'-P energy: -66.572 tors. eta vs tors. theta energy: -174.728 Dist. restrs. and SS energy: 60.145 (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: 7 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -2009.400685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.400685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.168969 (E_RNA) where: Base-Base interactions energy: -1391.877 where: short stacking energy: -602.070 Base-Backbone interact. energy: -1.015 local terms energy: -673.276089 where: bonds (distance) C4'-P energy: -117.212 bonds (distance) P-C4' energy: -129.867 flat angles C4'-P-C4' energy: -140.987 flat angles P-C4'-P energy: -105.028 tors. eta vs tors. theta energy: -180.182 Dist. restrs. and SS energy: 56.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -1911.790021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.790021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.854976 (E_RNA) where: Base-Base interactions energy: -1337.509 where: short stacking energy: -562.859 Base-Backbone interact. energy: 8.798 local terms energy: -639.144276 where: bonds (distance) C4'-P energy: -126.691 bonds (distance) P-C4' energy: -127.109 flat angles C4'-P-C4' energy: -144.774 flat angles P-C4'-P energy: -91.221 tors. eta vs tors. theta energy: -149.349 Dist. restrs. and SS energy: 56.065 (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: 3 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -2969.794733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2969.794733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3020.675192 (E_RNA) where: Base-Base interactions energy: -2102.965 where: short stacking energy: -879.564 Base-Backbone interact. energy: -0.143 local terms energy: -917.567178 where: bonds (distance) C4'-P energy: -153.765 bonds (distance) P-C4' energy: -161.077 flat angles C4'-P-C4' energy: -189.696 flat angles P-C4'-P energy: -134.447 tors. eta vs tors. theta energy: -278.581 Dist. restrs. and SS energy: 50.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -2897.277939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2897.277939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2947.923721 (E_RNA) where: Base-Base interactions energy: -2034.381 where: short stacking energy: -878.743 Base-Backbone interact. energy: -1.580 local terms energy: -911.962324 where: bonds (distance) C4'-P energy: -141.886 bonds (distance) P-C4' energy: -168.788 flat angles C4'-P-C4' energy: -186.412 flat angles P-C4'-P energy: -134.117 tors. eta vs tors. theta energy: -280.760 Dist. restrs. and SS energy: 50.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -2776.081196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2776.081196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2820.835170 (E_RNA) where: Base-Base interactions energy: -1963.979 where: short stacking energy: -825.800 Base-Backbone interact. energy: -2.691 local terms energy: -854.164352 where: bonds (distance) C4'-P energy: -141.040 bonds (distance) P-C4' energy: -156.506 flat angles C4'-P-C4' energy: -181.816 flat angles P-C4'-P energy: -113.859 tors. eta vs tors. theta energy: -260.943 Dist. restrs. and SS energy: 44.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -2745.091014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2745.091014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2789.199270 (E_RNA) where: Base-Base interactions energy: -1936.057 where: short stacking energy: -802.619 Base-Backbone interact. energy: -1.268 local terms energy: -851.873660 where: bonds (distance) C4'-P energy: -147.140 bonds (distance) P-C4' energy: -156.324 flat angles C4'-P-C4' energy: -178.325 flat angles P-C4'-P energy: -115.859 tors. eta vs tors. theta energy: -254.226 Dist. restrs. and SS energy: 44.108 (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: 8 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -2642.734394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2642.734394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2693.391985 (E_RNA) where: Base-Base interactions energy: -1860.324 where: short stacking energy: -777.965 Base-Backbone interact. energy: -0.588 local terms energy: -832.480662 where: bonds (distance) C4'-P energy: -120.640 bonds (distance) P-C4' energy: -155.492 flat angles C4'-P-C4' energy: -186.338 flat angles P-C4'-P energy: -110.375 tors. eta vs tors. theta energy: -259.635 Dist. restrs. and SS energy: 50.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -2507.629479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2507.629479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2559.696072 (E_RNA) where: Base-Base interactions energy: -1802.870 where: short stacking energy: -745.297 Base-Backbone interact. energy: 1.562 local terms energy: -758.388192 where: bonds (distance) C4'-P energy: -135.300 bonds (distance) P-C4' energy: -140.864 flat angles C4'-P-C4' energy: -165.297 flat angles P-C4'-P energy: -89.099 tors. eta vs tors. theta energy: -227.828 Dist. restrs. and SS energy: 52.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -2342.580186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2342.580186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2382.966493 (E_RNA) where: Base-Base interactions energy: -1633.802 where: short stacking energy: -706.238 Base-Backbone interact. energy: -3.440 local terms energy: -745.724541 where: bonds (distance) C4'-P energy: -130.857 bonds (distance) P-C4' energy: -137.975 flat angles C4'-P-C4' energy: -164.694 flat angles P-C4'-P energy: -94.401 tors. eta vs tors. theta energy: -217.797 Dist. restrs. and SS energy: 40.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -2136.746347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.746347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.700897 (E_RNA) where: Base-Base interactions energy: -1501.793 where: short stacking energy: -635.904 Base-Backbone interact. energy: -2.539 local terms energy: -689.368544 where: bonds (distance) C4'-P energy: -129.352 bonds (distance) P-C4' energy: -135.396 flat angles C4'-P-C4' energy: -159.771 flat angles P-C4'-P energy: -82.437 tors. eta vs tors. theta energy: -182.412 Dist. restrs. and SS energy: 56.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -1996.663931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.663931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.764317 (E_RNA) where: Base-Base interactions energy: -1372.344 where: short stacking energy: -602.201 Base-Backbone interact. energy: -1.771 local terms energy: -685.649709 where: bonds (distance) C4'-P energy: -127.583 bonds (distance) P-C4' energy: -142.000 flat angles C4'-P-C4' energy: -160.665 flat angles P-C4'-P energy: -82.067 tors. eta vs tors. theta energy: -173.334 Dist. restrs. and SS energy: 63.100 (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: 10 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -2098.210089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.210089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.435051 (E_RNA) where: Base-Base interactions energy: -1501.345 where: short stacking energy: -627.354 Base-Backbone interact. energy: 3.590 local terms energy: -649.680036 where: bonds (distance) C4'-P energy: -98.778 bonds (distance) P-C4' energy: -125.970 flat angles C4'-P-C4' energy: -159.672 flat angles P-C4'-P energy: -84.677 tors. eta vs tors. theta energy: -180.583 Dist. restrs. and SS energy: 49.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -2988.900430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2988.900430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3039.566808 (E_RNA) where: Base-Base interactions energy: -2094.971 where: short stacking energy: -887.191 Base-Backbone interact. energy: -2.080 local terms energy: -942.515239 where: bonds (distance) C4'-P energy: -177.241 bonds (distance) P-C4' energy: -165.519 flat angles C4'-P-C4' energy: -181.923 flat angles P-C4'-P energy: -138.536 tors. eta vs tors. theta energy: -279.297 Dist. restrs. and SS energy: 50.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -2895.523000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2895.523000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2947.740646 (E_RNA) where: Base-Base interactions energy: -2022.980 where: short stacking energy: -863.049 Base-Backbone interact. energy: -1.485 local terms energy: -923.275468 where: bonds (distance) C4'-P energy: -155.792 bonds (distance) P-C4' energy: -162.173 flat angles C4'-P-C4' energy: -194.057 flat angles P-C4'-P energy: -127.462 tors. eta vs tors. theta energy: -283.791 Dist. restrs. and SS energy: 52.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -2778.188054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2778.188054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2818.731330 (E_RNA) where: Base-Base interactions energy: -1950.776 where: short stacking energy: -799.579 Base-Backbone interact. energy: -4.116 local terms energy: -863.838585 where: bonds (distance) C4'-P energy: -157.972 bonds (distance) P-C4' energy: -167.087 flat angles C4'-P-C4' energy: -176.377 flat angles P-C4'-P energy: -111.624 tors. eta vs tors. theta energy: -250.778 Dist. restrs. and SS energy: 40.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -2708.673398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2708.673398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2759.163783 (E_RNA) where: Base-Base interactions energy: -1919.012 where: short stacking energy: -789.929 Base-Backbone interact. energy: -4.759 local terms energy: -835.392932 where: bonds (distance) C4'-P energy: -141.731 bonds (distance) P-C4' energy: -144.307 flat angles C4'-P-C4' energy: -172.099 flat angles P-C4'-P energy: -124.969 tors. eta vs tors. theta energy: -252.287 Dist. restrs. and SS energy: 50.490 (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: 304 Temperature: 1.100000 Total energy: -2664.777253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2664.777253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2712.880055 (E_RNA) where: Base-Base interactions energy: -1890.657 where: short stacking energy: -782.975 Base-Backbone interact. energy: -3.167 local terms energy: -819.056472 where: bonds (distance) C4'-P energy: -153.900 bonds (distance) P-C4' energy: -124.759 flat angles C4'-P-C4' energy: -175.203 flat angles P-C4'-P energy: -113.471 tors. eta vs tors. theta energy: -251.724 Dist. restrs. and SS energy: 48.103 (S_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: 304 Temperature: 1.150000 Total energy: -2442.565948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2442.565948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2499.259242 (E_RNA) where: Base-Base interactions energy: -1742.079 where: short stacking energy: -723.392 Base-Backbone interact. energy: 2.785 local terms energy: -759.965393 where: bonds (distance) C4'-P energy: -142.558 bonds (distance) P-C4' energy: -132.767 flat angles C4'-P-C4' energy: -165.326 flat angles P-C4'-P energy: -101.933 tors. eta vs tors. theta energy: -217.382 Dist. restrs. and SS energy: 56.693 (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: 2 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -2307.989245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2307.989245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2352.235253 (E_RNA) where: Base-Base interactions energy: -1626.451 where: short stacking energy: -686.787 Base-Backbone interact. energy: -4.924 local terms energy: -720.860010 where: bonds (distance) C4'-P energy: -116.098 bonds (distance) P-C4' energy: -131.016 flat angles C4'-P-C4' energy: -177.481 flat angles P-C4'-P energy: -96.961 tors. eta vs tors. theta energy: -199.304 Dist. restrs. and SS energy: 44.246 (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: 9 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -2133.503175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.503175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.125779 (E_RNA) where: Base-Base interactions energy: -1509.485 where: short stacking energy: -644.889 Base-Backbone interact. energy: -1.677 local terms energy: -669.964256 where: bonds (distance) C4'-P energy: -122.660 bonds (distance) P-C4' energy: -124.286 flat angles C4'-P-C4' energy: -151.269 flat angles P-C4'-P energy: -90.718 tors. eta vs tors. theta energy: -181.031 Dist. restrs. and SS energy: 47.623 (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: 304 Temperature: 1.300000 Total energy: -2113.512262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.512262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.732866 (E_RNA) where: Base-Base interactions energy: -1480.787 where: short stacking energy: -623.157 Base-Backbone interact. energy: -4.115 local terms energy: -681.831595 where: bonds (distance) C4'-P energy: -139.737 bonds (distance) P-C4' energy: -142.581 flat angles C4'-P-C4' energy: -127.743 flat angles P-C4'-P energy: -95.966 tors. eta vs tors. theta energy: -175.805 Dist. restrs. and SS energy: 53.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -1883.118155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.118155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.537493 (E_RNA) where: Base-Base interactions energy: -1327.997 where: short stacking energy: -569.619 Base-Backbone interact. energy: -1.193 local terms energy: -608.347879 where: bonds (distance) C4'-P energy: -120.184 bonds (distance) P-C4' energy: -97.752 flat angles C4'-P-C4' energy: -162.466 flat angles P-C4'-P energy: -72.569 tors. eta vs tors. theta energy: -155.377 Dist. restrs. and SS energy: 54.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -2997.431389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2997.431389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3046.315993 (E_RNA) where: Base-Base interactions energy: -2124.516 where: short stacking energy: -905.581 Base-Backbone interact. energy: -1.004 local terms energy: -920.796247 where: bonds (distance) C4'-P energy: -153.293 bonds (distance) P-C4' energy: -155.994 flat angles C4'-P-C4' energy: -196.818 flat angles P-C4'-P energy: -132.085 tors. eta vs tors. theta energy: -282.607 Dist. restrs. and SS energy: 48.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -2912.418172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2912.418172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2960.572220 (E_RNA) where: Base-Base interactions energy: -2054.780 where: short stacking energy: -891.133 Base-Backbone interact. energy: -3.442 local terms energy: -902.350098 where: bonds (distance) C4'-P energy: -140.233 bonds (distance) P-C4' energy: -173.805 flat angles C4'-P-C4' energy: -185.760 flat angles P-C4'-P energy: -127.476 tors. eta vs tors. theta energy: -275.075 Dist. restrs. and SS energy: 48.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -2788.685287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2788.685287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2832.711060 (E_RNA) where: Base-Base interactions energy: -1971.938 where: short stacking energy: -838.303 Base-Backbone interact. energy: -0.626 local terms energy: -860.147079 where: bonds (distance) C4'-P energy: -137.033 bonds (distance) P-C4' energy: -145.945 flat angles C4'-P-C4' energy: -178.745 flat angles P-C4'-P energy: -125.580 tors. eta vs tors. theta energy: -272.844 Dist. restrs. and SS energy: 44.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -2666.029375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2666.029375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2717.972470 (E_RNA) where: Base-Base interactions energy: -1896.521 where: short stacking energy: -777.564 Base-Backbone interact. energy: -1.843 local terms energy: -819.608697 where: bonds (distance) C4'-P energy: -165.166 bonds (distance) P-C4' energy: -136.011 flat angles C4'-P-C4' energy: -174.362 flat angles P-C4'-P energy: -106.050 tors. eta vs tors. theta energy: -238.020 Dist. restrs. and SS energy: 51.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -2643.875884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2643.875884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2696.998213 (E_RNA) where: Base-Base interactions energy: -1887.448 where: short stacking energy: -774.653 Base-Backbone interact. energy: -1.644 local terms energy: -807.906653 where: bonds (distance) C4'-P energy: -128.824 bonds (distance) P-C4' energy: -149.555 flat angles C4'-P-C4' energy: -175.702 flat angles P-C4'-P energy: -106.633 tors. eta vs tors. theta energy: -247.192 Dist. restrs. and SS energy: 53.122 (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: 4 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -2415.570882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2415.570882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2474.956958 (E_RNA) where: Base-Base interactions energy: -1703.872 where: short stacking energy: -700.676 Base-Backbone interact. energy: -1.776 local terms energy: -769.308847 where: bonds (distance) C4'-P energy: -141.847 bonds (distance) P-C4' energy: -150.401 flat angles C4'-P-C4' energy: -162.230 flat angles P-C4'-P energy: -101.049 tors. eta vs tors. theta energy: -213.782 Dist. restrs. and SS energy: 59.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -2292.939677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.939677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2332.815465 (E_RNA) where: Base-Base interactions energy: -1609.728 where: short stacking energy: -687.462 Base-Backbone interact. energy: 6.649 local terms energy: -729.736670 where: bonds (distance) C4'-P energy: -131.023 bonds (distance) P-C4' energy: -137.899 flat angles C4'-P-C4' energy: -161.996 flat angles P-C4'-P energy: -95.482 tors. eta vs tors. theta energy: -203.337 Dist. restrs. and SS energy: 39.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -2208.716452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.716452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.089331 (E_RNA) where: Base-Base interactions energy: -1571.314 where: short stacking energy: -652.647 Base-Backbone interact. energy: -2.714 local terms energy: -692.061781 where: bonds (distance) C4'-P energy: -151.967 bonds (distance) P-C4' energy: -131.628 flat angles C4'-P-C4' energy: -140.589 flat angles P-C4'-P energy: -84.426 tors. eta vs tors. theta energy: -183.452 Dist. restrs. and SS energy: 57.373 (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: 305 Temperature: 1.300000 Total energy: -2097.887187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.887187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.328024 (E_RNA) where: Base-Base interactions energy: -1473.488 where: short stacking energy: -612.885 Base-Backbone interact. energy: -2.245 local terms energy: -670.594479 where: bonds (distance) C4'-P energy: -126.402 bonds (distance) P-C4' energy: -131.676 flat angles C4'-P-C4' energy: -131.096 flat angles P-C4'-P energy: -94.693 tors. eta vs tors. theta energy: -186.727 Dist. restrs. and SS energy: 48.441 (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: 7 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -1876.329147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.329147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.421075 (E_RNA) where: Base-Base interactions energy: -1326.647 where: short stacking energy: -545.478 Base-Backbone interact. energy: 1.009 local terms energy: -621.782415 where: bonds (distance) C4'-P energy: -102.958 bonds (distance) P-C4' energy: -125.552 flat angles C4'-P-C4' energy: -153.164 flat angles P-C4'-P energy: -89.989 tors. eta vs tors. theta energy: -150.119 Dist. restrs. and SS energy: 71.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -2986.938927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2986.938927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3039.251587 (E_RNA) where: Base-Base interactions energy: -2103.578 where: short stacking energy: -863.878 Base-Backbone interact. energy: -3.936 local terms energy: -931.736774 where: bonds (distance) C4'-P energy: -163.990 bonds (distance) P-C4' energy: -169.302 flat angles C4'-P-C4' energy: -187.594 flat angles P-C4'-P energy: -131.960 tors. eta vs tors. theta energy: -278.892 Dist. restrs. and SS energy: 52.313 (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: 1 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -2924.251969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2924.251969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2974.585006 (E_RNA) where: Base-Base interactions energy: -2057.194 where: short stacking energy: -876.089 Base-Backbone interact. energy: -1.693 local terms energy: -915.698624 where: bonds (distance) C4'-P energy: -160.167 bonds (distance) P-C4' energy: -150.371 flat angles C4'-P-C4' energy: -198.722 flat angles P-C4'-P energy: -121.825 tors. eta vs tors. theta energy: -284.613 Dist. restrs. and SS energy: 50.333 (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: 306 Temperature: 1.000000 Total energy: -2777.386469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2777.386469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2824.080646 (E_RNA) where: Base-Base interactions energy: -1951.944 where: short stacking energy: -833.026 Base-Backbone interact. energy: -2.880 local terms energy: -869.256896 where: bonds (distance) C4'-P energy: -145.200 bonds (distance) P-C4' energy: -156.944 flat angles C4'-P-C4' energy: -171.213 flat angles P-C4'-P energy: -123.385 tors. eta vs tors. theta energy: -272.516 Dist. restrs. and SS energy: 46.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -2685.018343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2685.018343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2730.029811 (E_RNA) where: Base-Base interactions energy: -1912.396 where: short stacking energy: -789.898 Base-Backbone interact. energy: -6.255 local terms energy: -811.378531 where: bonds (distance) C4'-P energy: -151.169 bonds (distance) P-C4' energy: -146.684 flat angles C4'-P-C4' energy: -175.984 flat angles P-C4'-P energy: -99.841 tors. eta vs tors. theta energy: -237.701 Dist. restrs. and SS energy: 45.011 (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: 8 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -2692.291876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2692.291876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2743.227552 (E_RNA) where: Base-Base interactions energy: -1887.779 where: short stacking energy: -786.409 Base-Backbone interact. energy: -2.332 local terms energy: -853.116666 where: bonds (distance) C4'-P energy: -139.844 bonds (distance) P-C4' energy: -167.147 flat angles C4'-P-C4' energy: -170.151 flat angles P-C4'-P energy: -119.638 tors. eta vs tors. theta energy: -256.337 Dist. restrs. and SS energy: 50.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -2430.777972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2430.777972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2491.747354 (E_RNA) where: Base-Base interactions energy: -1758.553 where: short stacking energy: -725.565 Base-Backbone interact. energy: 4.237 local terms energy: -737.431581 where: bonds (distance) C4'-P energy: -129.235 bonds (distance) P-C4' energy: -129.741 flat angles C4'-P-C4' energy: -165.752 flat angles P-C4'-P energy: -99.117 tors. eta vs tors. theta energy: -213.587 Dist. restrs. and SS energy: 60.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -2333.411210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2333.411210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2378.191225 (E_RNA) where: Base-Base interactions energy: -1606.656 where: short stacking energy: -675.574 Base-Backbone interact. energy: -3.913 local terms energy: -767.622302 where: bonds (distance) C4'-P energy: -152.471 bonds (distance) P-C4' energy: -166.073 flat angles C4'-P-C4' energy: -147.635 flat angles P-C4'-P energy: -110.259 tors. eta vs tors. theta energy: -191.185 Dist. restrs. and SS energy: 44.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -2143.360717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.360717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.063736 (E_RNA) where: Base-Base interactions energy: -1497.968 where: short stacking energy: -592.862 Base-Backbone interact. energy: -0.681 local terms energy: -695.414766 where: bonds (distance) C4'-P energy: -131.688 bonds (distance) P-C4' energy: -129.683 flat angles C4'-P-C4' energy: -150.984 flat angles P-C4'-P energy: -106.459 tors. eta vs tors. theta energy: -176.601 Dist. restrs. and SS energy: 50.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -2079.438879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.438879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.257088 (E_RNA) where: Base-Base interactions energy: -1474.860 where: short stacking energy: -617.768 Base-Backbone interact. energy: -1.998 local terms energy: -660.398878 where: bonds (distance) C4'-P energy: -120.167 bonds (distance) P-C4' energy: -126.736 flat angles C4'-P-C4' energy: -144.028 flat angles P-C4'-P energy: -91.372 tors. eta vs tors. theta energy: -178.096 Dist. restrs. and SS energy: 57.818 (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: 7 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -1902.209787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.209787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.049285 (E_RNA) where: Base-Base interactions energy: -1386.100 where: short stacking energy: -563.248 Base-Backbone interact. energy: 11.933 local terms energy: -595.881854 where: bonds (distance) C4'-P energy: -96.403 bonds (distance) P-C4' energy: -133.001 flat angles C4'-P-C4' energy: -128.305 flat angles P-C4'-P energy: -81.246 tors. eta vs tors. theta energy: -156.927 Dist. restrs. and SS energy: 67.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -3010.934111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3010.934111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3057.060306 (E_RNA) where: Base-Base interactions energy: -2113.814 where: short stacking energy: -895.866 Base-Backbone interact. energy: 0.853 local terms energy: -944.099804 where: bonds (distance) C4'-P energy: -152.159 bonds (distance) P-C4' energy: -162.181 flat angles C4'-P-C4' energy: -197.883 flat angles P-C4'-P energy: -140.171 tors. eta vs tors. theta energy: -291.705 Dist. restrs. and SS energy: 46.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -2933.477539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2933.477539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2982.180004 (E_RNA) where: Base-Base interactions energy: -2063.763 where: short stacking energy: -863.656 Base-Backbone interact. energy: -2.606 local terms energy: -915.810420 where: bonds (distance) C4'-P energy: -156.517 bonds (distance) P-C4' energy: -152.685 flat angles C4'-P-C4' energy: -190.700 flat angles P-C4'-P energy: -136.694 tors. eta vs tors. theta energy: -279.214 Dist. restrs. and SS energy: 48.702 (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: 307 Temperature: 1.000000 Total energy: -2783.699826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2783.699826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2828.064954 (E_RNA) where: Base-Base interactions energy: -1961.704 where: short stacking energy: -823.107 Base-Backbone interact. energy: -3.157 local terms energy: -863.204173 where: bonds (distance) C4'-P energy: -146.534 bonds (distance) P-C4' energy: -149.972 flat angles C4'-P-C4' energy: -175.562 flat angles P-C4'-P energy: -126.999 tors. eta vs tors. theta energy: -264.137 Dist. restrs. and SS energy: 44.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -2685.613527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2685.613527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2733.004551 (E_RNA) where: Base-Base interactions energy: -1902.437 where: short stacking energy: -826.177 Base-Backbone interact. energy: -2.604 local terms energy: -827.962854 where: bonds (distance) C4'-P energy: -135.236 bonds (distance) P-C4' energy: -141.865 flat angles C4'-P-C4' energy: -177.629 flat angles P-C4'-P energy: -118.802 tors. eta vs tors. theta energy: -254.431 Dist. restrs. and SS energy: 47.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -2667.709937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2667.709937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2715.914566 (E_RNA) where: Base-Base interactions energy: -1879.541 where: short stacking energy: -810.967 Base-Backbone interact. energy: -2.616 local terms energy: -833.757307 where: bonds (distance) C4'-P energy: -159.307 bonds (distance) P-C4' energy: -146.701 flat angles C4'-P-C4' energy: -173.879 flat angles P-C4'-P energy: -113.513 tors. eta vs tors. theta energy: -240.358 Dist. restrs. and SS energy: 48.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -2409.575566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2409.575566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2467.149462 (E_RNA) where: Base-Base interactions energy: -1713.770 where: short stacking energy: -715.271 Base-Backbone interact. energy: 0.471 local terms energy: -753.850417 where: bonds (distance) C4'-P energy: -120.210 bonds (distance) P-C4' energy: -141.183 flat angles C4'-P-C4' energy: -171.316 flat angles P-C4'-P energy: -104.125 tors. eta vs tors. theta energy: -217.017 Dist. restrs. and SS energy: 57.574 (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: 2 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -2322.404468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2322.404468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2372.484723 (E_RNA) where: Base-Base interactions energy: -1645.906 where: short stacking energy: -702.593 Base-Backbone interact. energy: -3.825 local terms energy: -722.753296 where: bonds (distance) C4'-P energy: -134.068 bonds (distance) P-C4' energy: -126.386 flat angles C4'-P-C4' energy: -161.717 flat angles P-C4'-P energy: -86.254 tors. eta vs tors. theta energy: -214.328 Dist. restrs. and SS energy: 50.080 (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: 9 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -2144.041941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.041941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.425359 (E_RNA) where: Base-Base interactions energy: -1481.815 where: short stacking energy: -632.006 Base-Backbone interact. energy: -0.541 local terms energy: -719.068632 where: bonds (distance) C4'-P energy: -138.256 bonds (distance) P-C4' energy: -145.347 flat angles C4'-P-C4' energy: -151.989 flat angles P-C4'-P energy: -94.860 tors. eta vs tors. theta energy: -188.617 Dist. restrs. and SS energy: 57.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -2037.950069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.950069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.861364 (E_RNA) where: Base-Base interactions energy: -1432.457 where: short stacking energy: -602.477 Base-Backbone interact. energy: 1.255 local terms energy: -664.659423 where: bonds (distance) C4'-P energy: -115.959 bonds (distance) P-C4' energy: -115.380 flat angles C4'-P-C4' energy: -150.439 flat angles P-C4'-P energy: -98.045 tors. eta vs tors. theta energy: -184.836 Dist. restrs. and SS energy: 57.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -2004.824181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.824181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.968701 (E_RNA) where: Base-Base interactions energy: -1414.888 where: short stacking energy: -576.349 Base-Backbone interact. energy: 8.981 local terms energy: -654.061028 where: bonds (distance) C4'-P energy: -110.994 bonds (distance) P-C4' energy: -128.513 flat angles C4'-P-C4' energy: -157.313 flat angles P-C4'-P energy: -90.556 tors. eta vs tors. theta energy: -166.685 Dist. restrs. and SS energy: 55.145 (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: 3 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -2984.627795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2984.627795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3035.710986 (E_RNA) where: Base-Base interactions energy: -2131.474 where: short stacking energy: -900.489 Base-Backbone interact. energy: 0.661 local terms energy: -904.898063 where: bonds (distance) C4'-P energy: -151.932 bonds (distance) P-C4' energy: -147.990 flat angles C4'-P-C4' energy: -199.368 flat angles P-C4'-P energy: -127.888 tors. eta vs tors. theta energy: -277.720 Dist. restrs. and SS energy: 51.083 (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: 1 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -2940.677608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2940.677608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2989.112884 (E_RNA) where: Base-Base interactions energy: -2095.524 where: short stacking energy: -877.556 Base-Backbone interact. energy: -0.856 local terms energy: -892.732353 where: bonds (distance) C4'-P energy: -155.064 bonds (distance) P-C4' energy: -145.672 flat angles C4'-P-C4' energy: -189.065 flat angles P-C4'-P energy: -120.914 tors. eta vs tors. theta energy: -282.017 Dist. restrs. and SS energy: 48.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -2760.736538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2760.736538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2806.081380 (E_RNA) where: Base-Base interactions energy: -1978.830 where: short stacking energy: -815.375 Base-Backbone interact. energy: -0.046 local terms energy: -827.204614 where: bonds (distance) C4'-P energy: -133.911 bonds (distance) P-C4' energy: -157.033 flat angles C4'-P-C4' energy: -173.321 flat angles P-C4'-P energy: -105.573 tors. eta vs tors. theta energy: -257.368 Dist. restrs. and SS energy: 45.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -2705.954969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2705.954969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2748.948316 (E_RNA) where: Base-Base interactions energy: -1911.283 where: short stacking energy: -824.602 Base-Backbone interact. energy: -1.305 local terms energy: -836.360013 where: bonds (distance) C4'-P energy: -135.902 bonds (distance) P-C4' energy: -149.893 flat angles C4'-P-C4' energy: -178.546 flat angles P-C4'-P energy: -109.537 tors. eta vs tors. theta energy: -262.482 Dist. restrs. and SS energy: 42.993 (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: 8 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -2688.173538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2688.173538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2736.006513 (E_RNA) where: Base-Base interactions energy: -1890.412 where: short stacking energy: -792.894 Base-Backbone interact. energy: 2.605 local terms energy: -848.199891 where: bonds (distance) C4'-P energy: -144.013 bonds (distance) P-C4' energy: -157.902 flat angles C4'-P-C4' energy: -168.776 flat angles P-C4'-P energy: -128.754 tors. eta vs tors. theta energy: -248.755 Dist. restrs. and SS energy: 47.833 (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: 4 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -2393.920606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2393.920606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2452.602946 (E_RNA) where: Base-Base interactions energy: -1701.216 where: short stacking energy: -700.202 Base-Backbone interact. energy: -4.289 local terms energy: -747.097968 where: bonds (distance) C4'-P energy: -132.620 bonds (distance) P-C4' energy: -131.667 flat angles C4'-P-C4' energy: -177.132 flat angles P-C4'-P energy: -94.549 tors. eta vs tors. theta energy: -211.131 Dist. restrs. and SS energy: 58.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -2337.247491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2337.247491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2389.088391 (E_RNA) where: Base-Base interactions energy: -1636.507 where: short stacking energy: -682.729 Base-Backbone interact. energy: 4.429 local terms energy: -757.010077 where: bonds (distance) C4'-P energy: -120.273 bonds (distance) P-C4' energy: -157.928 flat angles C4'-P-C4' energy: -167.094 flat angles P-C4'-P energy: -106.082 tors. eta vs tors. theta energy: -205.633 Dist. restrs. and SS energy: 51.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -2182.938978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.938978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.911504 (E_RNA) where: Base-Base interactions energy: -1537.845 where: short stacking energy: -648.420 Base-Backbone interact. energy: 1.736 local terms energy: -696.801667 where: bonds (distance) C4'-P energy: -107.415 bonds (distance) P-C4' energy: -146.856 flat angles C4'-P-C4' energy: -148.057 flat angles P-C4'-P energy: -105.808 tors. eta vs tors. theta energy: -188.665 Dist. restrs. and SS energy: 49.973 (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: 10 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -2115.895801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.895801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.089779 (E_RNA) where: Base-Base interactions energy: -1496.075 where: short stacking energy: -631.030 Base-Backbone interact. energy: -2.417 local terms energy: -671.598426 where: bonds (distance) C4'-P energy: -129.646 bonds (distance) P-C4' energy: -123.818 flat angles C4'-P-C4' energy: -141.458 flat angles P-C4'-P energy: -89.129 tors. eta vs tors. theta energy: -187.547 Dist. restrs. and SS energy: 54.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -1907.140391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.140391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.661236 (E_RNA) where: Base-Base interactions energy: -1355.821 where: short stacking energy: -539.329 Base-Backbone interact. energy: 6.051 local terms energy: -609.891216 where: bonds (distance) C4'-P energy: -108.012 bonds (distance) P-C4' energy: -136.309 flat angles C4'-P-C4' energy: -139.382 flat angles P-C4'-P energy: -81.796 tors. eta vs tors. theta energy: -144.392 Dist. restrs. and SS energy: 52.521 (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: 309 Temperature: 0.900000 Total energy: -2991.043620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2991.043620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3042.431500 (E_RNA) where: Base-Base interactions energy: -2127.583 where: short stacking energy: -871.039 Base-Backbone interact. energy: -2.630 local terms energy: -912.218847 where: bonds (distance) C4'-P energy: -167.627 bonds (distance) P-C4' energy: -149.268 flat angles C4'-P-C4' energy: -190.144 flat angles P-C4'-P energy: -135.865 tors. eta vs tors. theta energy: -269.314 Dist. restrs. and SS energy: 51.388 (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: 309 Temperature: 0.950000 Total energy: -2936.517705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2936.517705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2980.281250 (E_RNA) where: Base-Base interactions energy: -2065.291 where: short stacking energy: -861.675 Base-Backbone interact. energy: -1.401 local terms energy: -913.589395 where: bonds (distance) C4'-P energy: -158.322 bonds (distance) P-C4' energy: -166.959 flat angles C4'-P-C4' energy: -182.178 flat angles P-C4'-P energy: -129.010 tors. eta vs tors. theta energy: -277.121 Dist. restrs. and SS energy: 43.764 (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: 5 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -2792.482793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2792.482793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2833.227851 (E_RNA) where: Base-Base interactions energy: -1950.797 where: short stacking energy: -815.685 Base-Backbone interact. energy: -1.969 local terms energy: -880.461455 where: bonds (distance) C4'-P energy: -151.961 bonds (distance) P-C4' energy: -160.965 flat angles C4'-P-C4' energy: -178.078 flat angles P-C4'-P energy: -126.694 tors. eta vs tors. theta energy: -262.764 Dist. restrs. and SS energy: 40.745 (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: 6 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -2690.310261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2690.310261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2739.471030 (E_RNA) where: Base-Base interactions energy: -1932.354 where: short stacking energy: -824.084 Base-Backbone interact. energy: 2.749 local terms energy: -809.866513 where: bonds (distance) C4'-P energy: -138.416 bonds (distance) P-C4' energy: -143.207 flat angles C4'-P-C4' energy: -156.918 flat angles P-C4'-P energy: -117.496 tors. eta vs tors. theta energy: -253.829 Dist. restrs. and SS energy: 49.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -2695.098679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2695.098679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2747.225958 (E_RNA) where: Base-Base interactions energy: -1896.910 where: short stacking energy: -788.267 Base-Backbone interact. energy: 2.147 local terms energy: -852.463219 where: bonds (distance) C4'-P energy: -148.312 bonds (distance) P-C4' energy: -147.881 flat angles C4'-P-C4' energy: -175.244 flat angles P-C4'-P energy: -129.513 tors. eta vs tors. theta energy: -251.513 Dist. restrs. and SS energy: 52.127 (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: 4 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -2376.461127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2376.461127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2434.539753 (E_RNA) where: Base-Base interactions energy: -1670.528 where: short stacking energy: -724.909 Base-Backbone interact. energy: 2.242 local terms energy: -766.253855 where: bonds (distance) C4'-P energy: -125.926 bonds (distance) P-C4' energy: -155.477 flat angles C4'-P-C4' energy: -148.995 flat angles P-C4'-P energy: -107.555 tors. eta vs tors. theta energy: -228.301 Dist. restrs. and SS energy: 58.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -2271.363992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.363992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2317.621644 (E_RNA) where: Base-Base interactions energy: -1594.746 where: short stacking energy: -685.146 Base-Backbone interact. energy: -1.928 local terms energy: -720.947750 where: bonds (distance) C4'-P energy: -125.059 bonds (distance) P-C4' energy: -133.421 flat angles C4'-P-C4' energy: -161.914 flat angles P-C4'-P energy: -94.295 tors. eta vs tors. theta energy: -206.259 Dist. restrs. and SS energy: 46.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -2170.677737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.677737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.700268 (E_RNA) where: Base-Base interactions energy: -1502.980 where: short stacking energy: -647.391 Base-Backbone interact. energy: -0.322 local terms energy: -716.398207 where: bonds (distance) C4'-P energy: -147.398 bonds (distance) P-C4' energy: -133.953 flat angles C4'-P-C4' energy: -135.400 flat angles P-C4'-P energy: -106.912 tors. eta vs tors. theta energy: -192.736 Dist. restrs. and SS energy: 49.023 (S_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: 309 Temperature: 1.300000 Total energy: -2099.883245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.883245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.187905 (E_RNA) where: Base-Base interactions energy: -1517.437 where: short stacking energy: -617.068 Base-Backbone interact. energy: 4.109 local terms energy: -628.860514 where: bonds (distance) C4'-P energy: -110.969 bonds (distance) P-C4' energy: -111.612 flat angles C4'-P-C4' energy: -143.910 flat angles P-C4'-P energy: -97.094 tors. eta vs tors. theta energy: -165.276 Dist. restrs. and SS energy: 42.305 (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: 7 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -1836.772834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.772834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.386502 (E_RNA) where: Base-Base interactions energy: -1283.260 where: short stacking energy: -514.242 Base-Backbone interact. energy: 0.566 local terms energy: -615.692691 where: bonds (distance) C4'-P energy: -147.959 bonds (distance) P-C4' energy: -128.902 flat angles C4'-P-C4' energy: -120.182 flat angles P-C4'-P energy: -88.536 tors. eta vs tors. theta energy: -130.114 Dist. restrs. and SS energy: 61.614 (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: 3 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -2975.973505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2975.973505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3025.585455 (E_RNA) where: Base-Base interactions energy: -2120.754 where: short stacking energy: -883.401 Base-Backbone interact. energy: -2.443 local terms energy: -902.388311 where: bonds (distance) C4'-P energy: -143.426 bonds (distance) P-C4' energy: -161.834 flat angles C4'-P-C4' energy: -191.803 flat angles P-C4'-P energy: -130.462 tors. eta vs tors. theta energy: -274.864 Dist. restrs. and SS energy: 49.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -2862.878614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2862.878614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2910.101940 (E_RNA) where: Base-Base interactions energy: -2019.962 where: short stacking energy: -836.815 Base-Backbone interact. energy: 0.007 local terms energy: -890.147067 where: bonds (distance) C4'-P energy: -150.037 bonds (distance) P-C4' energy: -154.266 flat angles C4'-P-C4' energy: -180.921 flat angles P-C4'-P energy: -132.870 tors. eta vs tors. theta energy: -272.053 Dist. restrs. and SS energy: 47.223 (S_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: 310 Temperature: 1.000000 Total energy: -2779.244245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2779.244245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2823.004307 (E_RNA) where: Base-Base interactions energy: -1966.165 where: short stacking energy: -829.459 Base-Backbone interact. energy: -3.411 local terms energy: -853.428792 where: bonds (distance) C4'-P energy: -163.662 bonds (distance) P-C4' energy: -134.286 flat angles C4'-P-C4' energy: -174.942 flat angles P-C4'-P energy: -119.439 tors. eta vs tors. theta energy: -261.099 Dist. restrs. and SS energy: 43.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -2714.289810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2714.289810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2759.238414 (E_RNA) where: Base-Base interactions energy: -1928.583 where: short stacking energy: -810.093 Base-Backbone interact. energy: 0.035 local terms energy: -830.690473 where: bonds (distance) C4'-P energy: -134.122 bonds (distance) P-C4' energy: -146.376 flat angles C4'-P-C4' energy: -168.829 flat angles P-C4'-P energy: -131.962 tors. eta vs tors. theta energy: -249.401 Dist. restrs. and SS energy: 44.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -2647.170054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2647.170054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2697.076915 (E_RNA) where: Base-Base interactions energy: -1901.931 where: short stacking energy: -784.409 Base-Backbone interact. energy: -1.607 local terms energy: -793.539514 where: bonds (distance) C4'-P energy: -120.969 bonds (distance) P-C4' energy: -132.811 flat angles C4'-P-C4' energy: -180.717 flat angles P-C4'-P energy: -115.311 tors. eta vs tors. theta energy: -243.731 Dist. restrs. and SS energy: 49.907 (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: 310 Temperature: 1.150000 Total energy: -2412.337007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2412.337007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2471.130966 (E_RNA) where: Base-Base interactions energy: -1693.035 where: short stacking energy: -723.033 Base-Backbone interact. energy: -5.644 local terms energy: -772.452408 where: bonds (distance) C4'-P energy: -147.268 bonds (distance) P-C4' energy: -136.198 flat angles C4'-P-C4' energy: -165.617 flat angles P-C4'-P energy: -112.429 tors. eta vs tors. theta energy: -210.940 Dist. restrs. and SS energy: 58.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -2248.122091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.122091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.626480 (E_RNA) where: Base-Base interactions energy: -1595.050 where: short stacking energy: -678.069 Base-Backbone interact. energy: -1.880 local terms energy: -708.695836 where: bonds (distance) C4'-P energy: -110.101 bonds (distance) P-C4' energy: -135.485 flat angles C4'-P-C4' energy: -157.724 flat angles P-C4'-P energy: -92.565 tors. eta vs tors. theta energy: -212.821 Dist. restrs. and SS energy: 57.504 (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: 2 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -2213.067678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.067678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.074422 (E_RNA) where: Base-Base interactions energy: -1546.259 where: short stacking energy: -654.839 Base-Backbone interact. energy: -1.426 local terms energy: -709.389456 where: bonds (distance) C4'-P energy: -149.497 bonds (distance) P-C4' energy: -122.097 flat angles C4'-P-C4' energy: -156.469 flat angles P-C4'-P energy: -89.653 tors. eta vs tors. theta energy: -191.674 Dist. restrs. and SS energy: 44.007 (S_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: 310 Temperature: 1.300000 Total energy: -2007.792821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.792821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.943334 (E_RNA) where: Base-Base interactions energy: -1449.236 where: short stacking energy: -618.542 Base-Backbone interact. energy: 11.625 local terms energy: -621.331734 where: bonds (distance) C4'-P energy: -115.518 bonds (distance) P-C4' energy: -117.171 flat angles C4'-P-C4' energy: -139.559 flat angles P-C4'-P energy: -81.905 tors. eta vs tors. theta energy: -167.178 Dist. restrs. and SS energy: 51.151 (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: 7 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -1868.205889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.205889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.193988 (E_RNA) where: Base-Base interactions energy: -1284.739 where: short stacking energy: -516.132 Base-Backbone interact. energy: -8.563 local terms energy: -635.892432 where: bonds (distance) C4'-P energy: -110.753 bonds (distance) P-C4' energy: -133.388 flat angles C4'-P-C4' energy: -131.453 flat angles P-C4'-P energy: -103.884 tors. eta vs tors. theta energy: -156.415 Dist. restrs. and SS energy: 60.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -2971.009361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2971.009361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3018.549492 (E_RNA) where: Base-Base interactions energy: -2089.137 where: short stacking energy: -868.922 Base-Backbone interact. energy: -5.103 local terms energy: -924.308867 where: bonds (distance) C4'-P energy: -161.872 bonds (distance) P-C4' energy: -151.200 flat angles C4'-P-C4' energy: -199.494 flat angles P-C4'-P energy: -137.007 tors. eta vs tors. theta energy: -274.736 Dist. restrs. and SS energy: 47.540 (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: 311 Temperature: 0.950000 Total energy: -2893.380704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2893.380704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2936.875121 (E_RNA) where: Base-Base interactions energy: -2033.104 where: short stacking energy: -863.926 Base-Backbone interact. energy: -2.430 local terms energy: -901.340781 where: bonds (distance) C4'-P energy: -160.884 bonds (distance) P-C4' energy: -154.023 flat angles C4'-P-C4' energy: -186.188 flat angles P-C4'-P energy: -133.198 tors. eta vs tors. theta energy: -267.048 Dist. restrs. and SS energy: 43.494 (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: 5 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -2802.348214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2802.348214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2851.934389 (E_RNA) where: Base-Base interactions energy: -1976.290 where: short stacking energy: -833.151 Base-Backbone interact. energy: 6.237 local terms energy: -881.881542 where: bonds (distance) C4'-P energy: -150.191 bonds (distance) P-C4' energy: -159.610 flat angles C4'-P-C4' energy: -192.018 flat angles P-C4'-P energy: -120.720 tors. eta vs tors. theta energy: -259.343 Dist. restrs. and SS energy: 49.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -2711.214259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2711.214259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2760.081937 (E_RNA) where: Base-Base interactions energy: -1920.894 where: short stacking energy: -794.253 Base-Backbone interact. energy: -3.150 local terms energy: -836.038138 where: bonds (distance) C4'-P energy: -164.453 bonds (distance) P-C4' energy: -142.731 flat angles C4'-P-C4' energy: -184.171 flat angles P-C4'-P energy: -93.250 tors. eta vs tors. theta energy: -251.434 Dist. restrs. and SS energy: 48.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -2605.342891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2605.342891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2655.059842 (E_RNA) where: Base-Base interactions energy: -1867.935 where: short stacking energy: -771.994 Base-Backbone interact. energy: -0.261 local terms energy: -786.864631 where: bonds (distance) C4'-P energy: -132.712 bonds (distance) P-C4' energy: -130.521 flat angles C4'-P-C4' energy: -154.937 flat angles P-C4'-P energy: -129.197 tors. eta vs tors. theta energy: -239.497 Dist. restrs. and SS energy: 49.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -2373.658453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2373.658453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2431.048238 (E_RNA) where: Base-Base interactions energy: -1669.254 where: short stacking energy: -691.040 Base-Backbone interact. energy: -0.798 local terms energy: -760.996739 where: bonds (distance) C4'-P energy: -135.858 bonds (distance) P-C4' energy: -151.210 flat angles C4'-P-C4' energy: -169.396 flat angles P-C4'-P energy: -95.648 tors. eta vs tors. theta energy: -208.886 Dist. restrs. and SS energy: 57.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -2270.046003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.046003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2321.062081 (E_RNA) where: Base-Base interactions energy: -1591.499 where: short stacking energy: -683.593 Base-Backbone interact. energy: -2.684 local terms energy: -726.878511 where: bonds (distance) C4'-P energy: -126.429 bonds (distance) P-C4' energy: -130.488 flat angles C4'-P-C4' energy: -158.525 flat angles P-C4'-P energy: -101.939 tors. eta vs tors. theta energy: -209.496 Dist. restrs. and SS energy: 51.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -2185.756080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.756080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.917524 (E_RNA) where: Base-Base interactions energy: -1523.605 where: short stacking energy: -625.399 Base-Backbone interact. energy: -2.308 local terms energy: -709.005009 where: bonds (distance) C4'-P energy: -134.822 bonds (distance) P-C4' energy: -124.246 flat angles C4'-P-C4' energy: -167.720 flat angles P-C4'-P energy: -99.154 tors. eta vs tors. theta energy: -183.064 Dist. restrs. and SS energy: 49.161 (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: 9 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -2002.722632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.722632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.174998 (E_RNA) where: Base-Base interactions energy: -1388.201 where: short stacking energy: -551.973 Base-Backbone interact. energy: -2.738 local terms energy: -663.236067 where: bonds (distance) C4'-P energy: -124.685 bonds (distance) P-C4' energy: -142.255 flat angles C4'-P-C4' energy: -138.326 flat angles P-C4'-P energy: -99.945 tors. eta vs tors. theta energy: -158.025 Dist. restrs. and SS energy: 51.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -1918.775784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.775784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.544992 (E_RNA) where: Base-Base interactions energy: -1322.381 where: short stacking energy: -525.904 Base-Backbone interact. energy: 1.360 local terms energy: -668.523929 where: bonds (distance) C4'-P energy: -127.276 bonds (distance) P-C4' energy: -137.877 flat angles C4'-P-C4' energy: -155.767 flat angles P-C4'-P energy: -87.597 tors. eta vs tors. theta energy: -160.007 Dist. restrs. and SS energy: 70.769 (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: 3 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -2971.446666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2971.446666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3021.603228 (E_RNA) where: Base-Base interactions energy: -2085.716 where: short stacking energy: -894.938 Base-Backbone interact. energy: -2.646 local terms energy: -933.240761 where: bonds (distance) C4'-P energy: -158.412 bonds (distance) P-C4' energy: -167.821 flat angles C4'-P-C4' energy: -200.198 flat angles P-C4'-P energy: -127.879 tors. eta vs tors. theta energy: -278.932 Dist. restrs. and SS energy: 50.157 (S_DIST_RNA) chem. 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: -2848.439473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2848.439473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2894.830909 (E_RNA) where: Base-Base interactions energy: -2013.151 where: short stacking energy: -832.932 Base-Backbone interact. energy: 3.360 local terms energy: -885.040075 where: bonds (distance) C4'-P energy: -142.761 bonds (distance) P-C4' energy: -166.834 flat angles C4'-P-C4' energy: -189.926 flat angles P-C4'-P energy: -124.099 tors. eta vs tors. theta energy: -261.420 Dist. restrs. and SS energy: 46.391 (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: 5 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -2794.839144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2794.839144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2843.181144 (E_RNA) where: Base-Base interactions energy: -1983.275 where: short stacking energy: -826.688 Base-Backbone interact. energy: -1.459 local terms energy: -858.447471 where: bonds (distance) C4'-P energy: -143.011 bonds (distance) P-C4' energy: -154.005 flat angles C4'-P-C4' energy: -173.988 flat angles P-C4'-P energy: -131.095 tors. eta vs tors. theta energy: -256.350 Dist. restrs. and SS energy: 48.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -2692.388115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2692.388115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2737.237683 (E_RNA) where: Base-Base interactions energy: -1905.165 where: short stacking energy: -776.390 Base-Backbone interact. energy: -1.103 local terms energy: -830.969898 where: bonds (distance) C4'-P energy: -147.191 bonds (distance) P-C4' energy: -153.708 flat angles C4'-P-C4' energy: -172.153 flat angles P-C4'-P energy: -112.013 tors. eta vs tors. theta energy: -245.905 Dist. restrs. and SS energy: 44.850 (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: 8 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -2647.448416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2647.448416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2697.908837 (E_RNA) where: Base-Base interactions energy: -1889.868 where: short stacking energy: -797.617 Base-Backbone interact. energy: -0.434 local terms energy: -807.606213 where: bonds (distance) C4'-P energy: -149.421 bonds (distance) P-C4' energy: -130.735 flat angles C4'-P-C4' energy: -173.741 flat angles P-C4'-P energy: -106.691 tors. eta vs tors. theta energy: -247.017 Dist. restrs. and SS energy: 50.460 (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: 4 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -2369.456742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2369.456742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2427.925632 (E_RNA) where: Base-Base interactions energy: -1685.851 where: short stacking energy: -693.021 Base-Backbone interact. energy: -3.943 local terms energy: -738.131663 where: bonds (distance) C4'-P energy: -147.177 bonds (distance) P-C4' energy: -126.467 flat angles C4'-P-C4' energy: -169.127 flat angles P-C4'-P energy: -85.936 tors. eta vs tors. theta energy: -209.425 Dist. restrs. and SS energy: 58.469 (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: 2 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -2360.739060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2360.739060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2409.213769 (E_RNA) where: Base-Base interactions energy: -1639.222 where: short stacking energy: -724.641 Base-Backbone interact. energy: 0.466 local terms energy: -770.457539 where: bonds (distance) C4'-P energy: -128.524 bonds (distance) P-C4' energy: -146.702 flat angles C4'-P-C4' energy: -166.357 flat angles P-C4'-P energy: -107.992 tors. eta vs tors. theta energy: -220.884 Dist. restrs. and SS energy: 48.475 (S_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: 312 Temperature: 1.250000 Total energy: -2187.570477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.570477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.241557 (E_RNA) where: Base-Base interactions energy: -1513.400 where: short stacking energy: -662.857 Base-Backbone interact. energy: -3.391 local terms energy: -723.450769 where: bonds (distance) C4'-P energy: -127.060 bonds (distance) P-C4' energy: -119.179 flat angles C4'-P-C4' energy: -158.635 flat angles P-C4'-P energy: -105.713 tors. eta vs tors. theta energy: -212.864 Dist. restrs. and SS energy: 52.671 (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: 7 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -1927.663591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.663591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.309015 (E_RNA) where: Base-Base interactions energy: -1349.455 where: short stacking energy: -564.221 Base-Backbone interact. energy: -1.325 local terms energy: -627.529190 where: bonds (distance) C4'-P energy: -123.114 bonds (distance) P-C4' energy: -129.884 flat angles C4'-P-C4' energy: -138.952 flat angles P-C4'-P energy: -85.466 tors. eta vs tors. theta energy: -150.114 Dist. restrs. and SS energy: 50.645 (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: 9 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -1932.866741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.866741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.749284 (E_RNA) where: Base-Base interactions energy: -1356.096 where: short stacking energy: -557.763 Base-Backbone interact. energy: -3.402 local terms energy: -631.251532 where: bonds (distance) C4'-P energy: -135.065 bonds (distance) P-C4' energy: -112.689 flat angles C4'-P-C4' energy: -136.887 flat angles P-C4'-P energy: -93.055 tors. eta vs tors. theta energy: -153.555 Dist. restrs. and SS energy: 57.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -2978.938119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2978.938119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3028.025592 (E_RNA) where: Base-Base interactions energy: -2143.871 where: short stacking energy: -884.708 Base-Backbone interact. energy: -5.024 local terms energy: -879.131027 where: bonds (distance) C4'-P energy: -136.683 bonds (distance) P-C4' energy: -157.089 flat angles C4'-P-C4' energy: -184.431 flat angles P-C4'-P energy: -128.855 tors. eta vs tors. theta energy: -272.074 Dist. restrs. and SS energy: 49.087 (S_DIST_RNA) chem. 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: -2889.263986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2889.263986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2933.307881 (E_RNA) where: Base-Base interactions energy: -2050.230 where: short stacking energy: -837.443 Base-Backbone interact. energy: -1.707 local terms energy: -881.370441 where: bonds (distance) C4'-P energy: -145.250 bonds (distance) P-C4' energy: -163.740 flat angles C4'-P-C4' energy: -174.179 flat angles P-C4'-P energy: -136.142 tors. eta vs tors. theta energy: -262.060 Dist. restrs. and SS energy: 44.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -2777.629355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2777.629355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2827.213590 (E_RNA) where: Base-Base interactions energy: -1992.962 where: short stacking energy: -831.381 Base-Backbone interact. energy: 1.726 local terms energy: -835.977881 where: bonds (distance) C4'-P energy: -154.334 bonds (distance) P-C4' energy: -133.992 flat angles C4'-P-C4' energy: -179.756 flat angles P-C4'-P energy: -115.061 tors. eta vs tors. theta energy: -252.835 Dist. restrs. and SS energy: 49.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -2688.141947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2688.141947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2733.448366 (E_RNA) where: Base-Base interactions energy: -1893.078 where: short stacking energy: -778.218 Base-Backbone interact. energy: -1.860 local terms energy: -838.510443 where: bonds (distance) C4'-P energy: -124.704 bonds (distance) P-C4' energy: -153.656 flat angles C4'-P-C4' energy: -180.242 flat angles P-C4'-P energy: -126.774 tors. eta vs tors. theta energy: -253.134 Dist. restrs. and SS energy: 45.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -2645.156270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2645.156270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2697.395583 (E_RNA) where: Base-Base interactions energy: -1893.213 where: short stacking energy: -805.035 Base-Backbone interact. energy: 0.628 local terms energy: -804.810743 where: bonds (distance) C4'-P energy: -140.750 bonds (distance) P-C4' energy: -137.075 flat angles C4'-P-C4' energy: -184.719 flat angles P-C4'-P energy: -96.123 tors. eta vs tors. theta energy: -246.144 Dist. restrs. and SS energy: 52.239 (S_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: 313 Temperature: 1.150000 Total energy: -2410.355070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.355070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2470.464169 (E_RNA) where: Base-Base interactions energy: -1720.445 where: short stacking energy: -718.623 Base-Backbone interact. energy: 1.459 local terms energy: -751.477607 where: bonds (distance) C4'-P energy: -136.581 bonds (distance) P-C4' energy: -132.215 flat angles C4'-P-C4' energy: -160.027 flat angles P-C4'-P energy: -108.144 tors. eta vs tors. theta energy: -214.510 Dist. restrs. and SS energy: 60.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -2337.584585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2337.584585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2383.815848 (E_RNA) where: Base-Base interactions energy: -1637.668 where: short stacking energy: -717.406 Base-Backbone interact. energy: -2.457 local terms energy: -743.691402 where: bonds (distance) C4'-P energy: -129.193 bonds (distance) P-C4' energy: -125.775 flat angles C4'-P-C4' energy: -154.786 flat angles P-C4'-P energy: -117.312 tors. eta vs tors. theta energy: -216.626 Dist. restrs. and SS energy: 46.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -2229.106141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.106141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.657126 (E_RNA) where: Base-Base interactions energy: -1586.432 where: short stacking energy: -655.299 Base-Backbone interact. energy: -0.097 local terms energy: -688.127531 where: bonds (distance) C4'-P energy: -115.276 bonds (distance) P-C4' energy: -132.854 flat angles C4'-P-C4' energy: -144.387 flat angles P-C4'-P energy: -93.291 tors. eta vs tors. theta energy: -202.320 Dist. restrs. and SS energy: 45.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -2023.998221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.998221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.911368 (E_RNA) where: Base-Base interactions energy: -1436.954 where: short stacking energy: -591.790 Base-Backbone interact. energy: -3.659 local terms energy: -633.298297 where: bonds (distance) C4'-P energy: -106.972 bonds (distance) P-C4' energy: -115.261 flat angles C4'-P-C4' energy: -157.894 flat angles P-C4'-P energy: -87.401 tors. eta vs tors. theta energy: -165.771 Dist. restrs. and SS energy: 49.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -1845.324498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.324498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.977035 (E_RNA) where: Base-Base interactions energy: -1362.991 where: short stacking energy: -570.327 Base-Backbone interact. energy: 6.046 local terms energy: -544.031225 where: bonds (distance) C4'-P energy: -104.944 bonds (distance) P-C4' energy: -98.334 flat angles C4'-P-C4' energy: -120.462 flat angles P-C4'-P energy: -74.178 tors. eta vs tors. theta energy: -146.114 Dist. restrs. and SS energy: 55.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -2942.297183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2942.297183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2992.063088 (E_RNA) where: Base-Base interactions energy: -2056.683 where: short stacking energy: -860.108 Base-Backbone interact. energy: -5.625 local terms energy: -929.754893 where: bonds (distance) C4'-P energy: -158.169 bonds (distance) P-C4' energy: -171.013 flat angles C4'-P-C4' energy: -204.861 flat angles P-C4'-P energy: -125.245 tors. eta vs tors. theta energy: -270.467 Dist. restrs. and SS energy: 49.766 (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: 314 Temperature: 0.950000 Total energy: -2844.594222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2844.594222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2887.214304 (E_RNA) where: Base-Base interactions energy: -2001.019 where: short stacking energy: -841.932 Base-Backbone interact. energy: -2.720 local terms energy: -883.475555 where: bonds (distance) C4'-P energy: -149.710 bonds (distance) P-C4' energy: -154.684 flat angles C4'-P-C4' energy: -183.770 flat angles P-C4'-P energy: -139.508 tors. eta vs tors. theta energy: -255.803 Dist. restrs. and SS energy: 42.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -2743.928735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2743.928735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2782.992663 (E_RNA) where: Base-Base interactions energy: -1949.421 where: short stacking energy: -835.076 Base-Backbone interact. energy: -1.320 local terms energy: -832.251491 where: bonds (distance) C4'-P energy: -130.594 bonds (distance) P-C4' energy: -155.541 flat angles C4'-P-C4' energy: -171.247 flat angles P-C4'-P energy: -114.984 tors. eta vs tors. theta energy: -259.886 Dist. restrs. and SS energy: 39.064 (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: 5 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -2713.246746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2713.246746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2763.470854 (E_RNA) where: Base-Base interactions energy: -1933.092 where: short stacking energy: -807.375 Base-Backbone interact. energy: -0.634 local terms energy: -829.744539 where: bonds (distance) C4'-P energy: -141.472 bonds (distance) P-C4' energy: -160.326 flat angles C4'-P-C4' energy: -172.254 flat angles P-C4'-P energy: -108.711 tors. eta vs tors. theta energy: -246.982 Dist. restrs. and SS energy: 50.224 (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: 8 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -2662.012092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2662.012092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2713.956595 (E_RNA) where: Base-Base interactions energy: -1878.892 where: short stacking energy: -791.798 Base-Backbone interact. energy: -1.129 local terms energy: -833.935930 where: bonds (distance) C4'-P energy: -153.927 bonds (distance) P-C4' energy: -141.341 flat angles C4'-P-C4' energy: -172.824 flat angles P-C4'-P energy: -112.963 tors. eta vs tors. theta energy: -252.881 Dist. restrs. and SS energy: 51.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -2409.826751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2409.826751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2471.925368 (E_RNA) where: Base-Base interactions energy: -1718.213 where: short stacking energy: -719.246 Base-Backbone interact. energy: -2.199 local terms energy: -751.512937 where: bonds (distance) C4'-P energy: -119.264 bonds (distance) P-C4' energy: -157.418 flat angles C4'-P-C4' energy: -156.225 flat angles P-C4'-P energy: -98.073 tors. eta vs tors. theta energy: -220.533 Dist. restrs. and SS energy: 62.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -2347.687672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2347.687672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2395.377257 (E_RNA) where: Base-Base interactions energy: -1653.148 where: short stacking energy: -703.378 Base-Backbone interact. energy: 2.244 local terms energy: -744.472663 where: bonds (distance) C4'-P energy: -118.659 bonds (distance) P-C4' energy: -152.657 flat angles C4'-P-C4' energy: -164.546 flat angles P-C4'-P energy: -102.802 tors. eta vs tors. theta energy: -205.808 Dist. restrs. and SS energy: 47.690 (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: 10 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -2229.318210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.318210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.971497 (E_RNA) where: Base-Base interactions energy: -1552.600 where: short stacking energy: -661.626 Base-Backbone interact. energy: -1.913 local terms energy: -732.458240 where: bonds (distance) C4'-P energy: -137.928 bonds (distance) P-C4' energy: -137.162 flat angles C4'-P-C4' energy: -158.578 flat angles P-C4'-P energy: -90.555 tors. eta vs tors. theta energy: -208.236 Dist. restrs. and SS energy: 57.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -2018.031206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.031206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.541740 (E_RNA) where: Base-Base interactions energy: -1413.626 where: short stacking energy: -616.501 Base-Backbone interact. energy: -2.107 local terms energy: -655.809079 where: bonds (distance) C4'-P energy: -136.457 bonds (distance) P-C4' energy: -128.402 flat angles C4'-P-C4' energy: -147.641 flat angles P-C4'-P energy: -85.843 tors. eta vs tors. theta energy: -157.466 Dist. restrs. and SS energy: 53.511 (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: 9 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -1830.086279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.086279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.274438 (E_RNA) where: Base-Base interactions energy: -1278.582 where: short stacking energy: -516.146 Base-Backbone interact. energy: 2.335 local terms energy: -627.026547 where: bonds (distance) C4'-P energy: -105.898 bonds (distance) P-C4' energy: -130.287 flat angles C4'-P-C4' energy: -155.642 flat angles P-C4'-P energy: -85.160 tors. eta vs tors. theta energy: -150.039 Dist. restrs. and SS energy: 73.188 (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: 3 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -2963.970130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2963.970130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3012.977311 (E_RNA) where: Base-Base interactions energy: -2087.994 where: short stacking energy: -853.495 Base-Backbone interact. energy: -1.972 local terms energy: -923.011483 where: bonds (distance) C4'-P energy: -171.727 bonds (distance) P-C4' energy: -161.108 flat angles C4'-P-C4' energy: -184.508 flat angles P-C4'-P energy: -132.783 tors. eta vs tors. theta energy: -272.886 Dist. restrs. and SS energy: 49.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -2865.716468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2865.716468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2912.380250 (E_RNA) where: Base-Base interactions energy: -2037.023 where: short stacking energy: -860.245 Base-Backbone interact. energy: -2.968 local terms energy: -872.388636 where: bonds (distance) C4'-P energy: -142.271 bonds (distance) P-C4' energy: -160.637 flat angles C4'-P-C4' energy: -184.899 flat angles P-C4'-P energy: -113.884 tors. eta vs tors. theta energy: -270.698 Dist. restrs. and SS energy: 46.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -2733.526802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2733.526802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2773.892036 (E_RNA) where: Base-Base interactions energy: -1944.593 where: short stacking energy: -826.479 Base-Backbone interact. energy: 5.757 local terms energy: -835.055830 where: bonds (distance) C4'-P energy: -141.268 bonds (distance) P-C4' energy: -141.769 flat angles C4'-P-C4' energy: -186.538 flat angles P-C4'-P energy: -106.916 tors. eta vs tors. theta energy: -258.565 Dist. restrs. and SS energy: 40.365 (S_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: 315 Temperature: 1.050000 Total energy: -2696.238464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2696.238464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2747.424519 (E_RNA) where: Base-Base interactions energy: -1881.096 where: short stacking energy: -803.359 Base-Backbone interact. energy: 1.321 local terms energy: -867.649796 where: bonds (distance) C4'-P energy: -161.219 bonds (distance) P-C4' energy: -144.742 flat angles C4'-P-C4' energy: -174.020 flat angles P-C4'-P energy: -139.876 tors. eta vs tors. theta energy: -247.793 Dist. restrs. and SS energy: 51.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -2650.941854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2650.941854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2704.704088 (E_RNA) where: Base-Base interactions energy: -1857.643 where: short stacking energy: -775.964 Base-Backbone interact. energy: -1.611 local terms energy: -845.450202 where: bonds (distance) C4'-P energy: -140.514 bonds (distance) P-C4' energy: -148.430 flat angles C4'-P-C4' energy: -186.533 flat angles P-C4'-P energy: -120.156 tors. eta vs tors. theta energy: -249.817 Dist. restrs. and SS energy: 53.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -2436.651207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.651207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2487.144031 (E_RNA) where: Base-Base interactions energy: -1695.744 where: short stacking energy: -765.674 Base-Backbone interact. energy: -2.962 local terms energy: -788.438027 where: bonds (distance) C4'-P energy: -144.848 bonds (distance) P-C4' energy: -127.210 flat angles C4'-P-C4' energy: -173.414 flat angles P-C4'-P energy: -97.976 tors. eta vs tors. theta energy: -244.990 Dist. restrs. and SS energy: 50.493 (S_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: 315 Temperature: 1.200000 Total energy: -2302.993974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.993974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2367.048524 (E_RNA) where: Base-Base interactions energy: -1645.501 where: short stacking energy: -683.123 Base-Backbone interact. energy: 5.102 local terms energy: -726.649380 where: bonds (distance) C4'-P energy: -133.518 bonds (distance) P-C4' energy: -127.750 flat angles C4'-P-C4' energy: -163.415 flat angles P-C4'-P energy: -104.053 tors. eta vs tors. theta energy: -197.913 Dist. restrs. and SS energy: 64.055 (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: 315 Temperature: 1.250000 Total energy: -2208.583809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.583809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.207047 (E_RNA) where: Base-Base interactions energy: -1582.479 where: short stacking energy: -657.488 Base-Backbone interact. energy: 2.339 local terms energy: -676.066947 where: bonds (distance) C4'-P energy: -126.386 bonds (distance) P-C4' energy: -122.529 flat angles C4'-P-C4' energy: -150.342 flat angles P-C4'-P energy: -77.475 tors. eta vs tors. theta energy: -199.336 Dist. restrs. and SS energy: 47.623 (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: 7 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -2031.726076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.726076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.833125 (E_RNA) where: Base-Base interactions energy: -1457.975 where: short stacking energy: -598.532 Base-Backbone interact. energy: -0.229 local terms energy: -627.629105 where: bonds (distance) C4'-P energy: -109.097 bonds (distance) P-C4' energy: -113.969 flat angles C4'-P-C4' energy: -142.194 flat angles P-C4'-P energy: -98.926 tors. eta vs tors. theta energy: -163.443 Dist. restrs. and SS energy: 54.107 (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: 9 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -1757.353285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.353285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.670914 (E_RNA) where: Base-Base interactions energy: -1236.402 where: short stacking energy: -510.079 Base-Backbone interact. energy: 6.021 local terms energy: -580.290116 where: bonds (distance) C4'-P energy: -109.367 bonds (distance) P-C4' energy: -124.901 flat angles C4'-P-C4' energy: -138.389 flat angles P-C4'-P energy: -74.017 tors. eta vs tors. theta energy: -133.615 Dist. restrs. and SS energy: 53.318 (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: 3 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -2990.154730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2990.154730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3039.376929 (E_RNA) where: Base-Base interactions energy: -2115.084 where: short stacking energy: -884.852 Base-Backbone interact. energy: -3.921 local terms energy: -920.372262 where: bonds (distance) C4'-P energy: -153.477 bonds (distance) P-C4' energy: -155.029 flat angles C4'-P-C4' energy: -192.301 flat angles P-C4'-P energy: -148.433 tors. eta vs tors. theta energy: -271.133 Dist. restrs. and SS energy: 49.222 (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: 316 Temperature: 0.950000 Total energy: -2877.509106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2877.509106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2923.340072 (E_RNA) where: Base-Base interactions energy: -2017.883 where: short stacking energy: -877.079 Base-Backbone interact. energy: -1.187 local terms energy: -904.269820 where: bonds (distance) C4'-P energy: -156.745 bonds (distance) P-C4' energy: -157.852 flat angles C4'-P-C4' energy: -195.009 flat angles P-C4'-P energy: -123.063 tors. eta vs tors. theta energy: -271.601 Dist. restrs. and SS energy: 45.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -2719.518695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2719.518695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2767.800169 (E_RNA) where: Base-Base interactions energy: -1942.069 where: short stacking energy: -792.311 Base-Backbone interact. energy: 2.925 local terms energy: -828.656717 where: bonds (distance) C4'-P energy: -141.642 bonds (distance) P-C4' energy: -161.637 flat angles C4'-P-C4' energy: -163.304 flat angles P-C4'-P energy: -119.770 tors. eta vs tors. theta energy: -242.304 Dist. restrs. and SS energy: 48.281 (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: 5 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -2663.926023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2663.926023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2716.924966 (E_RNA) where: Base-Base interactions energy: -1897.784 where: short stacking energy: -789.555 Base-Backbone interact. energy: -2.178 local terms energy: -816.963010 where: bonds (distance) C4'-P energy: -127.343 bonds (distance) P-C4' energy: -143.100 flat angles C4'-P-C4' energy: -184.439 flat angles P-C4'-P energy: -125.280 tors. eta vs tors. theta energy: -236.800 Dist. restrs. and SS energy: 52.999 (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: 8 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -2662.651755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2662.651755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2715.593475 (E_RNA) where: Base-Base interactions energy: -1885.805 where: short stacking energy: -784.187 Base-Backbone interact. energy: -3.959 local terms energy: -825.830144 where: bonds (distance) C4'-P energy: -145.735 bonds (distance) P-C4' energy: -147.749 flat angles C4'-P-C4' energy: -173.947 flat angles P-C4'-P energy: -112.945 tors. eta vs tors. theta energy: -245.454 Dist. restrs. and SS energy: 52.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -2389.226918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2389.226918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2435.487406 (E_RNA) where: Base-Base interactions energy: -1697.528 where: short stacking energy: -713.207 Base-Backbone interact. energy: -1.168 local terms energy: -736.791861 where: bonds (distance) C4'-P energy: -134.344 bonds (distance) P-C4' energy: -133.286 flat angles C4'-P-C4' energy: -158.653 flat angles P-C4'-P energy: -95.573 tors. eta vs tors. theta energy: -214.936 Dist. restrs. and SS energy: 46.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -2260.799740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.799740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.135810 (E_RNA) where: Base-Base interactions energy: -1608.218 where: short stacking energy: -677.370 Base-Backbone interact. energy: -5.534 local terms energy: -702.384116 where: bonds (distance) C4'-P energy: -136.214 bonds (distance) P-C4' energy: -115.976 flat angles C4'-P-C4' energy: -156.090 flat angles P-C4'-P energy: -91.947 tors. eta vs tors. theta energy: -202.158 Dist. restrs. and SS energy: 55.336 (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: 4 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -2221.228345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.228345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.623667 (E_RNA) where: Base-Base interactions energy: -1607.804 where: short stacking energy: -666.563 Base-Backbone interact. energy: 7.326 local terms energy: -687.145977 where: bonds (distance) C4'-P energy: -131.524 bonds (distance) P-C4' energy: -134.313 flat angles C4'-P-C4' energy: -144.161 flat angles P-C4'-P energy: -100.204 tors. eta vs tors. theta energy: -176.944 Dist. restrs. and SS energy: 66.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -2041.100851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.100851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.032125 (E_RNA) where: Base-Base interactions energy: -1425.021 where: short stacking energy: -577.075 Base-Backbone interact. energy: -0.627 local terms energy: -670.384394 where: bonds (distance) C4'-P energy: -113.351 bonds (distance) P-C4' energy: -156.779 flat angles C4'-P-C4' energy: -129.572 flat angles P-C4'-P energy: -101.994 tors. eta vs tors. theta energy: -168.688 Dist. restrs. and SS energy: 54.931 (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: 9 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -1806.370540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.370540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.893448 (E_RNA) where: Base-Base interactions energy: -1283.033 where: short stacking energy: -535.553 Base-Backbone interact. energy: -1.605 local terms energy: -585.254509 where: bonds (distance) C4'-P energy: -115.702 bonds (distance) P-C4' energy: -116.500 flat angles C4'-P-C4' energy: -121.954 flat angles P-C4'-P energy: -76.442 tors. eta vs tors. theta energy: -154.656 Dist. restrs. and SS energy: 63.523 (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: 3 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -2986.801579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2986.801579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3035.959159 (E_RNA) where: Base-Base interactions energy: -2110.960 where: short stacking energy: -874.042 Base-Backbone interact. energy: -2.061 local terms energy: -922.938723 where: bonds (distance) C4'-P energy: -167.467 bonds (distance) P-C4' energy: -169.721 flat angles C4'-P-C4' energy: -188.717 flat angles P-C4'-P energy: -122.502 tors. eta vs tors. theta energy: -274.531 Dist. restrs. and SS energy: 49.158 (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: 1 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -2891.620796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2891.620796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2936.458686 (E_RNA) where: Base-Base interactions energy: -2021.691 where: short stacking energy: -863.412 Base-Backbone interact. energy: -1.713 local terms energy: -913.054118 where: bonds (distance) C4'-P energy: -156.872 bonds (distance) P-C4' energy: -161.228 flat angles C4'-P-C4' energy: -184.626 flat angles P-C4'-P energy: -136.939 tors. eta vs tors. theta energy: -273.389 Dist. restrs. and SS energy: 44.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -2753.826939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2753.826939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2806.849826 (E_RNA) where: Base-Base interactions energy: -1924.938 where: short stacking energy: -818.673 Base-Backbone interact. energy: -2.828 local terms energy: -879.084527 where: bonds (distance) C4'-P energy: -159.672 bonds (distance) P-C4' energy: -156.414 flat angles C4'-P-C4' energy: -185.829 flat angles P-C4'-P energy: -123.123 tors. eta vs tors. theta energy: -254.046 Dist. restrs. and SS energy: 53.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -2715.214082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2715.214082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2772.221810 (E_RNA) where: Base-Base interactions energy: -1927.285 where: short stacking energy: -804.448 Base-Backbone interact. energy: -2.609 local terms energy: -842.327681 where: bonds (distance) C4'-P energy: -152.272 bonds (distance) P-C4' energy: -140.674 flat angles C4'-P-C4' energy: -182.463 flat angles P-C4'-P energy: -122.326 tors. eta vs tors. theta energy: -244.593 Dist. restrs. and SS energy: 57.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -2639.276111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2639.276111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2686.282496 (E_RNA) where: Base-Base interactions energy: -1844.260 where: short stacking energy: -785.675 Base-Backbone interact. energy: -1.968 local terms energy: -840.055147 where: bonds (distance) C4'-P energy: -159.234 bonds (distance) P-C4' energy: -142.293 flat angles C4'-P-C4' energy: -165.926 flat angles P-C4'-P energy: -120.817 tors. eta vs tors. theta energy: -251.784 Dist. restrs. and SS energy: 47.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -2384.814757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2384.814757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2434.629532 (E_RNA) where: Base-Base interactions energy: -1658.797 where: short stacking energy: -713.258 Base-Backbone interact. energy: -3.193 local terms energy: -772.639661 where: bonds (distance) C4'-P energy: -140.304 bonds (distance) P-C4' energy: -146.808 flat angles C4'-P-C4' energy: -173.462 flat angles P-C4'-P energy: -100.849 tors. eta vs tors. theta energy: -211.215 Dist. restrs. and SS energy: 49.815 (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: 10 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -2329.577390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.577390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2384.880080 (E_RNA) where: Base-Base interactions energy: -1652.077 where: short stacking energy: -700.932 Base-Backbone interact. energy: -3.663 local terms energy: -729.139958 where: bonds (distance) C4'-P energy: -124.312 bonds (distance) P-C4' energy: -138.802 flat angles C4'-P-C4' energy: -155.724 flat angles P-C4'-P energy: -89.028 tors. eta vs tors. theta energy: -221.274 Dist. restrs. and SS energy: 55.303 (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: 4 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -2212.183340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.183340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.850747 (E_RNA) where: Base-Base interactions energy: -1580.539 where: short stacking energy: -654.197 Base-Backbone interact. energy: 0.761 local terms energy: -689.072738 where: bonds (distance) C4'-P energy: -123.403 bonds (distance) P-C4' energy: -134.003 flat angles C4'-P-C4' energy: -146.124 flat angles P-C4'-P energy: -95.902 tors. eta vs tors. theta energy: -189.641 Dist. restrs. and SS energy: 56.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -2040.542725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.542725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.635387 (E_RNA) where: Base-Base interactions energy: -1420.529 where: short stacking energy: -601.323 Base-Backbone interact. energy: -1.465 local terms energy: -685.641666 where: bonds (distance) C4'-P energy: -127.058 bonds (distance) P-C4' energy: -155.438 flat angles C4'-P-C4' energy: -132.468 flat angles P-C4'-P energy: -98.340 tors. eta vs tors. theta energy: -172.337 Dist. restrs. and SS energy: 67.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -1789.837311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.837311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.409389 (E_RNA) where: Base-Base interactions energy: -1263.167 where: short stacking energy: -537.697 Base-Backbone interact. energy: -1.684 local terms energy: -603.559249 where: bonds (distance) C4'-P energy: -119.579 bonds (distance) P-C4' energy: -121.847 flat angles C4'-P-C4' energy: -133.617 flat angles P-C4'-P energy: -95.871 tors. eta vs tors. theta energy: -132.646 Dist. restrs. and SS energy: 78.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -2984.402085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2984.402085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3029.650550 (E_RNA) where: Base-Base interactions energy: -2120.442 where: short stacking energy: -907.495 Base-Backbone interact. energy: -1.405 local terms energy: -907.803496 where: bonds (distance) C4'-P energy: -145.044 bonds (distance) P-C4' energy: -159.936 flat angles C4'-P-C4' energy: -189.461 flat angles P-C4'-P energy: -131.695 tors. eta vs tors. theta energy: -281.668 Dist. restrs. and SS energy: 45.248 (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: 1 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -2877.553472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2877.553472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2923.686225 (E_RNA) where: Base-Base interactions energy: -2007.587 where: short stacking energy: -858.791 Base-Backbone interact. energy: -0.109 local terms energy: -915.989941 where: bonds (distance) C4'-P energy: -157.228 bonds (distance) P-C4' energy: -163.857 flat angles C4'-P-C4' energy: -195.163 flat angles P-C4'-P energy: -125.620 tors. eta vs tors. theta energy: -274.122 Dist. restrs. and SS energy: 46.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -2755.525877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2755.525877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2801.234395 (E_RNA) where: Base-Base interactions energy: -1947.561 where: short stacking energy: -830.916 Base-Backbone interact. energy: -3.465 local terms energy: -850.207901 where: bonds (distance) C4'-P energy: -148.204 bonds (distance) P-C4' energy: -138.714 flat angles C4'-P-C4' energy: -185.870 flat angles P-C4'-P energy: -118.211 tors. eta vs tors. theta energy: -259.208 Dist. restrs. and SS energy: 45.709 (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: 8 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -2722.178868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2722.178868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2776.582072 (E_RNA) where: Base-Base interactions energy: -1946.703 where: short stacking energy: -821.411 Base-Backbone interact. energy: -1.180 local terms energy: -828.698805 where: bonds (distance) C4'-P energy: -140.562 bonds (distance) P-C4' energy: -144.244 flat angles C4'-P-C4' energy: -173.864 flat angles P-C4'-P energy: -123.439 tors. eta vs tors. theta energy: -246.590 Dist. restrs. and SS energy: 54.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -2630.220869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2630.220869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2676.934620 (E_RNA) where: Base-Base interactions energy: -1867.563 where: short stacking energy: -783.375 Base-Backbone interact. energy: 2.367 local terms energy: -811.738890 where: bonds (distance) C4'-P energy: -141.119 bonds (distance) P-C4' energy: -141.742 flat angles C4'-P-C4' energy: -175.971 flat angles P-C4'-P energy: -105.574 tors. eta vs tors. theta energy: -247.333 Dist. restrs. and SS energy: 46.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -2417.841595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2417.841595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2467.881597 (E_RNA) where: Base-Base interactions energy: -1735.049 where: short stacking energy: -722.526 Base-Backbone interact. energy: -1.938 local terms energy: -730.895075 where: bonds (distance) C4'-P energy: -131.096 bonds (distance) P-C4' energy: -115.041 flat angles C4'-P-C4' energy: -155.430 flat angles P-C4'-P energy: -113.815 tors. eta vs tors. theta energy: -215.514 Dist. restrs. and SS energy: 50.040 (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: 10 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -2287.561126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2287.561126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2345.853835 (E_RNA) where: Base-Base interactions energy: -1600.783 where: short stacking energy: -674.362 Base-Backbone interact. energy: -0.647 local terms energy: -744.423695 where: bonds (distance) C4'-P energy: -142.943 bonds (distance) P-C4' energy: -137.435 flat angles C4'-P-C4' energy: -167.192 flat angles P-C4'-P energy: -98.647 tors. eta vs tors. theta energy: -198.205 Dist. restrs. and SS energy: 58.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -2163.614174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.614174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.960523 (E_RNA) where: Base-Base interactions energy: -1564.251 where: short stacking energy: -618.272 Base-Backbone interact. energy: 5.585 local terms energy: -670.294537 where: bonds (distance) C4'-P energy: -124.063 bonds (distance) P-C4' energy: -119.723 flat angles C4'-P-C4' energy: -161.050 flat angles P-C4'-P energy: -91.138 tors. eta vs tors. theta energy: -174.320 Dist. restrs. and SS energy: 65.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -2025.723790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.723790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.772734 (E_RNA) where: Base-Base interactions energy: -1423.945 where: short stacking energy: -599.199 Base-Backbone interact. energy: 1.802 local terms energy: -658.629199 where: bonds (distance) C4'-P energy: -139.218 bonds (distance) P-C4' energy: -128.684 flat angles C4'-P-C4' energy: -146.673 flat angles P-C4'-P energy: -83.344 tors. eta vs tors. theta energy: -160.711 Dist. restrs. and SS energy: 55.049 (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: 9 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -1748.447977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.447977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1809.452357 (E_RNA) where: Base-Base interactions energy: -1241.200 where: short stacking energy: -503.429 Base-Backbone interact. energy: 5.728 local terms energy: -573.980540 where: bonds (distance) C4'-P energy: -115.309 bonds (distance) P-C4' energy: -124.117 flat angles C4'-P-C4' energy: -155.030 flat angles P-C4'-P energy: -51.993 tors. eta vs tors. theta energy: -127.531 Dist. restrs. and SS energy: 61.004 (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: 3 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -2977.092913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2977.092913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3028.919049 (E_RNA) where: Base-Base interactions energy: -2112.036 where: short stacking energy: -905.466 Base-Backbone interact. energy: -3.086 local terms energy: -913.797760 where: bonds (distance) C4'-P energy: -154.931 bonds (distance) P-C4' energy: -154.879 flat angles C4'-P-C4' energy: -198.719 flat angles P-C4'-P energy: -125.274 tors. eta vs tors. theta energy: -279.995 Dist. restrs. and SS energy: 51.826 (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: 1 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -2877.916161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2877.916161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2924.273496 (E_RNA) where: Base-Base interactions energy: -2024.259 where: short stacking energy: -864.383 Base-Backbone interact. energy: 1.184 local terms energy: -901.199249 where: bonds (distance) C4'-P energy: -152.567 bonds (distance) P-C4' energy: -162.742 flat angles C4'-P-C4' energy: -189.860 flat angles P-C4'-P energy: -133.201 tors. eta vs tors. theta energy: -262.829 Dist. restrs. and SS energy: 46.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -2768.312826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2768.312826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2817.326561 (E_RNA) where: Base-Base interactions energy: -1970.835 where: short stacking energy: -842.381 Base-Backbone interact. energy: 5.925 local terms energy: -852.416550 where: bonds (distance) C4'-P energy: -143.536 bonds (distance) P-C4' energy: -151.678 flat angles C4'-P-C4' energy: -171.239 flat angles P-C4'-P energy: -126.330 tors. eta vs tors. theta energy: -259.633 Dist. restrs. and SS energy: 49.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -2706.517799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2706.517799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2758.136296 (E_RNA) where: Base-Base interactions energy: -1927.895 where: short stacking energy: -824.258 Base-Backbone interact. energy: -1.343 local terms energy: -828.898462 where: bonds (distance) C4'-P energy: -144.727 bonds (distance) P-C4' energy: -137.178 flat angles C4'-P-C4' energy: -169.549 flat angles P-C4'-P energy: -117.171 tors. eta vs tors. theta energy: -260.274 Dist. restrs. and SS energy: 51.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -2624.019568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2624.019568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2667.328134 (E_RNA) where: Base-Base interactions energy: -1855.004 where: short stacking energy: -803.266 Base-Backbone interact. energy: -1.754 local terms energy: -810.569689 where: bonds (distance) C4'-P energy: -138.555 bonds (distance) P-C4' energy: -130.501 flat angles C4'-P-C4' energy: -177.982 flat angles P-C4'-P energy: -114.439 tors. eta vs tors. theta energy: -249.093 Dist. restrs. and SS energy: 43.309 (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: 2 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -2411.320808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2411.320808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2461.120118 (E_RNA) where: Base-Base interactions energy: -1675.742 where: short stacking energy: -701.453 Base-Backbone interact. energy: -3.361 local terms energy: -782.017572 where: bonds (distance) C4'-P energy: -138.058 bonds (distance) P-C4' energy: -136.500 flat angles C4'-P-C4' energy: -175.179 flat angles P-C4'-P energy: -105.813 tors. eta vs tors. theta energy: -226.468 Dist. restrs. and SS energy: 49.799 (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: 10 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -2298.899130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2298.899130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2354.770424 (E_RNA) where: Base-Base interactions energy: -1625.924 where: short stacking energy: -676.855 Base-Backbone interact. energy: 1.571 local terms energy: -730.417387 where: bonds (distance) C4'-P energy: -111.358 bonds (distance) P-C4' energy: -146.333 flat angles C4'-P-C4' energy: -158.768 flat angles P-C4'-P energy: -106.980 tors. eta vs tors. theta energy: -206.978 Dist. restrs. and SS energy: 55.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -2253.302699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.302699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2310.960997 (E_RNA) where: Base-Base interactions energy: -1611.234 where: short stacking energy: -670.114 Base-Backbone interact. energy: -0.624 local terms energy: -699.102357 where: bonds (distance) C4'-P energy: -125.991 bonds (distance) P-C4' energy: -137.391 flat angles C4'-P-C4' energy: -143.690 flat angles P-C4'-P energy: -89.127 tors. eta vs tors. theta energy: -202.904 Dist. restrs. and SS energy: 57.658 (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: 7 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -2016.907277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.907277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.157451 (E_RNA) where: Base-Base interactions energy: -1409.636 where: short stacking energy: -573.748 Base-Backbone interact. energy: 3.256 local terms energy: -661.778163 where: bonds (distance) C4'-P energy: -134.537 bonds (distance) P-C4' energy: -114.423 flat angles C4'-P-C4' energy: -150.700 flat angles P-C4'-P energy: -91.773 tors. eta vs tors. theta energy: -170.345 Dist. restrs. and SS energy: 51.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -1791.287579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1791.287579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.550041 (E_RNA) where: Base-Base interactions energy: -1268.260 where: short stacking energy: -525.368 Base-Backbone interact. energy: -2.135 local terms energy: -600.154671 where: bonds (distance) C4'-P energy: -114.543 bonds (distance) P-C4' energy: -132.212 flat angles C4'-P-C4' energy: -129.544 flat angles P-C4'-P energy: -87.004 tors. eta vs tors. theta energy: -136.853 Dist. restrs. and SS energy: 79.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -2997.091137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2997.091137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3050.966598 (E_RNA) where: Base-Base interactions energy: -2146.917 where: short stacking energy: -900.989 Base-Backbone interact. energy: -2.689 local terms energy: -901.360074 where: bonds (distance) C4'-P energy: -158.038 bonds (distance) P-C4' energy: -160.314 flat angles C4'-P-C4' energy: -189.385 flat angles P-C4'-P energy: -126.577 tors. eta vs tors. theta energy: -267.045 Dist. restrs. and SS energy: 53.875 (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: 1 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -2852.525782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2852.525782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2898.724016 (E_RNA) where: Base-Base interactions energy: -1994.194 where: short stacking energy: -856.495 Base-Backbone interact. energy: -1.765 local terms energy: -902.765299 where: bonds (distance) C4'-P energy: -169.097 bonds (distance) P-C4' energy: -163.874 flat angles C4'-P-C4' energy: -191.207 flat angles P-C4'-P energy: -114.358 tors. eta vs tors. theta energy: -264.230 Dist. restrs. and SS energy: 46.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -2767.435580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2767.435580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2818.403284 (E_RNA) where: Base-Base interactions energy: -1965.754 where: short stacking energy: -835.527 Base-Backbone interact. energy: -3.946 local terms energy: -848.703838 where: bonds (distance) C4'-P energy: -137.789 bonds (distance) P-C4' energy: -158.606 flat angles C4'-P-C4' energy: -176.580 flat angles P-C4'-P energy: -121.426 tors. eta vs tors. theta energy: -254.303 Dist. restrs. and SS energy: 50.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -2693.239985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2693.239985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2739.203738 (E_RNA) where: Base-Base interactions energy: -1892.038 where: short stacking energy: -797.012 Base-Backbone interact. energy: 0.508 local terms energy: -847.673889 where: bonds (distance) C4'-P energy: -138.160 bonds (distance) P-C4' energy: -154.234 flat angles C4'-P-C4' energy: -178.716 flat angles P-C4'-P energy: -125.289 tors. eta vs tors. theta energy: -251.276 Dist. restrs. and SS energy: 45.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -2607.194221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2607.194221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2650.623712 (E_RNA) where: Base-Base interactions energy: -1839.458 where: short stacking energy: -760.117 Base-Backbone interact. energy: -1.875 local terms energy: -809.290217 where: bonds (distance) C4'-P energy: -138.895 bonds (distance) P-C4' energy: -153.291 flat angles C4'-P-C4' energy: -175.787 flat angles P-C4'-P energy: -110.651 tors. eta vs tors. theta energy: -230.666 Dist. restrs. and SS energy: 43.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -2436.232187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.232187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2488.199237 (E_RNA) where: Base-Base interactions energy: -1722.647 where: short stacking energy: -730.094 Base-Backbone interact. energy: -0.056 local terms energy: -765.496268 where: bonds (distance) C4'-P energy: -143.800 bonds (distance) P-C4' energy: -122.001 flat angles C4'-P-C4' energy: -174.096 flat angles P-C4'-P energy: -91.370 tors. eta vs tors. theta energy: -234.230 Dist. restrs. and SS energy: 51.967 (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: 10 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -2255.285983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.285983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.988019 (E_RNA) where: Base-Base interactions energy: -1556.675 where: short stacking energy: -636.355 Base-Backbone interact. energy: -3.415 local terms energy: -744.898099 where: bonds (distance) C4'-P energy: -123.237 bonds (distance) P-C4' energy: -148.960 flat angles C4'-P-C4' energy: -155.337 flat angles P-C4'-P energy: -113.517 tors. eta vs tors. theta energy: -203.848 Dist. restrs. and SS energy: 49.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -2245.095185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.095185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2302.984306 (E_RNA) where: Base-Base interactions energy: -1633.087 where: short stacking energy: -666.817 Base-Backbone interact. energy: 1.665 local terms energy: -671.562497 where: bonds (distance) C4'-P energy: -114.459 bonds (distance) P-C4' energy: -117.988 flat angles C4'-P-C4' energy: -151.860 flat angles P-C4'-P energy: -96.094 tors. eta vs tors. theta energy: -191.162 Dist. restrs. and SS energy: 57.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -2027.755685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.755685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.975710 (E_RNA) where: Base-Base interactions energy: -1424.228 where: short stacking energy: -586.085 Base-Backbone interact. energy: 4.846 local terms energy: -665.592947 where: bonds (distance) C4'-P energy: -126.978 bonds (distance) P-C4' energy: -148.916 flat angles C4'-P-C4' energy: -144.987 flat angles P-C4'-P energy: -72.740 tors. eta vs tors. theta energy: -171.973 Dist. restrs. and SS energy: 57.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -1827.626898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.626898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.444054 (E_RNA) where: Base-Base interactions energy: -1275.734 where: short stacking energy: -542.228 Base-Backbone interact. energy: -4.664 local terms energy: -608.046692 where: bonds (distance) C4'-P energy: -103.663 bonds (distance) P-C4' energy: -157.612 flat angles C4'-P-C4' energy: -126.440 flat angles P-C4'-P energy: -82.399 tors. eta vs tors. theta energy: -137.933 Dist. restrs. and SS energy: 60.817 (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: 3 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -2992.541812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2992.541812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3044.065987 (E_RNA) where: Base-Base interactions energy: -2110.732 where: short stacking energy: -885.542 Base-Backbone interact. energy: -2.635 local terms energy: -930.699021 where: bonds (distance) C4'-P energy: -171.018 bonds (distance) P-C4' energy: -155.927 flat angles C4'-P-C4' energy: -190.819 flat angles P-C4'-P energy: -131.225 tors. eta vs tors. theta energy: -281.711 Dist. restrs. and SS energy: 51.524 (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: 1 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -2870.499548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2870.499548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2916.793348 (E_RNA) where: Base-Base interactions energy: -2014.590 where: short stacking energy: -860.113 Base-Backbone interact. energy: -2.513 local terms energy: -899.690635 where: bonds (distance) C4'-P energy: -149.756 bonds (distance) P-C4' energy: -166.387 flat angles C4'-P-C4' energy: -194.198 flat angles P-C4'-P energy: -121.523 tors. eta vs tors. theta energy: -267.827 Dist. restrs. and SS energy: 46.294 (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: 321 Temperature: 1.000000 Total energy: -2784.697815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2784.697815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2830.723617 (E_RNA) where: Base-Base interactions energy: -1961.495 where: short stacking energy: -839.379 Base-Backbone interact. energy: -1.501 local terms energy: -867.727229 where: bonds (distance) C4'-P energy: -143.993 bonds (distance) P-C4' energy: -141.403 flat angles C4'-P-C4' energy: -183.667 flat angles P-C4'-P energy: -135.005 tors. eta vs tors. theta energy: -263.658 Dist. restrs. and SS energy: 46.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -2711.948557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2711.948557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2762.359230 (E_RNA) where: Base-Base interactions energy: -1933.493 where: short stacking energy: -820.853 Base-Backbone interact. energy: -2.808 local terms energy: -826.058254 where: bonds (distance) C4'-P energy: -153.732 bonds (distance) P-C4' energy: -134.009 flat angles C4'-P-C4' energy: -162.506 flat angles P-C4'-P energy: -122.666 tors. eta vs tors. theta energy: -253.145 Dist. restrs. and SS energy: 50.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -2629.316627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2629.316627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2674.597139 (E_RNA) where: Base-Base interactions energy: -1866.669 where: short stacking energy: -809.803 Base-Backbone interact. energy: -3.041 local terms energy: -804.887535 where: bonds (distance) C4'-P energy: -139.053 bonds (distance) P-C4' energy: -145.282 flat angles C4'-P-C4' energy: -164.018 flat angles P-C4'-P energy: -114.490 tors. eta vs tors. theta energy: -242.044 Dist. restrs. and SS energy: 45.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -2452.465398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2452.465398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2500.129047 (E_RNA) where: Base-Base interactions energy: -1690.446 where: short stacking energy: -740.736 Base-Backbone interact. energy: -1.839 local terms energy: -807.844450 where: bonds (distance) C4'-P energy: -159.265 bonds (distance) P-C4' energy: -135.846 flat angles C4'-P-C4' energy: -165.863 flat angles P-C4'-P energy: -121.295 tors. eta vs tors. theta energy: -225.575 Dist. restrs. and SS energy: 47.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -2274.678035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2274.678035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2329.370373 (E_RNA) where: Base-Base interactions energy: -1596.013 where: short stacking energy: -662.583 Base-Backbone interact. energy: -1.346 local terms energy: -732.010829 where: bonds (distance) C4'-P energy: -130.717 bonds (distance) P-C4' energy: -135.456 flat angles C4'-P-C4' energy: -149.310 flat angles P-C4'-P energy: -110.858 tors. eta vs tors. theta energy: -205.670 Dist. restrs. and SS energy: 54.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -2267.193667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2267.193667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.527047 (E_RNA) where: Base-Base interactions energy: -1629.083 where: short stacking energy: -659.014 Base-Backbone interact. energy: -3.490 local terms energy: -686.953728 where: bonds (distance) C4'-P energy: -122.798 bonds (distance) P-C4' energy: -127.356 flat angles C4'-P-C4' energy: -157.105 flat angles P-C4'-P energy: -80.394 tors. eta vs tors. theta energy: -199.301 Dist. restrs. and SS energy: 52.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -1991.834032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.834032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.745411 (E_RNA) where: Base-Base interactions energy: -1437.885 where: short stacking energy: -602.601 Base-Backbone interact. energy: -1.737 local terms energy: -613.123542 where: bonds (distance) C4'-P energy: -74.567 bonds (distance) P-C4' energy: -125.828 flat angles C4'-P-C4' energy: -161.731 flat angles P-C4'-P energy: -83.476 tors. eta vs tors. theta energy: -167.521 Dist. restrs. and SS energy: 60.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -1856.719213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.719213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.250657 (E_RNA) where: Base-Base interactions energy: -1318.007 where: short stacking energy: -521.811 Base-Backbone interact. energy: -2.678 local terms energy: -602.566069 where: bonds (distance) C4'-P energy: -130.372 bonds (distance) P-C4' energy: -127.720 flat angles C4'-P-C4' energy: -135.850 flat angles P-C4'-P energy: -70.512 tors. eta vs tors. theta energy: -138.112 Dist. restrs. and SS energy: 66.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -2994.611439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2994.611439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3044.514332 (E_RNA) where: Base-Base interactions energy: -2110.852 where: short stacking energy: -906.272 Base-Backbone interact. energy: -0.843 local terms energy: -932.819860 where: bonds (distance) C4'-P energy: -162.279 bonds (distance) P-C4' energy: -155.817 flat angles C4'-P-C4' energy: -188.505 flat angles P-C4'-P energy: -133.387 tors. eta vs tors. theta energy: -292.832 Dist. restrs. and SS energy: 49.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -2859.306264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2859.306264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2904.335304 (E_RNA) where: Base-Base interactions energy: -2003.711 where: short stacking energy: -862.161 Base-Backbone interact. energy: -1.588 local terms energy: -899.035765 where: bonds (distance) C4'-P energy: -154.983 bonds (distance) P-C4' energy: -160.382 flat angles C4'-P-C4' energy: -185.879 flat angles P-C4'-P energy: -122.911 tors. eta vs tors. theta energy: -274.880 Dist. restrs. and SS energy: 45.029 (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: 6 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -2772.660561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2772.660561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2824.955121 (E_RNA) where: Base-Base interactions energy: -1961.296 where: short stacking energy: -810.879 Base-Backbone interact. energy: 1.807 local terms energy: -865.466116 where: bonds (distance) C4'-P energy: -141.955 bonds (distance) P-C4' energy: -159.725 flat angles C4'-P-C4' energy: -188.006 flat angles P-C4'-P energy: -124.811 tors. eta vs tors. theta energy: -250.969 Dist. restrs. and SS energy: 52.295 (S_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: -2737.830099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2737.830099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2786.169229 (E_RNA) where: Base-Base interactions energy: -1961.361 where: short stacking energy: -802.795 Base-Backbone interact. energy: -1.339 local terms energy: -823.469174 where: bonds (distance) C4'-P energy: -136.930 bonds (distance) P-C4' energy: -155.232 flat angles C4'-P-C4' energy: -161.032 flat angles P-C4'-P energy: -119.619 tors. eta vs tors. theta energy: -250.656 Dist. restrs. and SS energy: 48.339 (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: 5 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -2577.820931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2577.820931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2631.782148 (E_RNA) where: Base-Base interactions energy: -1796.062 where: short stacking energy: -746.064 Base-Backbone interact. energy: -5.086 local terms energy: -830.633547 where: bonds (distance) C4'-P energy: -150.835 bonds (distance) P-C4' energy: -140.381 flat angles C4'-P-C4' energy: -186.936 flat angles P-C4'-P energy: -117.571 tors. eta vs tors. theta energy: -234.911 Dist. restrs. and SS energy: 53.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -2440.885844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2440.885844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2494.044482 (E_RNA) where: Base-Base interactions energy: -1693.359 where: short stacking energy: -710.674 Base-Backbone interact. energy: 0.910 local terms energy: -801.595240 where: bonds (distance) C4'-P energy: -132.612 bonds (distance) P-C4' energy: -140.170 flat angles C4'-P-C4' energy: -179.986 flat angles P-C4'-P energy: -127.853 tors. eta vs tors. theta energy: -220.974 Dist. restrs. and SS energy: 53.159 (S_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: 322 Temperature: 1.200000 Total energy: -2349.499157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2349.499157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2411.042977 (E_RNA) where: Base-Base interactions energy: -1686.464 where: short stacking energy: -713.909 Base-Backbone interact. energy: -3.786 local terms energy: -720.793272 where: bonds (distance) C4'-P energy: -126.604 bonds (distance) P-C4' energy: -137.907 flat angles C4'-P-C4' energy: -151.020 flat angles P-C4'-P energy: -90.655 tors. eta vs tors. theta energy: -214.607 Dist. restrs. and SS energy: 61.544 (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: 10 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -2189.257882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.257882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.015623 (E_RNA) where: Base-Base interactions energy: -1561.862 where: short stacking energy: -644.538 Base-Backbone interact. energy: 0.517 local terms energy: -683.670470 where: bonds (distance) C4'-P energy: -116.305 bonds (distance) P-C4' energy: -116.802 flat angles C4'-P-C4' energy: -139.325 flat angles P-C4'-P energy: -103.999 tors. eta vs tors. theta energy: -207.239 Dist. restrs. and SS energy: 55.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -2135.774100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.774100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.481102 (E_RNA) where: Base-Base interactions energy: -1486.867 where: short stacking energy: -615.789 Base-Backbone interact. energy: 2.654 local terms energy: -701.268742 where: bonds (distance) C4'-P energy: -137.135 bonds (distance) P-C4' energy: -136.651 flat angles C4'-P-C4' energy: -147.919 flat angles P-C4'-P energy: -101.896 tors. eta vs tors. theta energy: -177.667 Dist. restrs. and SS energy: 49.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -1820.364115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.364115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.657870 (E_RNA) where: Base-Base interactions energy: -1336.712 where: short stacking energy: -550.331 Base-Backbone interact. energy: 2.366 local terms energy: -557.311580 where: bonds (distance) C4'-P energy: -100.104 bonds (distance) P-C4' energy: -105.188 flat angles C4'-P-C4' energy: -135.024 flat angles P-C4'-P energy: -69.906 tors. eta vs tors. theta energy: -147.090 Dist. restrs. and SS energy: 71.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -3006.836263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3006.836263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3058.389675 (E_RNA) where: Base-Base interactions energy: -2128.394 where: short stacking energy: -902.441 Base-Backbone interact. energy: -2.826 local terms energy: -927.168831 where: bonds (distance) C4'-P energy: -148.643 bonds (distance) P-C4' energy: -159.839 flat angles C4'-P-C4' energy: -206.025 flat angles P-C4'-P energy: -132.782 tors. eta vs tors. theta energy: -279.880 Dist. restrs. and SS energy: 51.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -2855.639631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2855.639631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2904.842809 (E_RNA) where: Base-Base interactions energy: -1998.285 where: short stacking energy: -838.620 Base-Backbone interact. energy: -1.112 local terms energy: -905.445213 where: bonds (distance) C4'-P energy: -165.623 bonds (distance) P-C4' energy: -168.510 flat angles C4'-P-C4' energy: -181.423 flat angles P-C4'-P energy: -123.699 tors. eta vs tors. theta energy: -266.190 Dist. restrs. and SS energy: 49.203 (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: 6 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -2765.411225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2765.411225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2816.287246 (E_RNA) where: Base-Base interactions energy: -1938.795 where: short stacking energy: -818.143 Base-Backbone interact. energy: -0.587 local terms energy: -876.905612 where: bonds (distance) C4'-P energy: -159.155 bonds (distance) P-C4' energy: -159.771 flat angles C4'-P-C4' energy: -185.774 flat angles P-C4'-P energy: -120.575 tors. eta vs tors. theta energy: -251.630 Dist. restrs. and SS energy: 50.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -2733.811501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2733.811501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2784.454728 (E_RNA) where: Base-Base interactions energy: -1948.565 where: short stacking energy: -816.326 Base-Backbone interact. energy: -2.036 local terms energy: -833.853975 where: bonds (distance) C4'-P energy: -158.308 bonds (distance) P-C4' energy: -134.369 flat angles C4'-P-C4' energy: -175.387 flat angles P-C4'-P energy: -113.340 tors. eta vs tors. theta energy: -252.449 Dist. restrs. and SS energy: 50.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -2567.954005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2567.954005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2617.152831 (E_RNA) where: Base-Base interactions energy: -1822.857 where: short stacking energy: -767.284 Base-Backbone interact. energy: -0.296 local terms energy: -794.000639 where: bonds (distance) C4'-P energy: -140.417 bonds (distance) P-C4' energy: -135.534 flat angles C4'-P-C4' energy: -167.238 flat angles P-C4'-P energy: -114.181 tors. eta vs tors. theta energy: -236.630 Dist. restrs. and SS energy: 49.199 (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: 2 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -2410.573359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.573359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2459.217716 (E_RNA) where: Base-Base interactions energy: -1683.106 where: short stacking energy: -730.602 Base-Backbone interact. energy: -0.690 local terms energy: -775.422330 where: bonds (distance) C4'-P energy: -141.547 bonds (distance) P-C4' energy: -124.101 flat angles C4'-P-C4' energy: -169.939 flat angles P-C4'-P energy: -107.981 tors. eta vs tors. theta energy: -231.855 Dist. restrs. and SS energy: 48.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -2416.914246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2416.914246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2466.924576 (E_RNA) where: Base-Base interactions energy: -1735.656 where: short stacking energy: -728.110 Base-Backbone interact. energy: -1.894 local terms energy: -729.374258 where: bonds (distance) C4'-P energy: -140.151 bonds (distance) P-C4' energy: -130.218 flat angles C4'-P-C4' energy: -155.220 flat angles P-C4'-P energy: -85.598 tors. eta vs tors. theta energy: -218.187 Dist. restrs. and SS energy: 50.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -2246.311796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.311796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.982072 (E_RNA) where: Base-Base interactions energy: -1565.330 where: short stacking energy: -657.714 Base-Backbone interact. energy: -3.687 local terms energy: -723.965662 where: bonds (distance) C4'-P energy: -130.842 bonds (distance) P-C4' energy: -137.291 flat angles C4'-P-C4' energy: -163.319 flat angles P-C4'-P energy: -95.101 tors. eta vs tors. theta energy: -197.412 Dist. restrs. and SS energy: 46.670 (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: 7 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -2083.843110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.843110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.699609 (E_RNA) where: Base-Base interactions energy: -1470.277 where: short stacking energy: -605.204 Base-Backbone interact. energy: -2.462 local terms energy: -663.961488 where: bonds (distance) C4'-P energy: -111.491 bonds (distance) P-C4' energy: -131.337 flat angles C4'-P-C4' energy: -141.555 flat angles P-C4'-P energy: -98.593 tors. eta vs tors. theta energy: -180.985 Dist. restrs. and SS energy: 52.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -1777.472604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.472604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.255190 (E_RNA) where: Base-Base interactions energy: -1265.313 where: short stacking energy: -523.775 Base-Backbone interact. energy: 3.737 local terms energy: -589.678699 where: bonds (distance) C4'-P energy: -106.853 bonds (distance) P-C4' energy: -123.137 flat angles C4'-P-C4' energy: -124.936 flat angles P-C4'-P energy: -103.990 tors. eta vs tors. theta energy: -130.763 Dist. restrs. and SS energy: 73.783 (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: 3 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -2988.349101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2988.349101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3042.367003 (E_RNA) where: Base-Base interactions energy: -2125.675 where: short stacking energy: -893.540 Base-Backbone interact. energy: -2.493 local terms energy: -914.199038 where: bonds (distance) C4'-P energy: -157.933 bonds (distance) P-C4' energy: -153.679 flat angles C4'-P-C4' energy: -193.804 flat angles P-C4'-P energy: -129.187 tors. eta vs tors. theta energy: -279.595 Dist. restrs. and SS energy: 54.018 (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: 1 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -2858.078972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2858.078972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2904.074954 (E_RNA) where: Base-Base interactions energy: -1994.233 where: short stacking energy: -840.958 Base-Backbone interact. energy: -3.306 local terms energy: -906.536417 where: bonds (distance) C4'-P energy: -166.744 bonds (distance) P-C4' energy: -160.527 flat angles C4'-P-C4' energy: -186.191 flat angles P-C4'-P energy: -136.125 tors. eta vs tors. theta energy: -256.950 Dist. restrs. and SS energy: 45.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -2816.338246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2816.338246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2864.174100 (E_RNA) where: Base-Base interactions energy: -1969.349 where: short stacking energy: -816.111 Base-Backbone interact. energy: -1.634 local terms energy: -893.190998 where: bonds (distance) C4'-P energy: -158.616 bonds (distance) P-C4' energy: -152.623 flat angles C4'-P-C4' energy: -184.548 flat angles P-C4'-P energy: -140.931 tors. eta vs tors. theta energy: -256.473 Dist. restrs. and SS energy: 47.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -2765.208017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2765.208017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2813.907333 (E_RNA) where: Base-Base interactions energy: -1957.131 where: short stacking energy: -820.261 Base-Backbone interact. energy: 2.438 local terms energy: -859.214436 where: bonds (distance) C4'-P energy: -147.343 bonds (distance) P-C4' energy: -149.670 flat angles C4'-P-C4' energy: -189.503 flat angles P-C4'-P energy: -114.674 tors. eta vs tors. theta energy: -258.024 Dist. restrs. and SS energy: 48.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -2573.483059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2573.483059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2615.518138 (E_RNA) where: Base-Base interactions energy: -1861.023 where: short stacking energy: -756.660 Base-Backbone interact. energy: 3.583 local terms energy: -758.078134 where: bonds (distance) C4'-P energy: -118.429 bonds (distance) P-C4' energy: -142.276 flat angles C4'-P-C4' energy: -161.259 flat angles P-C4'-P energy: -111.321 tors. eta vs tors. theta energy: -224.792 Dist. restrs. and SS energy: 42.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -2455.435674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2455.435674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2505.243295 (E_RNA) where: Base-Base interactions energy: -1727.125 where: short stacking energy: -741.754 Base-Backbone interact. energy: -0.145 local terms energy: -777.973371 where: bonds (distance) C4'-P energy: -137.556 bonds (distance) P-C4' energy: -138.700 flat angles C4'-P-C4' energy: -159.241 flat angles P-C4'-P energy: -121.295 tors. eta vs tors. theta energy: -221.182 Dist. restrs. and SS energy: 49.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -2356.562793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2356.562793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2411.318957 (E_RNA) where: Base-Base interactions energy: -1699.649 where: short stacking energy: -702.574 Base-Backbone interact. energy: -2.249 local terms energy: -709.421276 where: bonds (distance) C4'-P energy: -129.190 bonds (distance) P-C4' energy: -127.977 flat angles C4'-P-C4' energy: -152.423 flat angles P-C4'-P energy: -96.266 tors. eta vs tors. theta energy: -203.564 Dist. restrs. and SS energy: 54.756 (S_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: 324 Temperature: 1.250000 Total energy: -2185.905010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.905010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.018401 (E_RNA) where: Base-Base interactions energy: -1530.395 where: short stacking energy: -647.061 Base-Backbone interact. energy: 3.845 local terms energy: -708.468339 where: bonds (distance) C4'-P energy: -115.021 bonds (distance) P-C4' energy: -142.389 flat angles C4'-P-C4' energy: -158.919 flat angles P-C4'-P energy: -99.539 tors. eta vs tors. theta energy: -192.600 Dist. restrs. and SS energy: 49.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -2071.769348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.769348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.601564 (E_RNA) where: Base-Base interactions energy: -1478.435 where: short stacking energy: -622.468 Base-Backbone interact. energy: -3.626 local terms energy: -651.540915 where: bonds (distance) C4'-P energy: -117.617 bonds (distance) P-C4' energy: -123.941 flat angles C4'-P-C4' energy: -147.754 flat angles P-C4'-P energy: -90.393 tors. eta vs tors. theta energy: -171.835 Dist. restrs. and SS energy: 61.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -1793.215197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.215197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.733411 (E_RNA) where: Base-Base interactions energy: -1254.745 where: short stacking energy: -519.652 Base-Backbone interact. energy: 6.626 local terms energy: -610.613996 where: bonds (distance) C4'-P energy: -108.056 bonds (distance) P-C4' energy: -157.365 flat angles C4'-P-C4' energy: -131.314 flat angles P-C4'-P energy: -71.931 tors. eta vs tors. theta energy: -141.948 Dist. restrs. and SS energy: 65.518 (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: 3 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -3003.123420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3003.123420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3055.193717 (E_RNA) where: Base-Base interactions energy: -2141.836 where: short stacking energy: -916.613 Base-Backbone interact. energy: -2.313 local terms energy: -911.044462 where: bonds (distance) C4'-P energy: -160.080 bonds (distance) P-C4' energy: -149.671 flat angles C4'-P-C4' energy: -191.797 flat angles P-C4'-P energy: -120.746 tors. eta vs tors. theta energy: -288.751 Dist. restrs. and SS energy: 52.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -2876.878294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2876.878294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2924.919993 (E_RNA) where: Base-Base interactions energy: -2023.714 where: short stacking energy: -859.730 Base-Backbone interact. energy: -0.375 local terms energy: -900.831374 where: bonds (distance) C4'-P energy: -163.541 bonds (distance) P-C4' energy: -157.241 flat angles C4'-P-C4' energy: -188.066 flat angles P-C4'-P energy: -137.539 tors. eta vs tors. theta energy: -254.444 Dist. restrs. and SS energy: 48.042 (S_DIST_RNA) chem. 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: -2769.707951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2769.707951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2820.039123 (E_RNA) where: Base-Base interactions energy: -1987.047 where: short stacking energy: -826.979 Base-Backbone interact. energy: 2.189 local terms energy: -835.181126 where: bonds (distance) C4'-P energy: -131.904 bonds (distance) P-C4' energy: -150.432 flat angles C4'-P-C4' energy: -179.069 flat angles P-C4'-P energy: -113.087 tors. eta vs tors. theta energy: -260.688 Dist. restrs. and SS energy: 50.331 (S_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: 325 Temperature: 1.050000 Total energy: -2719.171832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2719.171832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2767.421820 (E_RNA) where: Base-Base interactions energy: -1941.958 where: short stacking energy: -807.510 Base-Backbone interact. energy: -5.065 local terms energy: -820.398604 where: bonds (distance) C4'-P energy: -144.341 bonds (distance) P-C4' energy: -144.960 flat angles C4'-P-C4' energy: -169.390 flat angles P-C4'-P energy: -109.333 tors. eta vs tors. theta energy: -252.375 Dist. restrs. and SS energy: 48.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -2624.960800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2624.960800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2671.293207 (E_RNA) where: Base-Base interactions energy: -1865.513 where: short stacking energy: -793.250 Base-Backbone interact. energy: 1.460 local terms energy: -807.239834 where: bonds (distance) C4'-P energy: -122.010 bonds (distance) P-C4' energy: -145.512 flat angles C4'-P-C4' energy: -183.053 flat angles P-C4'-P energy: -115.403 tors. eta vs tors. theta energy: -241.262 Dist. restrs. and SS energy: 46.332 (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: 4 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -2400.475505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2400.475505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2450.708253 (E_RNA) where: Base-Base interactions energy: -1696.344 where: short stacking energy: -724.253 Base-Backbone interact. energy: -0.810 local terms energy: -753.553665 where: bonds (distance) C4'-P energy: -134.176 bonds (distance) P-C4' energy: -134.925 flat angles C4'-P-C4' energy: -155.368 flat angles P-C4'-P energy: -116.459 tors. eta vs tors. theta energy: -212.625 Dist. restrs. and SS energy: 50.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -2368.150734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.150734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.693958 (E_RNA) where: Base-Base interactions energy: -1684.460 where: short stacking energy: -719.442 Base-Backbone interact. energy: -1.930 local terms energy: -730.304055 where: bonds (distance) C4'-P energy: -143.926 bonds (distance) P-C4' energy: -131.681 flat angles C4'-P-C4' energy: -149.323 flat angles P-C4'-P energy: -93.527 tors. eta vs tors. theta energy: -211.847 Dist. restrs. and SS energy: 48.543 (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: 325 Temperature: 1.250000 Total energy: -2156.573719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.573719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.922575 (E_RNA) where: Base-Base interactions energy: -1548.015 where: short stacking energy: -635.416 Base-Backbone interact. energy: -2.143 local terms energy: -659.764679 where: bonds (distance) C4'-P energy: -125.206 bonds (distance) P-C4' energy: -124.186 flat angles C4'-P-C4' energy: -134.050 flat angles P-C4'-P energy: -95.818 tors. eta vs tors. theta energy: -180.504 Dist. restrs. and SS energy: 53.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -2135.280886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.280886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.664706 (E_RNA) where: Base-Base interactions energy: -1509.155 where: short stacking energy: -638.609 Base-Backbone interact. energy: -1.218 local terms energy: -675.291983 where: bonds (distance) C4'-P energy: -110.399 bonds (distance) P-C4' energy: -132.512 flat angles C4'-P-C4' energy: -139.952 flat angles P-C4'-P energy: -96.234 tors. eta vs tors. theta energy: -196.194 Dist. restrs. and SS energy: 50.384 (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: 9 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -1870.762843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.762843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.703348 (E_RNA) where: Base-Base interactions energy: -1341.078 where: short stacking energy: -555.551 Base-Backbone interact. energy: 7.654 local terms energy: -592.279327 where: bonds (distance) C4'-P energy: -110.558 bonds (distance) P-C4' energy: -116.082 flat angles C4'-P-C4' energy: -138.592 flat angles P-C4'-P energy: -80.096 tors. eta vs tors. theta energy: -146.953 Dist. restrs. and SS energy: 54.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -3016.452551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3016.452551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3070.483823 (E_RNA) where: Base-Base interactions energy: -2153.920 where: short stacking energy: -912.105 Base-Backbone interact. energy: -0.348 local terms energy: -916.216591 where: bonds (distance) C4'-P energy: -160.450 bonds (distance) P-C4' energy: -153.859 flat angles C4'-P-C4' energy: -188.112 flat angles P-C4'-P energy: -127.951 tors. eta vs tors. theta energy: -285.845 Dist. restrs. and SS energy: 54.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -2860.793701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2860.793701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2905.680096 (E_RNA) where: Base-Base interactions energy: -2022.235 where: short stacking energy: -877.440 Base-Backbone interact. energy: -0.957 local terms energy: -882.488389 where: bonds (distance) C4'-P energy: -153.364 bonds (distance) P-C4' energy: -146.106 flat angles C4'-P-C4' energy: -190.035 flat angles P-C4'-P energy: -124.608 tors. eta vs tors. theta energy: -268.375 Dist. restrs. and SS energy: 44.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -2757.050379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2757.050379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2807.671039 (E_RNA) where: Base-Base interactions energy: -1951.976 where: short stacking energy: -827.416 Base-Backbone interact. energy: 1.968 local terms energy: -857.663447 where: bonds (distance) C4'-P energy: -150.208 bonds (distance) P-C4' energy: -161.656 flat angles C4'-P-C4' energy: -177.920 flat angles P-C4'-P energy: -113.054 tors. eta vs tors. theta energy: -254.825 Dist. restrs. and SS energy: 50.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -2685.953473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2685.953473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2733.038051 (E_RNA) where: Base-Base interactions energy: -1922.357 where: short stacking energy: -802.456 Base-Backbone interact. energy: -1.640 local terms energy: -809.041723 where: bonds (distance) C4'-P energy: -139.140 bonds (distance) P-C4' energy: -130.316 flat angles C4'-P-C4' energy: -181.501 flat angles P-C4'-P energy: -115.323 tors. eta vs tors. theta energy: -242.761 Dist. restrs. and SS energy: 47.085 (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: 5 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -2615.507886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2615.507886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2661.453384 (E_RNA) where: Base-Base interactions energy: -1837.327 where: short stacking energy: -783.366 Base-Backbone interact. energy: -1.836 local terms energy: -822.290365 where: bonds (distance) C4'-P energy: -142.072 bonds (distance) P-C4' energy: -141.374 flat angles C4'-P-C4' energy: -183.598 flat angles P-C4'-P energy: -111.557 tors. eta vs tors. theta energy: -243.689 Dist. restrs. and SS energy: 45.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -2419.607482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2419.607482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2477.999407 (E_RNA) where: Base-Base interactions energy: -1729.473 where: short stacking energy: -703.078 Base-Backbone interact. energy: 1.467 local terms energy: -749.993661 where: bonds (distance) C4'-P energy: -130.284 bonds (distance) P-C4' energy: -157.653 flat angles C4'-P-C4' energy: -161.297 flat angles P-C4'-P energy: -97.801 tors. eta vs tors. theta energy: -202.958 Dist. restrs. and SS energy: 58.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -2345.407329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.407329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2393.928738 (E_RNA) where: Base-Base interactions energy: -1629.831 where: short stacking energy: -696.801 Base-Backbone interact. energy: -2.662 local terms energy: -761.436099 where: bonds (distance) C4'-P energy: -148.788 bonds (distance) P-C4' energy: -147.468 flat angles C4'-P-C4' energy: -167.862 flat angles P-C4'-P energy: -82.276 tors. eta vs tors. theta energy: -215.042 Dist. restrs. and SS energy: 48.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -2169.959610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.959610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.627732 (E_RNA) where: Base-Base interactions energy: -1555.179 where: short stacking energy: -623.916 Base-Backbone interact. energy: 1.739 local terms energy: -674.188359 where: bonds (distance) C4'-P energy: -130.609 bonds (distance) P-C4' energy: -122.424 flat angles C4'-P-C4' energy: -158.223 flat angles P-C4'-P energy: -95.514 tors. eta vs tors. theta energy: -167.417 Dist. restrs. and SS energy: 57.668 (S_DIST_RNA) chem. 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: -2114.238783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.238783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.492527 (E_RNA) where: Base-Base interactions energy: -1511.285 where: short stacking energy: -614.421 Base-Backbone interact. energy: -1.218 local terms energy: -652.990221 where: bonds (distance) C4'-P energy: -125.245 bonds (distance) P-C4' energy: -114.832 flat angles C4'-P-C4' energy: -139.851 flat angles P-C4'-P energy: -89.994 tors. eta vs tors. theta energy: -183.069 Dist. restrs. and SS energy: 51.254 (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: 9 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -1925.944754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.944754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.668171 (E_RNA) where: Base-Base interactions energy: -1312.791 where: short stacking energy: -557.009 Base-Backbone interact. energy: 0.448 local terms energy: -677.325216 where: bonds (distance) C4'-P energy: -142.937 bonds (distance) P-C4' energy: -125.454 flat angles C4'-P-C4' energy: -160.207 flat angles P-C4'-P energy: -89.205 tors. eta vs tors. theta energy: -159.522 Dist. restrs. and SS energy: 63.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -2998.152707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2998.152707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3046.863944 (E_RNA) where: Base-Base interactions energy: -2126.132 where: short stacking energy: -910.884 Base-Backbone interact. energy: 0.912 local terms energy: -921.643843 where: bonds (distance) C4'-P energy: -161.230 bonds (distance) P-C4' energy: -141.839 flat angles C4'-P-C4' energy: -195.994 flat angles P-C4'-P energy: -137.884 tors. eta vs tors. theta energy: -284.696 Dist. restrs. and SS energy: 48.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -2872.455478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2872.455478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2919.527158 (E_RNA) where: Base-Base interactions energy: -2028.159 where: short stacking energy: -863.475 Base-Backbone interact. energy: -1.236 local terms energy: -890.132366 where: bonds (distance) C4'-P energy: -150.812 bonds (distance) P-C4' energy: -151.755 flat angles C4'-P-C4' energy: -193.103 flat angles P-C4'-P energy: -125.828 tors. eta vs tors. theta energy: -268.634 Dist. restrs. and SS energy: 47.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -2756.418669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2756.418669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2809.936291 (E_RNA) where: Base-Base interactions energy: -1930.610 where: short stacking energy: -819.717 Base-Backbone interact. energy: -3.556 local terms energy: -875.771025 where: bonds (distance) C4'-P energy: -148.246 bonds (distance) P-C4' energy: -160.857 flat angles C4'-P-C4' energy: -184.308 flat angles P-C4'-P energy: -126.994 tors. eta vs tors. theta energy: -255.366 Dist. restrs. and SS energy: 53.518 (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: 327 Temperature: 1.050000 Total energy: -2687.727271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2687.727271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2732.771167 (E_RNA) where: Base-Base interactions energy: -1896.748 where: short stacking energy: -804.505 Base-Backbone interact. energy: 1.930 local terms energy: -837.953083 where: bonds (distance) C4'-P energy: -135.752 bonds (distance) P-C4' energy: -147.495 flat angles C4'-P-C4' energy: -182.356 flat angles P-C4'-P energy: -119.764 tors. eta vs tors. theta energy: -252.588 Dist. restrs. and SS energy: 45.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -2631.010831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2631.010831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2677.017578 (E_RNA) where: Base-Base interactions energy: -1871.673 where: short stacking energy: -782.958 Base-Backbone interact. energy: -1.218 local terms energy: -804.127418 where: bonds (distance) C4'-P energy: -131.666 bonds (distance) P-C4' energy: -149.050 flat angles C4'-P-C4' energy: -166.193 flat angles P-C4'-P energy: -113.647 tors. eta vs tors. theta energy: -243.572 Dist. restrs. and SS energy: 46.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -2422.641055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2422.641055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2477.158701 (E_RNA) where: Base-Base interactions energy: -1712.071 where: short stacking energy: -705.412 Base-Backbone interact. energy: -3.292 local terms energy: -761.796105 where: bonds (distance) C4'-P energy: -149.495 bonds (distance) P-C4' energy: -131.641 flat angles C4'-P-C4' energy: -159.204 flat angles P-C4'-P energy: -101.274 tors. eta vs tors. theta energy: -220.183 Dist. restrs. and SS energy: 54.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -2355.015806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2355.015806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2401.087552 (E_RNA) where: Base-Base interactions energy: -1691.758 where: short stacking energy: -713.018 Base-Backbone interact. energy: -1.339 local terms energy: -707.990878 where: bonds (distance) C4'-P energy: -106.628 bonds (distance) P-C4' energy: -140.780 flat angles C4'-P-C4' energy: -149.651 flat angles P-C4'-P energy: -101.806 tors. eta vs tors. theta energy: -209.125 Dist. restrs. and SS energy: 46.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -2181.759867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.759867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.049297 (E_RNA) where: Base-Base interactions energy: -1538.814 where: short stacking energy: -615.815 Base-Backbone interact. energy: 0.027 local terms energy: -696.261876 where: bonds (distance) C4'-P energy: -140.883 bonds (distance) P-C4' energy: -152.999 flat angles C4'-P-C4' energy: -145.729 flat angles P-C4'-P energy: -75.835 tors. eta vs tors. theta energy: -180.817 Dist. restrs. and SS energy: 53.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -2100.738730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.738730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.556633 (E_RNA) where: Base-Base interactions energy: -1477.971 where: short stacking energy: -619.535 Base-Backbone interact. energy: -0.004 local terms energy: -676.582146 where: bonds (distance) C4'-P energy: -124.030 bonds (distance) P-C4' energy: -127.069 flat angles C4'-P-C4' energy: -147.074 flat angles P-C4'-P energy: -91.285 tors. eta vs tors. theta energy: -187.124 Dist. restrs. and SS energy: 53.818 (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: 9 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -1871.064839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.064839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.169668 (E_RNA) where: Base-Base interactions energy: -1314.757 where: short stacking energy: -544.241 Base-Backbone interact. energy: -4.151 local terms energy: -623.262324 where: bonds (distance) C4'-P energy: -126.414 bonds (distance) P-C4' energy: -120.420 flat angles C4'-P-C4' energy: -140.415 flat angles P-C4'-P energy: -92.070 tors. eta vs tors. theta energy: -143.943 Dist. restrs. and SS energy: 71.105 (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: 328 Temperature: 0.900000 Total energy: -2994.212345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2994.212345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3044.500435 (E_RNA) where: Base-Base interactions energy: -2108.672 where: short stacking energy: -876.242 Base-Backbone interact. energy: -3.185 local terms energy: -932.643820 where: bonds (distance) C4'-P energy: -159.057 bonds (distance) P-C4' energy: -174.524 flat angles C4'-P-C4' energy: -191.858 flat angles P-C4'-P energy: -128.588 tors. eta vs tors. theta energy: -278.617 Dist. restrs. and SS energy: 50.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -2883.871573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2883.871573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2926.997592 (E_RNA) where: Base-Base interactions energy: -2035.425 where: short stacking energy: -871.868 Base-Backbone interact. energy: 1.145 local terms energy: -892.717601 where: bonds (distance) C4'-P energy: -145.362 bonds (distance) P-C4' energy: -141.962 flat angles C4'-P-C4' energy: -193.402 flat angles P-C4'-P energy: -133.326 tors. eta vs tors. theta energy: -278.665 Dist. restrs. and SS energy: 43.126 (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: 6 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -2759.299149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2759.299149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2815.015483 (E_RNA) where: Base-Base interactions energy: -1950.200 where: short stacking energy: -844.237 Base-Backbone interact. energy: 1.398 local terms energy: -866.213428 where: bonds (distance) C4'-P energy: -157.512 bonds (distance) P-C4' energy: -150.217 flat angles C4'-P-C4' energy: -179.223 flat angles P-C4'-P energy: -118.926 tors. eta vs tors. theta energy: -260.335 Dist. restrs. and SS energy: 55.716 (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: 328 Temperature: 1.050000 Total energy: -2675.494241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2675.494241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2719.487141 (E_RNA) where: Base-Base interactions energy: -1893.755 where: short stacking energy: -792.102 Base-Backbone interact. energy: 0.507 local terms energy: -826.238848 where: bonds (distance) C4'-P energy: -145.147 bonds (distance) P-C4' energy: -145.416 flat angles C4'-P-C4' energy: -167.566 flat angles P-C4'-P energy: -118.151 tors. eta vs tors. theta energy: -249.959 Dist. restrs. and SS energy: 43.993 (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: 8 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -2659.806196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2659.806196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2711.934150 (E_RNA) where: Base-Base interactions energy: -1877.988 where: short stacking energy: -786.605 Base-Backbone interact. energy: -7.105 local terms energy: -826.840941 where: bonds (distance) C4'-P energy: -130.499 bonds (distance) P-C4' energy: -139.869 flat angles C4'-P-C4' energy: -192.580 flat angles P-C4'-P energy: -125.377 tors. eta vs tors. theta energy: -238.516 Dist. restrs. and SS energy: 52.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -2435.383267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2435.383267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2484.822260 (E_RNA) where: Base-Base interactions energy: -1737.363 where: short stacking energy: -699.547 Base-Backbone interact. energy: 0.065 local terms energy: -747.524487 where: bonds (distance) C4'-P energy: -138.195 bonds (distance) P-C4' energy: -147.193 flat angles C4'-P-C4' energy: -159.257 flat angles P-C4'-P energy: -90.353 tors. eta vs tors. theta energy: -212.526 Dist. restrs. and SS energy: 49.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -2358.539605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2358.539605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2405.954808 (E_RNA) where: Base-Base interactions energy: -1663.181 where: short stacking energy: -682.839 Base-Backbone interact. energy: -1.246 local terms energy: -741.527149 where: bonds (distance) C4'-P energy: -136.556 bonds (distance) P-C4' energy: -138.993 flat angles C4'-P-C4' energy: -151.412 flat angles P-C4'-P energy: -109.453 tors. eta vs tors. theta energy: -205.113 Dist. restrs. and SS energy: 47.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -2266.455179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.455179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.626259 (E_RNA) where: Base-Base interactions energy: -1610.529 where: short stacking energy: -667.291 Base-Backbone interact. energy: -0.524 local terms energy: -711.573510 where: bonds (distance) C4'-P energy: -150.715 bonds (distance) P-C4' energy: -114.946 flat angles C4'-P-C4' energy: -148.731 flat angles P-C4'-P energy: -101.955 tors. eta vs tors. theta energy: -195.226 Dist. restrs. and SS energy: 56.171 (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: 10 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -2099.591167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.591167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.643971 (E_RNA) where: Base-Base interactions energy: -1489.246 where: short stacking energy: -606.646 Base-Backbone interact. energy: 0.157 local terms energy: -661.554736 where: bonds (distance) C4'-P energy: -118.906 bonds (distance) P-C4' energy: -117.545 flat angles C4'-P-C4' energy: -141.671 flat angles P-C4'-P energy: -101.743 tors. eta vs tors. theta energy: -181.689 Dist. restrs. and SS energy: 51.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -1892.152182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.152182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.305623 (E_RNA) where: Base-Base interactions energy: -1314.817 where: short stacking energy: -541.997 Base-Backbone interact. energy: -2.026 local terms energy: -630.462278 where: bonds (distance) C4'-P energy: -135.704 bonds (distance) P-C4' energy: -122.080 flat angles C4'-P-C4' energy: -145.903 flat angles P-C4'-P energy: -77.768 tors. eta vs tors. theta energy: -149.007 Dist. restrs. and SS energy: 55.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -3004.546956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3004.546956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3055.374670 (E_RNA) where: Base-Base interactions energy: -2119.741 where: short stacking energy: -895.048 Base-Backbone interact. energy: -1.706 local terms energy: -933.927314 where: bonds (distance) C4'-P energy: -156.250 bonds (distance) P-C4' energy: -166.851 flat angles C4'-P-C4' energy: -203.295 flat angles P-C4'-P energy: -135.025 tors. eta vs tors. theta energy: -272.508 Dist. restrs. and SS energy: 50.828 (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: 329 Temperature: 0.950000 Total energy: -2864.798942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2864.798942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2908.694773 (E_RNA) where: Base-Base interactions energy: -1996.079 where: short stacking energy: -860.632 Base-Backbone interact. energy: -4.582 local terms energy: -908.033214 where: bonds (distance) C4'-P energy: -153.359 bonds (distance) P-C4' energy: -168.145 flat angles C4'-P-C4' energy: -186.880 flat angles P-C4'-P energy: -133.846 tors. eta vs tors. theta energy: -265.802 Dist. restrs. and SS energy: 43.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -2760.145469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2760.145469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2807.933569 (E_RNA) where: Base-Base interactions energy: -1952.647 where: short stacking energy: -829.962 Base-Backbone interact. energy: -1.505 local terms energy: -853.781567 where: bonds (distance) C4'-P energy: -143.352 bonds (distance) P-C4' energy: -137.342 flat angles C4'-P-C4' energy: -186.597 flat angles P-C4'-P energy: -126.635 tors. eta vs tors. theta energy: -259.856 Dist. restrs. and SS energy: 47.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -2676.009411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2676.009411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2722.376426 (E_RNA) where: Base-Base interactions energy: -1889.743 where: short stacking energy: -789.521 Base-Backbone interact. energy: -2.168 local terms energy: -830.466130 where: bonds (distance) C4'-P energy: -141.091 bonds (distance) P-C4' energy: -143.298 flat angles C4'-P-C4' energy: -185.419 flat angles P-C4'-P energy: -119.997 tors. eta vs tors. theta energy: -240.661 Dist. restrs. and SS energy: 46.367 (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: 5 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -2609.645472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2609.645472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2653.463449 (E_RNA) where: Base-Base interactions energy: -1880.612 where: short stacking energy: -792.726 Base-Backbone interact. energy: -1.189 local terms energy: -771.662203 where: bonds (distance) C4'-P energy: -140.325 bonds (distance) P-C4' energy: -122.818 flat angles C4'-P-C4' energy: -170.504 flat angles P-C4'-P energy: -100.119 tors. eta vs tors. theta energy: -237.895 Dist. restrs. and SS energy: 43.818 (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: 2 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -2401.178494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2401.178494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2448.018900 (E_RNA) where: Base-Base interactions energy: -1691.256 where: short stacking energy: -725.239 Base-Backbone interact. energy: -2.297 local terms energy: -754.465431 where: bonds (distance) C4'-P energy: -113.635 bonds (distance) P-C4' energy: -143.380 flat angles C4'-P-C4' energy: -172.342 flat angles P-C4'-P energy: -107.994 tors. eta vs tors. theta energy: -217.114 Dist. restrs. and SS energy: 46.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -2358.567410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2358.567410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2414.105173 (E_RNA) where: Base-Base interactions energy: -1687.490 where: short stacking energy: -681.319 Base-Backbone interact. energy: -0.134 local terms energy: -726.481439 where: bonds (distance) C4'-P energy: -126.431 bonds (distance) P-C4' energy: -163.808 flat angles C4'-P-C4' energy: -159.999 flat angles P-C4'-P energy: -78.812 tors. eta vs tors. theta energy: -197.431 Dist. restrs. and SS energy: 55.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -2253.935802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.935802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.993847 (E_RNA) where: Base-Base interactions energy: -1598.658 where: short stacking energy: -650.371 Base-Backbone interact. energy: -0.873 local terms energy: -705.462533 where: bonds (distance) C4'-P energy: -117.941 bonds (distance) P-C4' energy: -145.715 flat angles C4'-P-C4' energy: -150.510 flat angles P-C4'-P energy: -93.682 tors. eta vs tors. theta energy: -197.615 Dist. restrs. and SS energy: 51.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -2123.671861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.671861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.504306 (E_RNA) where: Base-Base interactions energy: -1517.553 where: short stacking energy: -635.405 Base-Backbone interact. energy: -0.248 local terms energy: -659.702727 where: bonds (distance) C4'-P energy: -119.666 bonds (distance) P-C4' energy: -127.834 flat angles C4'-P-C4' energy: -132.337 flat angles P-C4'-P energy: -92.811 tors. eta vs tors. theta energy: -187.055 Dist. restrs. and SS energy: 53.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -1906.616110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.616110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.801605 (E_RNA) where: Base-Base interactions energy: -1350.468 where: short stacking energy: -541.457 Base-Backbone interact. energy: -3.776 local terms energy: -615.556926 where: bonds (distance) C4'-P energy: -104.793 bonds (distance) P-C4' energy: -129.447 flat angles C4'-P-C4' energy: -146.104 flat angles P-C4'-P energy: -74.875 tors. eta vs tors. theta energy: -160.339 Dist. restrs. and SS energy: 63.185 (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: 3 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -2984.945681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2984.945681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3033.002952 (E_RNA) where: Base-Base interactions energy: -2105.263 where: short stacking energy: -870.879 Base-Backbone interact. energy: -3.598 local terms energy: -924.141969 where: bonds (distance) C4'-P energy: -150.921 bonds (distance) P-C4' energy: -171.132 flat angles C4'-P-C4' energy: -195.281 flat angles P-C4'-P energy: -125.302 tors. eta vs tors. theta energy: -281.506 Dist. restrs. and SS energy: 48.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -2879.163893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2879.163893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2926.133370 (E_RNA) where: Base-Base interactions energy: -2004.960 where: short stacking energy: -854.617 Base-Backbone interact. energy: -2.722 local terms energy: -918.450670 where: bonds (distance) C4'-P energy: -164.148 bonds (distance) P-C4' energy: -163.500 flat angles C4'-P-C4' energy: -194.756 flat angles P-C4'-P energy: -127.681 tors. eta vs tors. theta energy: -268.366 Dist. restrs. and SS energy: 46.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -2745.330062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2745.330062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2790.787088 (E_RNA) where: Base-Base interactions energy: -1927.244 where: short stacking energy: -793.358 Base-Backbone interact. energy: 0.597 local terms energy: -864.139892 where: bonds (distance) C4'-P energy: -149.234 bonds (distance) P-C4' energy: -169.957 flat angles C4'-P-C4' energy: -175.742 flat angles P-C4'-P energy: -117.280 tors. eta vs tors. theta energy: -251.928 Dist. restrs. and SS energy: 45.457 (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: 8 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -2709.584153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2709.584153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2754.389844 (E_RNA) where: Base-Base interactions energy: -1936.301 where: short stacking energy: -793.018 Base-Backbone interact. energy: 1.594 local terms energy: -819.682485 where: bonds (distance) C4'-P energy: -140.166 bonds (distance) P-C4' energy: -143.491 flat angles C4'-P-C4' energy: -178.993 flat angles P-C4'-P energy: -104.643 tors. eta vs tors. theta energy: -252.389 Dist. restrs. and SS energy: 44.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -2618.476704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2618.476704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2663.291696 (E_RNA) where: Base-Base interactions energy: -1836.391 where: short stacking energy: -773.113 Base-Backbone interact. energy: -3.986 local terms energy: -822.914821 where: bonds (distance) C4'-P energy: -152.674 bonds (distance) P-C4' energy: -145.452 flat angles C4'-P-C4' energy: -164.914 flat angles P-C4'-P energy: -115.523 tors. eta vs tors. theta energy: -244.352 Dist. restrs. and SS energy: 44.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -2393.148860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2393.148860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2441.054852 (E_RNA) where: Base-Base interactions energy: -1645.720 where: short stacking energy: -684.587 Base-Backbone interact. energy: -2.136 local terms energy: -793.198469 where: bonds (distance) C4'-P energy: -145.245 bonds (distance) P-C4' energy: -152.649 flat angles C4'-P-C4' energy: -188.697 flat angles P-C4'-P energy: -89.414 tors. eta vs tors. theta energy: -217.193 Dist. restrs. and SS energy: 47.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -2294.718927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.718927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2351.056497 (E_RNA) where: Base-Base interactions energy: -1627.290 where: short stacking energy: -689.706 Base-Backbone interact. energy: -4.286 local terms energy: -719.480397 where: bonds (distance) C4'-P energy: -113.964 bonds (distance) P-C4' energy: -131.288 flat angles C4'-P-C4' energy: -163.431 flat angles P-C4'-P energy: -100.710 tors. eta vs tors. theta energy: -210.088 Dist. restrs. and SS energy: 56.338 (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: 4 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -2346.872475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2346.872475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2403.593336 (E_RNA) where: Base-Base interactions energy: -1685.769 where: short stacking energy: -682.428 Base-Backbone interact. energy: -1.647 local terms energy: -716.176499 where: bonds (distance) C4'-P energy: -115.819 bonds (distance) P-C4' energy: -137.009 flat angles C4'-P-C4' energy: -151.507 flat angles P-C4'-P energy: -99.008 tors. eta vs tors. theta energy: -212.833 Dist. restrs. and SS energy: 56.721 (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: 330 Temperature: 1.300000 Total energy: -2098.198522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.198522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.302416 (E_RNA) where: Base-Base interactions energy: -1488.731 where: short stacking energy: -599.562 Base-Backbone interact. energy: -3.587 local terms energy: -653.984232 where: bonds (distance) C4'-P energy: -105.764 bonds (distance) P-C4' energy: -136.896 flat angles C4'-P-C4' energy: -135.140 flat angles P-C4'-P energy: -92.652 tors. eta vs tors. theta energy: -183.532 Dist. restrs. and SS energy: 48.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -1940.935934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.935934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.903738 (E_RNA) where: Base-Base interactions energy: -1337.399 where: short stacking energy: -555.076 Base-Backbone interact. energy: -0.759 local terms energy: -653.746636 where: bonds (distance) C4'-P energy: -115.004 bonds (distance) P-C4' energy: -140.706 flat angles C4'-P-C4' energy: -145.137 flat angles P-C4'-P energy: -90.974 tors. eta vs tors. theta energy: -161.926 Dist. restrs. and SS energy: 50.968 (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: 3 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -3000.514888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3000.514888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3048.223684 (E_RNA) where: Base-Base interactions energy: -2113.822 where: short stacking energy: -893.348 Base-Backbone interact. energy: -2.570 local terms energy: -931.832016 where: bonds (distance) C4'-P energy: -164.307 bonds (distance) P-C4' energy: -155.075 flat angles C4'-P-C4' energy: -199.377 flat angles P-C4'-P energy: -136.896 tors. eta vs tors. theta energy: -276.176 Dist. restrs. and SS energy: 47.709 (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: 1 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -2875.369649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2875.369649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2920.143694 (E_RNA) where: Base-Base interactions energy: -2013.660 where: short stacking energy: -840.207 Base-Backbone interact. energy: -0.341 local terms energy: -906.142784 where: bonds (distance) C4'-P energy: -160.211 bonds (distance) P-C4' energy: -165.692 flat angles C4'-P-C4' energy: -184.093 flat angles P-C4'-P energy: -134.185 tors. eta vs tors. theta energy: -261.962 Dist. restrs. and SS energy: 44.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -2767.328920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2767.328920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2815.377377 (E_RNA) where: Base-Base interactions energy: -1943.514 where: short stacking energy: -811.039 Base-Backbone interact. energy: -1.728 local terms energy: -870.136324 where: bonds (distance) C4'-P energy: -152.726 bonds (distance) P-C4' energy: -163.660 flat angles C4'-P-C4' energy: -181.896 flat angles P-C4'-P energy: -116.479 tors. eta vs tors. theta energy: -255.375 Dist. restrs. and SS energy: 48.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -2738.416149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2738.416149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2787.720231 (E_RNA) where: Base-Base interactions energy: -1908.827 where: short stacking energy: -790.876 Base-Backbone interact. energy: -3.469 local terms energy: -875.424372 where: bonds (distance) C4'-P energy: -151.708 bonds (distance) P-C4' energy: -153.023 flat angles C4'-P-C4' energy: -191.002 flat angles P-C4'-P energy: -129.784 tors. eta vs tors. theta energy: -249.908 Dist. restrs. and SS energy: 49.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -2608.559152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2608.559152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2652.133984 (E_RNA) where: Base-Base interactions energy: -1863.278 where: short stacking energy: -772.501 Base-Backbone interact. energy: -4.215 local terms energy: -784.641388 where: bonds (distance) C4'-P energy: -129.190 bonds (distance) P-C4' energy: -133.491 flat angles C4'-P-C4' energy: -169.079 flat angles P-C4'-P energy: -110.655 tors. eta vs tors. theta energy: -242.226 Dist. restrs. and SS energy: 43.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -2462.875593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2462.875593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2523.237691 (E_RNA) where: Base-Base interactions energy: -1725.319 where: short stacking energy: -744.161 Base-Backbone interact. energy: -0.613 local terms energy: -797.305702 where: bonds (distance) C4'-P energy: -127.412 bonds (distance) P-C4' energy: -152.693 flat angles C4'-P-C4' energy: -163.617 flat angles P-C4'-P energy: -111.669 tors. eta vs tors. theta energy: -241.915 Dist. restrs. and SS energy: 60.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -2356.280220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2356.280220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2402.068227 (E_RNA) where: Base-Base interactions energy: -1673.700 where: short stacking energy: -711.099 Base-Backbone interact. energy: -2.565 local terms energy: -725.803835 where: bonds (distance) C4'-P energy: -131.094 bonds (distance) P-C4' energy: -125.609 flat angles C4'-P-C4' energy: -146.923 flat angles P-C4'-P energy: -110.743 tors. eta vs tors. theta energy: -211.434 Dist. restrs. and SS energy: 45.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -2284.198919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2284.198919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2337.416877 (E_RNA) where: Base-Base interactions energy: -1672.609 where: short stacking energy: -687.025 Base-Backbone interact. energy: -0.282 local terms energy: -664.525582 where: bonds (distance) C4'-P energy: -113.052 bonds (distance) P-C4' energy: -101.230 flat angles C4'-P-C4' energy: -158.124 flat angles P-C4'-P energy: -83.881 tors. eta vs tors. theta energy: -208.238 Dist. restrs. and SS energy: 53.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -2126.746916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.746916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.419809 (E_RNA) where: Base-Base interactions energy: -1502.518 where: short stacking energy: -637.961 Base-Backbone interact. energy: 2.277 local terms energy: -679.178836 where: bonds (distance) C4'-P energy: -122.802 bonds (distance) P-C4' energy: -123.632 flat angles C4'-P-C4' energy: -148.068 flat angles P-C4'-P energy: -96.495 tors. eta vs tors. theta energy: -188.183 Dist. restrs. and SS energy: 52.673 (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: 9 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -1811.263745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.263745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.230613 (E_RNA) where: Base-Base interactions energy: -1277.114 where: short stacking energy: -535.593 Base-Backbone interact. energy: 0.536 local terms energy: -600.652882 where: bonds (distance) C4'-P energy: -113.070 bonds (distance) P-C4' energy: -118.433 flat angles C4'-P-C4' energy: -151.473 flat angles P-C4'-P energy: -64.914 tors. eta vs tors. theta energy: -152.763 Dist. restrs. and SS energy: 65.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -2992.146530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2992.146530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3039.093896 (E_RNA) where: Base-Base interactions energy: -2159.878 where: short stacking energy: -902.640 Base-Backbone interact. energy: -1.357 local terms energy: -877.859579 where: bonds (distance) C4'-P energy: -138.322 bonds (distance) P-C4' energy: -154.847 flat angles C4'-P-C4' energy: -183.489 flat angles P-C4'-P energy: -125.762 tors. eta vs tors. theta energy: -275.440 Dist. restrs. and SS energy: 46.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -2899.329256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2899.329256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2941.822271 (E_RNA) where: Base-Base interactions energy: -2021.693 where: short stacking energy: -863.063 Base-Backbone interact. energy: 3.240 local terms energy: -923.369364 where: bonds (distance) C4'-P energy: -165.504 bonds (distance) P-C4' energy: -163.048 flat angles C4'-P-C4' energy: -188.090 flat angles P-C4'-P energy: -132.773 tors. eta vs tors. theta energy: -273.955 Dist. restrs. and SS energy: 42.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -2760.882200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2760.882200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2806.800780 (E_RNA) where: Base-Base interactions energy: -1953.827 where: short stacking energy: -803.210 Base-Backbone interact. energy: -4.356 local terms energy: -848.617627 where: bonds (distance) C4'-P energy: -162.693 bonds (distance) P-C4' energy: -138.363 flat angles C4'-P-C4' energy: -180.487 flat angles P-C4'-P energy: -111.083 tors. eta vs tors. theta energy: -255.991 Dist. restrs. and SS energy: 45.919 (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: 8 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -2741.105305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2741.105305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2792.842244 (E_RNA) where: Base-Base interactions energy: -1918.308 where: short stacking energy: -820.638 Base-Backbone interact. energy: -1.385 local terms energy: -873.148737 where: bonds (distance) C4'-P energy: -147.761 bonds (distance) P-C4' energy: -162.418 flat angles C4'-P-C4' energy: -190.575 flat angles P-C4'-P energy: -118.740 tors. eta vs tors. theta energy: -253.655 Dist. restrs. and SS energy: 51.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -2600.054113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2600.054113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2642.864782 (E_RNA) where: Base-Base interactions energy: -1816.272 where: short stacking energy: -771.636 Base-Backbone interact. energy: -1.100 local terms energy: -825.492531 where: bonds (distance) C4'-P energy: -154.127 bonds (distance) P-C4' energy: -139.547 flat angles C4'-P-C4' energy: -164.679 flat angles P-C4'-P energy: -122.110 tors. eta vs tors. theta energy: -245.030 Dist. restrs. and SS energy: 42.811 (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: 7 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -2395.666866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2395.666866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2458.518177 (E_RNA) where: Base-Base interactions energy: -1711.411 where: short stacking energy: -706.969 Base-Backbone interact. energy: -0.739 local terms energy: -746.368408 where: bonds (distance) C4'-P energy: -131.319 bonds (distance) P-C4' energy: -135.746 flat angles C4'-P-C4' energy: -153.149 flat angles P-C4'-P energy: -112.839 tors. eta vs tors. theta energy: -213.315 Dist. restrs. and SS energy: 62.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -2320.260648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.260648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2366.054321 (E_RNA) where: Base-Base interactions energy: -1638.622 where: short stacking energy: -705.199 Base-Backbone interact. energy: 2.470 local terms energy: -729.902326 where: bonds (distance) C4'-P energy: -137.427 bonds (distance) P-C4' energy: -114.488 flat angles C4'-P-C4' energy: -148.480 flat angles P-C4'-P energy: -109.594 tors. eta vs tors. theta energy: -219.914 Dist. restrs. and SS energy: 45.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -2265.370117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2265.370117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2321.898913 (E_RNA) where: Base-Base interactions energy: -1647.747 where: short stacking energy: -668.768 Base-Backbone interact. energy: 0.239 local terms energy: -674.390887 where: bonds (distance) C4'-P energy: -119.537 bonds (distance) P-C4' energy: -122.243 flat angles C4'-P-C4' energy: -145.500 flat angles P-C4'-P energy: -94.857 tors. eta vs tors. theta energy: -192.255 Dist. restrs. and SS energy: 56.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -2178.372487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.372487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.194187 (E_RNA) where: Base-Base interactions energy: -1534.794 where: short stacking energy: -651.873 Base-Backbone interact. energy: -1.977 local terms energy: -689.423501 where: bonds (distance) C4'-P energy: -118.523 bonds (distance) P-C4' energy: -130.885 flat angles C4'-P-C4' energy: -141.413 flat angles P-C4'-P energy: -102.216 tors. eta vs tors. theta energy: -196.386 Dist. restrs. and SS energy: 47.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -1889.122069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.122069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.646700 (E_RNA) where: Base-Base interactions energy: -1325.295 where: short stacking energy: -533.306 Base-Backbone interact. energy: -2.871 local terms energy: -620.480729 where: bonds (distance) C4'-P energy: -110.641 bonds (distance) P-C4' energy: -134.654 flat angles C4'-P-C4' energy: -133.487 flat angles P-C4'-P energy: -76.872 tors. eta vs tors. theta energy: -164.827 Dist. restrs. and SS energy: 59.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -3009.809808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3009.809808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3058.062802 (E_RNA) where: Base-Base interactions energy: -2138.336 where: short stacking energy: -887.326 Base-Backbone interact. energy: -3.138 local terms energy: -916.588706 where: bonds (distance) C4'-P energy: -156.430 bonds (distance) P-C4' energy: -157.213 flat angles C4'-P-C4' energy: -192.079 flat angles P-C4'-P energy: -130.636 tors. eta vs tors. theta energy: -280.230 Dist. restrs. and SS energy: 48.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -2900.709474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2900.709474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2946.109075 (E_RNA) where: Base-Base interactions energy: -2056.494 where: short stacking energy: -893.513 Base-Backbone interact. energy: -0.652 local terms energy: -888.963715 where: bonds (distance) C4'-P energy: -156.914 bonds (distance) P-C4' energy: -153.483 flat angles C4'-P-C4' energy: -180.139 flat angles P-C4'-P energy: -131.004 tors. eta vs tors. theta energy: -267.423 Dist. restrs. and SS energy: 45.400 (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: 6 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -2785.586128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2785.586128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2835.390433 (E_RNA) where: Base-Base interactions energy: -1976.419 where: short stacking energy: -825.501 Base-Backbone interact. energy: 1.170 local terms energy: -860.141027 where: bonds (distance) C4'-P energy: -148.482 bonds (distance) P-C4' energy: -168.092 flat angles C4'-P-C4' energy: -172.604 flat angles P-C4'-P energy: -125.361 tors. eta vs tors. theta energy: -245.602 Dist. restrs. and SS energy: 49.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -2691.951506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2691.951506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2738.835617 (E_RNA) where: Base-Base interactions energy: -1930.360 where: short stacking energy: -805.719 Base-Backbone interact. energy: 0.956 local terms energy: -809.431063 where: bonds (distance) C4'-P energy: -120.730 bonds (distance) P-C4' energy: -149.981 flat angles C4'-P-C4' energy: -174.498 flat angles P-C4'-P energy: -115.126 tors. eta vs tors. theta energy: -249.096 Dist. restrs. and SS energy: 46.884 (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: 5 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -2616.769830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2616.769830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2665.328726 (E_RNA) where: Base-Base interactions energy: -1859.514 where: short stacking energy: -776.012 Base-Backbone interact. energy: -1.482 local terms energy: -804.333286 where: bonds (distance) C4'-P energy: -141.443 bonds (distance) P-C4' energy: -147.403 flat angles C4'-P-C4' energy: -163.768 flat angles P-C4'-P energy: -118.476 tors. eta vs tors. theta energy: -233.243 Dist. restrs. and SS energy: 48.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -2400.895522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2400.895522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2457.118122 (E_RNA) where: Base-Base interactions energy: -1713.026 where: short stacking energy: -704.799 Base-Backbone interact. energy: -3.710 local terms energy: -740.382028 where: bonds (distance) C4'-P energy: -117.273 bonds (distance) P-C4' energy: -148.678 flat angles C4'-P-C4' energy: -160.937 flat angles P-C4'-P energy: -103.873 tors. eta vs tors. theta energy: -209.621 Dist. restrs. and SS energy: 56.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -2379.904227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2379.904227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2427.921622 (E_RNA) where: Base-Base interactions energy: -1690.034 where: short stacking energy: -730.774 Base-Backbone interact. energy: -1.002 local terms energy: -736.885094 where: bonds (distance) C4'-P energy: -110.863 bonds (distance) P-C4' energy: -129.969 flat angles C4'-P-C4' energy: -163.450 flat angles P-C4'-P energy: -98.817 tors. eta vs tors. theta energy: -233.786 Dist. restrs. and SS energy: 48.017 (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: 4 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -2250.911944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.911944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.085562 (E_RNA) where: Base-Base interactions energy: -1626.390 where: short stacking energy: -673.103 Base-Backbone interact. energy: -5.294 local terms energy: -684.401359 where: bonds (distance) C4'-P energy: -126.007 bonds (distance) P-C4' energy: -118.944 flat angles C4'-P-C4' energy: -143.940 flat angles P-C4'-P energy: -84.279 tors. eta vs tors. theta energy: -211.231 Dist. restrs. and SS energy: 65.174 (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: 333 Temperature: 1.300000 Total energy: -2076.199445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.199445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.936298 (E_RNA) where: Base-Base interactions energy: -1487.789 where: short stacking energy: -620.961 Base-Backbone interact. energy: -2.760 local terms energy: -646.387003 where: bonds (distance) C4'-P energy: -127.553 bonds (distance) P-C4' energy: -105.916 flat angles C4'-P-C4' energy: -155.276 flat angles P-C4'-P energy: -83.119 tors. eta vs tors. theta energy: -174.524 Dist. restrs. and SS energy: 60.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -1954.014785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.014785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.139407 (E_RNA) where: Base-Base interactions energy: -1356.209 where: short stacking energy: -567.826 Base-Backbone interact. energy: 0.398 local terms energy: -654.328412 where: bonds (distance) C4'-P energy: -122.403 bonds (distance) P-C4' energy: -128.998 flat angles C4'-P-C4' energy: -129.092 flat angles P-C4'-P energy: -98.847 tors. eta vs tors. theta energy: -174.989 Dist. restrs. and SS energy: 56.125 (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: 334 Temperature: 0.900000 Total energy: -2975.018582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2975.018582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3023.426295 (E_RNA) where: Base-Base interactions energy: -2102.970 where: short stacking energy: -883.659 Base-Backbone interact. energy: -1.345 local terms energy: -919.112053 where: bonds (distance) C4'-P energy: -175.146 bonds (distance) P-C4' energy: -154.660 flat angles C4'-P-C4' energy: -182.282 flat angles P-C4'-P energy: -133.397 tors. eta vs tors. theta energy: -273.627 Dist. restrs. and SS energy: 48.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -2887.396508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2887.396508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2929.055005 (E_RNA) where: Base-Base interactions energy: -2008.339 where: short stacking energy: -868.837 Base-Backbone interact. energy: -2.563 local terms energy: -918.152152 where: bonds (distance) C4'-P energy: -151.814 bonds (distance) P-C4' energy: -155.107 flat angles C4'-P-C4' energy: -192.444 flat angles P-C4'-P energy: -147.683 tors. eta vs tors. theta energy: -271.104 Dist. restrs. and SS energy: 41.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -2813.253934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2813.253934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2865.172617 (E_RNA) where: Base-Base interactions energy: -2006.748 where: short stacking energy: -842.303 Base-Backbone interact. energy: -1.474 local terms energy: -856.950682 where: bonds (distance) C4'-P energy: -155.180 bonds (distance) P-C4' energy: -157.792 flat angles C4'-P-C4' energy: -177.090 flat angles P-C4'-P energy: -112.620 tors. eta vs tors. theta energy: -254.269 Dist. restrs. and SS energy: 51.919 (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: 6 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -2733.622811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2733.622811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2778.041760 (E_RNA) where: Base-Base interactions energy: -1961.986 where: short stacking energy: -835.564 Base-Backbone interact. energy: -2.551 local terms energy: -813.505409 where: bonds (distance) C4'-P energy: -140.347 bonds (distance) P-C4' energy: -134.732 flat angles C4'-P-C4' energy: -173.977 flat angles P-C4'-P energy: -108.044 tors. eta vs tors. theta energy: -256.405 Dist. restrs. and SS energy: 44.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -2606.845355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2606.845355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2652.667287 (E_RNA) where: Base-Base interactions energy: -1849.816 where: short stacking energy: -776.962 Base-Backbone interact. energy: -2.356 local terms energy: -800.495635 where: bonds (distance) C4'-P energy: -143.642 bonds (distance) P-C4' energy: -126.367 flat angles C4'-P-C4' energy: -178.620 flat angles P-C4'-P energy: -114.884 tors. eta vs tors. theta energy: -236.983 Dist. restrs. and SS energy: 45.822 (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: 7 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -2374.885780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2374.885780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.007374 (E_RNA) where: Base-Base interactions energy: -1675.686 where: short stacking energy: -704.619 Base-Backbone interact. energy: -0.135 local terms energy: -757.186932 where: bonds (distance) C4'-P energy: -140.435 bonds (distance) P-C4' energy: -145.229 flat angles C4'-P-C4' energy: -158.246 flat angles P-C4'-P energy: -105.986 tors. eta vs tors. theta energy: -207.291 Dist. restrs. and SS energy: 58.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -2380.262745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2380.262745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2432.473506 (E_RNA) where: Base-Base interactions energy: -1654.431 where: short stacking energy: -695.605 Base-Backbone interact. energy: -0.525 local terms energy: -777.517559 where: bonds (distance) C4'-P energy: -131.769 bonds (distance) P-C4' energy: -138.489 flat angles C4'-P-C4' energy: -171.913 flat angles P-C4'-P energy: -114.118 tors. eta vs tors. theta energy: -221.229 Dist. restrs. and SS energy: 52.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -2246.069145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.069145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2324.190976 (E_RNA) where: Base-Base interactions energy: -1608.478 where: short stacking energy: -658.485 Base-Backbone interact. energy: 1.402 local terms energy: -717.114155 where: bonds (distance) C4'-P energy: -120.152 bonds (distance) P-C4' energy: -140.053 flat angles C4'-P-C4' energy: -163.583 flat angles P-C4'-P energy: -102.699 tors. eta vs tors. theta energy: -190.627 Dist. restrs. and SS energy: 78.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -2085.659698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.659698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.046020 (E_RNA) where: Base-Base interactions energy: -1477.272 where: short stacking energy: -637.960 Base-Backbone interact. energy: -1.972 local terms energy: -656.801855 where: bonds (distance) C4'-P energy: -121.716 bonds (distance) P-C4' energy: -114.679 flat angles C4'-P-C4' energy: -156.582 flat angles P-C4'-P energy: -78.646 tors. eta vs tors. theta energy: -185.180 Dist. restrs. and SS energy: 50.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -1942.836867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.836867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.125011 (E_RNA) where: Base-Base interactions energy: -1381.292 where: short stacking energy: -582.402 Base-Backbone interact. energy: 1.503 local terms energy: -624.335985 where: bonds (distance) C4'-P energy: -118.548 bonds (distance) P-C4' energy: -119.851 flat angles C4'-P-C4' energy: -138.731 flat angles P-C4'-P energy: -84.923 tors. eta vs tors. theta energy: -162.283 Dist. restrs. and SS energy: 61.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -2995.085470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2995.085470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3040.598405 (E_RNA) where: Base-Base interactions energy: -2088.638 where: short stacking energy: -909.037 Base-Backbone interact. energy: -3.850 local terms energy: -948.110585 where: bonds (distance) C4'-P energy: -167.041 bonds (distance) P-C4' energy: -166.157 flat angles C4'-P-C4' energy: -190.059 flat angles P-C4'-P energy: -138.932 tors. eta vs tors. theta energy: -285.923 Dist. restrs. and SS energy: 45.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -2877.418586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2877.418586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2922.425488 (E_RNA) where: Base-Base interactions energy: -2057.393 where: short stacking energy: -852.552 Base-Backbone interact. energy: -3.161 local terms energy: -861.871454 where: bonds (distance) C4'-P energy: -153.038 bonds (distance) P-C4' energy: -143.797 flat angles C4'-P-C4' energy: -182.247 flat angles P-C4'-P energy: -119.474 tors. eta vs tors. theta energy: -263.315 Dist. restrs. and SS energy: 45.007 (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: 8 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -2771.303739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2771.303739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2821.502808 (E_RNA) where: Base-Base interactions energy: -1953.185 where: short stacking energy: -840.718 Base-Backbone interact. energy: -4.203 local terms energy: -864.115375 where: bonds (distance) C4'-P energy: -145.278 bonds (distance) P-C4' energy: -160.719 flat angles C4'-P-C4' energy: -175.941 flat angles P-C4'-P energy: -116.824 tors. eta vs tors. theta energy: -265.353 Dist. restrs. and SS energy: 50.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -2725.744241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2725.744241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2781.133182 (E_RNA) where: Base-Base interactions energy: -1955.557 where: short stacking energy: -821.057 Base-Backbone interact. energy: -3.083 local terms energy: -822.493230 where: bonds (distance) C4'-P energy: -126.689 bonds (distance) P-C4' energy: -148.483 flat angles C4'-P-C4' energy: -174.846 flat angles P-C4'-P energy: -118.902 tors. eta vs tors. theta energy: -253.573 Dist. restrs. and SS energy: 55.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -2613.257860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2613.257860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2656.110175 (E_RNA) where: Base-Base interactions energy: -1855.855 where: short stacking energy: -778.830 Base-Backbone interact. energy: -1.411 local terms energy: -798.844076 where: bonds (distance) C4'-P energy: -142.220 bonds (distance) P-C4' energy: -136.867 flat angles C4'-P-C4' energy: -176.219 flat angles P-C4'-P energy: -104.511 tors. eta vs tors. theta energy: -239.027 Dist. restrs. and SS energy: 42.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -2463.370364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2463.370364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2514.867253 (E_RNA) where: Base-Base interactions energy: -1748.526 where: short stacking energy: -725.536 Base-Backbone interact. energy: -3.722 local terms energy: -762.618904 where: bonds (distance) C4'-P energy: -137.795 bonds (distance) P-C4' energy: -135.834 flat angles C4'-P-C4' energy: -161.744 flat angles P-C4'-P energy: -111.587 tors. eta vs tors. theta energy: -215.659 Dist. restrs. and SS energy: 51.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -2331.803259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2331.803259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2384.430570 (E_RNA) where: Base-Base interactions energy: -1634.341 where: short stacking energy: -693.792 Base-Backbone interact. energy: 0.731 local terms energy: -750.820120 where: bonds (distance) C4'-P energy: -145.884 bonds (distance) P-C4' energy: -136.325 flat angles C4'-P-C4' energy: -166.874 flat angles P-C4'-P energy: -92.346 tors. eta vs tors. theta energy: -209.391 Dist. restrs. and SS energy: 52.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -2330.144087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2330.144087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2390.618230 (E_RNA) where: Base-Base interactions energy: -1676.426 where: short stacking energy: -696.535 Base-Backbone interact. energy: -1.751 local terms energy: -712.441163 where: bonds (distance) C4'-P energy: -140.076 bonds (distance) P-C4' energy: -123.805 flat angles C4'-P-C4' energy: -153.901 flat angles P-C4'-P energy: -95.073 tors. eta vs tors. theta energy: -199.587 Dist. restrs. and SS energy: 60.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -2131.051269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.051269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.276821 (E_RNA) where: Base-Base interactions energy: -1515.679 where: short stacking energy: -625.748 Base-Backbone interact. energy: 1.992 local terms energy: -666.589299 where: bonds (distance) C4'-P energy: -123.379 bonds (distance) P-C4' energy: -129.630 flat angles C4'-P-C4' energy: -158.262 flat angles P-C4'-P energy: -75.143 tors. eta vs tors. theta energy: -180.176 Dist. restrs. and SS energy: 49.226 (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: 9 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -1961.456364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.456364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.268980 (E_RNA) where: Base-Base interactions energy: -1423.024 where: short stacking energy: -581.467 Base-Backbone interact. energy: -0.656 local terms energy: -605.589426 where: bonds (distance) C4'-P energy: -112.608 bonds (distance) P-C4' energy: -117.292 flat angles C4'-P-C4' energy: -132.826 flat angles P-C4'-P energy: -75.300 tors. eta vs tors. theta energy: -167.563 Dist. restrs. and SS energy: 67.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -2997.746977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2997.746977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3046.584070 (E_RNA) where: Base-Base interactions energy: -2121.735 where: short stacking energy: -908.134 Base-Backbone interact. energy: -1.935 local terms energy: -922.914432 where: bonds (distance) C4'-P energy: -162.431 bonds (distance) P-C4' energy: -153.999 flat angles C4'-P-C4' energy: -193.572 flat angles P-C4'-P energy: -132.117 tors. eta vs tors. theta energy: -280.795 Dist. restrs. and SS energy: 48.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -2867.382576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2867.382576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2912.600118 (E_RNA) where: Base-Base interactions energy: -2037.214 where: short stacking energy: -861.640 Base-Backbone interact. energy: -2.894 local terms energy: -872.491644 where: bonds (distance) C4'-P energy: -137.502 bonds (distance) P-C4' energy: -160.697 flat angles C4'-P-C4' energy: -176.392 flat angles P-C4'-P energy: -124.611 tors. eta vs tors. theta energy: -273.290 Dist. restrs. and SS energy: 45.218 (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: 8 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -2799.912092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2799.912092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2852.051309 (E_RNA) where: Base-Base interactions energy: -1986.586 where: short stacking energy: -824.937 Base-Backbone interact. energy: -3.334 local terms energy: -862.131871 where: bonds (distance) C4'-P energy: -139.799 bonds (distance) P-C4' energy: -145.020 flat angles C4'-P-C4' energy: -189.265 flat angles P-C4'-P energy: -123.149 tors. eta vs tors. theta energy: -264.900 Dist. restrs. and SS energy: 52.139 (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: 6 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -2683.186303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2683.186303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2728.509958 (E_RNA) where: Base-Base interactions energy: -1905.395 where: short stacking energy: -796.244 Base-Backbone interact. energy: -0.852 local terms energy: -822.263385 where: bonds (distance) C4'-P energy: -156.923 bonds (distance) P-C4' energy: -140.916 flat angles C4'-P-C4' energy: -162.976 flat angles P-C4'-P energy: -115.536 tors. eta vs tors. theta energy: -245.913 Dist. restrs. and SS energy: 45.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -2576.699774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2576.699774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2625.347479 (E_RNA) where: Base-Base interactions energy: -1815.436 where: short stacking energy: -770.966 Base-Backbone interact. energy: 0.894 local terms energy: -810.805847 where: bonds (distance) C4'-P energy: -151.553 bonds (distance) P-C4' energy: -139.094 flat angles C4'-P-C4' energy: -159.051 flat angles P-C4'-P energy: -117.265 tors. eta vs tors. theta energy: -243.843 Dist. restrs. and SS energy: 48.648 (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: 336 Temperature: 1.150000 Total energy: -2479.737702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2479.737702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2531.841885 (E_RNA) where: Base-Base interactions energy: -1746.368 where: short stacking energy: -790.329 Base-Backbone interact. energy: -1.908 local terms energy: -783.565612 where: bonds (distance) C4'-P energy: -120.593 bonds (distance) P-C4' energy: -133.075 flat angles C4'-P-C4' energy: -176.772 flat angles P-C4'-P energy: -119.978 tors. eta vs tors. theta energy: -233.149 Dist. restrs. and SS energy: 52.104 (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: 7 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -2319.290950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.290950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2370.667609 (E_RNA) where: Base-Base interactions energy: -1609.901 where: short stacking energy: -669.393 Base-Backbone interact. energy: 0.382 local terms energy: -761.148279 where: bonds (distance) C4'-P energy: -137.519 bonds (distance) P-C4' energy: -145.144 flat angles C4'-P-C4' energy: -157.258 flat angles P-C4'-P energy: -109.148 tors. eta vs tors. theta energy: -212.079 Dist. restrs. and SS energy: 51.377 (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: 4 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -2216.428531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.428531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2278.798622 (E_RNA) where: Base-Base interactions energy: -1590.172 where: short stacking energy: -671.312 Base-Backbone interact. energy: 5.744 local terms energy: -694.371098 where: bonds (distance) C4'-P energy: -119.747 bonds (distance) P-C4' energy: -141.124 flat angles C4'-P-C4' energy: -144.029 flat angles P-C4'-P energy: -82.121 tors. eta vs tors. theta energy: -207.349 Dist. restrs. and SS energy: 62.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -2076.944299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.944299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.233960 (E_RNA) where: Base-Base interactions energy: -1475.816 where: short stacking energy: -620.236 Base-Backbone interact. energy: 0.792 local terms energy: -658.210122 where: bonds (distance) C4'-P energy: -104.494 bonds (distance) P-C4' energy: -104.409 flat angles C4'-P-C4' energy: -152.290 flat angles P-C4'-P energy: -113.442 tors. eta vs tors. theta energy: -183.575 Dist. restrs. and SS energy: 56.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -1960.726423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.726423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.412298 (E_RNA) where: Base-Base interactions energy: -1346.359 where: short stacking energy: -534.707 Base-Backbone interact. energy: 3.429 local terms energy: -675.482753 where: bonds (distance) C4'-P energy: -127.602 bonds (distance) P-C4' energy: -132.106 flat angles C4'-P-C4' energy: -143.779 flat angles P-C4'-P energy: -96.704 tors. eta vs tors. theta energy: -175.292 Dist. restrs. and SS energy: 57.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -2994.222809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2994.222809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3044.534133 (E_RNA) where: Base-Base interactions energy: -2124.277 where: short stacking energy: -907.960 Base-Backbone interact. energy: -1.077 local terms energy: -919.180749 where: bonds (distance) C4'-P energy: -165.371 bonds (distance) P-C4' energy: -167.835 flat angles C4'-P-C4' energy: -175.846 flat angles P-C4'-P energy: -131.435 tors. eta vs tors. theta energy: -278.695 Dist. restrs. and SS energy: 50.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -2875.865160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2875.865160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2916.634262 (E_RNA) where: Base-Base interactions energy: -2029.126 where: short stacking energy: -893.563 Base-Backbone interact. energy: 1.308 local terms energy: -888.816648 where: bonds (distance) C4'-P energy: -147.152 bonds (distance) P-C4' energy: -163.168 flat angles C4'-P-C4' energy: -181.804 flat angles P-C4'-P energy: -123.046 tors. eta vs tors. theta energy: -273.648 Dist. restrs. and SS energy: 40.769 (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: 8 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -2794.903577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2794.903577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2844.789338 (E_RNA) where: Base-Base interactions energy: -1970.185 where: short stacking energy: -842.960 Base-Backbone interact. energy: -3.622 local terms energy: -870.983039 where: bonds (distance) C4'-P energy: -146.143 bonds (distance) P-C4' energy: -150.676 flat angles C4'-P-C4' energy: -180.053 flat angles P-C4'-P energy: -129.707 tors. eta vs tors. theta energy: -264.405 Dist. restrs. and SS energy: 49.886 (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: 6 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -2670.301265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2670.301265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2717.232171 (E_RNA) where: Base-Base interactions energy: -1902.218 where: short stacking energy: -809.483 Base-Backbone interact. energy: -3.168 local terms energy: -811.846136 where: bonds (distance) C4'-P energy: -157.894 bonds (distance) P-C4' energy: -129.008 flat angles C4'-P-C4' energy: -177.042 flat angles P-C4'-P energy: -111.322 tors. eta vs tors. theta energy: -236.581 Dist. restrs. and SS energy: 46.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -2578.112429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2578.112429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2618.999267 (E_RNA) where: Base-Base interactions energy: -1820.263 where: short stacking energy: -771.910 Base-Backbone interact. energy: -1.679 local terms energy: -797.057512 where: bonds (distance) C4'-P energy: -130.659 bonds (distance) P-C4' energy: -148.541 flat angles C4'-P-C4' energy: -174.366 flat angles P-C4'-P energy: -108.271 tors. eta vs tors. theta energy: -235.221 Dist. restrs. and SS energy: 40.887 (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: 2 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -2438.887262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2438.887262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2486.103800 (E_RNA) where: Base-Base interactions energy: -1730.497 where: short stacking energy: -735.596 Base-Backbone interact. energy: -2.417 local terms energy: -753.189575 where: bonds (distance) C4'-P energy: -133.467 bonds (distance) P-C4' energy: -135.339 flat angles C4'-P-C4' energy: -153.601 flat angles P-C4'-P energy: -103.044 tors. eta vs tors. theta energy: -227.739 Dist. restrs. and SS energy: 47.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -2339.900441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2339.900441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2394.119159 (E_RNA) where: Base-Base interactions energy: -1674.709 where: short stacking energy: -684.167 Base-Backbone interact. energy: -2.254 local terms energy: -717.156618 where: bonds (distance) C4'-P energy: -145.725 bonds (distance) P-C4' energy: -141.634 flat angles C4'-P-C4' energy: -145.523 flat angles P-C4'-P energy: -84.189 tors. eta vs tors. theta energy: -200.085 Dist. restrs. and SS energy: 54.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -2184.040484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.040484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.313008 (E_RNA) where: Base-Base interactions energy: -1558.577 where: short stacking energy: -656.989 Base-Backbone interact. energy: -4.459 local terms energy: -681.276362 where: bonds (distance) C4'-P energy: -114.507 bonds (distance) P-C4' energy: -132.883 flat angles C4'-P-C4' energy: -148.729 flat angles P-C4'-P energy: -88.297 tors. eta vs tors. theta energy: -196.860 Dist. restrs. and SS energy: 60.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -2075.788220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.788220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.939786 (E_RNA) where: Base-Base interactions energy: -1464.559 where: short stacking energy: -595.998 Base-Backbone interact. energy: 7.312 local terms energy: -677.692855 where: bonds (distance) C4'-P energy: -125.116 bonds (distance) P-C4' energy: -137.185 flat angles C4'-P-C4' energy: -137.351 flat angles P-C4'-P energy: -99.197 tors. eta vs tors. theta energy: -178.843 Dist. restrs. and SS energy: 59.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -1971.079659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.079659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.623938 (E_RNA) where: Base-Base interactions energy: -1381.617 where: short stacking energy: -570.412 Base-Backbone interact. energy: 3.635 local terms energy: -647.641450 where: bonds (distance) C4'-P energy: -121.755 bonds (distance) P-C4' energy: -120.294 flat angles C4'-P-C4' energy: -151.699 flat angles P-C4'-P energy: -79.574 tors. eta vs tors. theta energy: -174.319 Dist. restrs. and SS energy: 54.544 (S_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: 338 Temperature: 0.900000 Total energy: -3031.550590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3031.550590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3082.740896 (E_RNA) where: Base-Base interactions energy: -2155.097 where: short stacking energy: -886.647 Base-Backbone interact. energy: -2.334 local terms energy: -925.310154 where: bonds (distance) C4'-P energy: -170.784 bonds (distance) P-C4' energy: -155.159 flat angles C4'-P-C4' energy: -194.368 flat angles P-C4'-P energy: -120.802 tors. eta vs tors. theta energy: -284.198 Dist. restrs. and SS energy: 51.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -2871.304925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2871.304925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2916.143697 (E_RNA) where: Base-Base interactions energy: -2026.041 where: short stacking energy: -864.375 Base-Backbone interact. energy: -4.510 local terms energy: -885.592525 where: bonds (distance) C4'-P energy: -162.630 bonds (distance) P-C4' energy: -144.301 flat angles C4'-P-C4' energy: -184.447 flat angles P-C4'-P energy: -129.313 tors. eta vs tors. theta energy: -264.900 Dist. restrs. and SS energy: 44.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -2811.411867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2811.411867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2861.394267 (E_RNA) where: Base-Base interactions energy: -1966.002 where: short stacking energy: -850.064 Base-Backbone interact. energy: -1.786 local terms energy: -893.606643 where: bonds (distance) C4'-P energy: -143.611 bonds (distance) P-C4' energy: -159.907 flat angles C4'-P-C4' energy: -189.907 flat angles P-C4'-P energy: -130.141 tors. eta vs tors. theta energy: -270.041 Dist. restrs. and SS energy: 49.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -2709.079198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2709.079198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2756.817897 (E_RNA) where: Base-Base interactions energy: -1905.235 where: short stacking energy: -795.843 Base-Backbone interact. energy: -5.662 local terms energy: -845.920567 where: bonds (distance) C4'-P energy: -151.842 bonds (distance) P-C4' energy: -143.775 flat angles C4'-P-C4' energy: -160.971 flat angles P-C4'-P energy: -128.063 tors. eta vs tors. theta energy: -261.270 Dist. restrs. and SS energy: 47.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -2573.754258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2573.754258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2620.167840 (E_RNA) where: Base-Base interactions energy: -1802.247 where: short stacking energy: -764.507 Base-Backbone interact. energy: -2.549 local terms energy: -815.372400 where: bonds (distance) C4'-P energy: -158.427 bonds (distance) P-C4' energy: -161.196 flat angles C4'-P-C4' energy: -158.505 flat angles P-C4'-P energy: -99.852 tors. eta vs tors. theta energy: -237.391 Dist. restrs. and SS energy: 46.414 (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: 338 Temperature: 1.150000 Total energy: -2463.068646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2463.068646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2508.964289 (E_RNA) where: Base-Base interactions energy: -1728.015 where: short stacking energy: -746.107 Base-Backbone interact. energy: -1.907 local terms energy: -779.042137 where: bonds (distance) C4'-P energy: -141.037 bonds (distance) P-C4' energy: -145.392 flat angles C4'-P-C4' energy: -165.937 flat angles P-C4'-P energy: -102.973 tors. eta vs tors. theta energy: -223.703 Dist. restrs. and SS energy: 45.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -2367.191426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2367.191426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2411.779391 (E_RNA) where: Base-Base interactions energy: -1652.499 where: short stacking energy: -685.940 Base-Backbone interact. energy: -2.859 local terms energy: -756.421037 where: bonds (distance) C4'-P energy: -141.726 bonds (distance) P-C4' energy: -157.279 flat angles C4'-P-C4' energy: -132.346 flat angles P-C4'-P energy: -107.707 tors. eta vs tors. theta energy: -217.363 Dist. restrs. and SS energy: 44.588 (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: 4 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -2224.162879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.162879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.796018 (E_RNA) where: Base-Base interactions energy: -1562.559 where: short stacking energy: -629.449 Base-Backbone interact. energy: -0.367 local terms energy: -709.870459 where: bonds (distance) C4'-P energy: -136.880 bonds (distance) P-C4' energy: -134.234 flat angles C4'-P-C4' energy: -151.178 flat angles P-C4'-P energy: -92.346 tors. eta vs tors. theta energy: -195.233 Dist. restrs. and SS energy: 48.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -2077.845587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.845587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.065561 (E_RNA) where: Base-Base interactions energy: -1447.830 where: short stacking energy: -610.327 Base-Backbone interact. energy: -3.510 local terms energy: -695.725329 where: bonds (distance) C4'-P energy: -128.810 bonds (distance) P-C4' energy: -129.943 flat angles C4'-P-C4' energy: -156.564 flat angles P-C4'-P energy: -98.533 tors. eta vs tors. theta energy: -181.875 Dist. restrs. and SS energy: 69.220 (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: 338 Temperature: 1.350000 Total energy: -2000.901614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.901614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.930200 (E_RNA) where: Base-Base interactions energy: -1428.175 where: short stacking energy: -587.062 Base-Backbone interact. energy: 2.699 local terms energy: -634.454121 where: bonds (distance) C4'-P energy: -117.126 bonds (distance) P-C4' energy: -128.119 flat angles C4'-P-C4' energy: -139.481 flat angles P-C4'-P energy: -86.437 tors. eta vs tors. theta energy: -163.291 Dist. restrs. and SS energy: 59.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -3032.620527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3032.620527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3080.630119 (E_RNA) where: Base-Base interactions energy: -2149.479 where: short stacking energy: -888.182 Base-Backbone interact. energy: -0.317 local terms energy: -930.834569 where: bonds (distance) C4'-P energy: -158.131 bonds (distance) P-C4' energy: -157.421 flat angles C4'-P-C4' energy: -189.650 flat angles P-C4'-P energy: -141.651 tors. eta vs tors. theta energy: -283.982 Dist. restrs. and SS energy: 48.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -2866.341675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2866.341675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2911.922405 (E_RNA) where: Base-Base interactions energy: -2032.006 where: short stacking energy: -873.759 Base-Backbone interact. energy: -2.220 local terms energy: -877.696801 where: bonds (distance) C4'-P energy: -157.174 bonds (distance) P-C4' energy: -152.733 flat angles C4'-P-C4' energy: -177.263 flat angles P-C4'-P energy: -123.222 tors. eta vs tors. theta energy: -267.305 Dist. restrs. and SS energy: 45.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -2770.862352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2770.862352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2821.291253 (E_RNA) where: Base-Base interactions energy: -1956.122 where: short stacking energy: -832.986 Base-Backbone interact. energy: -3.713 local terms energy: -861.456237 where: bonds (distance) C4'-P energy: -134.614 bonds (distance) P-C4' energy: -142.370 flat angles C4'-P-C4' energy: -192.118 flat angles P-C4'-P energy: -133.680 tors. eta vs tors. theta energy: -258.674 Dist. restrs. and SS energy: 50.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -2723.353846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2723.353846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2771.687449 (E_RNA) where: Base-Base interactions energy: -1941.862 where: short stacking energy: -781.115 Base-Backbone interact. energy: -2.428 local terms energy: -827.397472 where: bonds (distance) C4'-P energy: -141.759 bonds (distance) P-C4' energy: -137.594 flat angles C4'-P-C4' energy: -169.330 flat angles P-C4'-P energy: -127.064 tors. eta vs tors. theta energy: -251.651 Dist. restrs. and SS energy: 48.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -2615.658334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2615.658334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2665.098225 (E_RNA) where: Base-Base interactions energy: -1871.808 where: short stacking energy: -800.017 Base-Backbone interact. energy: -4.275 local terms energy: -789.015029 where: bonds (distance) C4'-P energy: -149.817 bonds (distance) P-C4' energy: -116.124 flat angles C4'-P-C4' energy: -169.084 flat angles P-C4'-P energy: -112.594 tors. eta vs tors. theta energy: -241.396 Dist. restrs. and SS energy: 49.440 (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: 339 Temperature: 1.150000 Total energy: -2484.668027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2484.668027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2528.588592 (E_RNA) where: Base-Base interactions energy: -1737.612 where: short stacking energy: -730.790 Base-Backbone interact. energy: -0.639 local terms energy: -790.337484 where: bonds (distance) C4'-P energy: -138.351 bonds (distance) P-C4' energy: -139.925 flat angles C4'-P-C4' energy: -162.008 flat angles P-C4'-P energy: -109.332 tors. eta vs tors. theta energy: -240.722 Dist. restrs. and SS energy: 43.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -2355.081822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2355.081822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2404.902529 (E_RNA) where: Base-Base interactions energy: -1650.038 where: short stacking energy: -688.474 Base-Backbone interact. energy: -1.730 local terms energy: -753.134300 where: bonds (distance) C4'-P energy: -127.128 bonds (distance) P-C4' energy: -143.212 flat angles C4'-P-C4' energy: -154.779 flat angles P-C4'-P energy: -106.862 tors. eta vs tors. theta energy: -221.154 Dist. restrs. and SS energy: 49.821 (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: 4 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -2301.102265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2301.102265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2354.358055 (E_RNA) where: Base-Base interactions energy: -1640.316 where: short stacking energy: -639.851 Base-Backbone interact. energy: 1.235 local terms energy: -715.277311 where: bonds (distance) C4'-P energy: -120.124 bonds (distance) P-C4' energy: -147.019 flat angles C4'-P-C4' energy: -145.803 flat angles P-C4'-P energy: -91.095 tors. eta vs tors. theta energy: -211.236 Dist. restrs. and SS energy: 53.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -2071.398855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.398855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.414319 (E_RNA) where: Base-Base interactions energy: -1465.340 where: short stacking energy: -602.637 Base-Backbone interact. energy: -4.014 local terms energy: -656.060351 where: bonds (distance) C4'-P energy: -131.392 bonds (distance) P-C4' energy: -109.626 flat angles C4'-P-C4' energy: -153.414 flat angles P-C4'-P energy: -84.769 tors. eta vs tors. theta energy: -176.859 Dist. restrs. and SS energy: 54.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -1949.079136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.079136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.269106 (E_RNA) where: Base-Base interactions energy: -1395.276 where: short stacking energy: -579.728 Base-Backbone interact. energy: 0.585 local terms energy: -605.578021 where: bonds (distance) C4'-P energy: -115.167 bonds (distance) P-C4' energy: -133.325 flat angles C4'-P-C4' energy: -136.982 flat angles P-C4'-P energy: -72.296 tors. eta vs tors. theta energy: -147.808 Dist. restrs. and SS energy: 51.190 (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: 3 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -2971.925612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2971.925612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3016.244752 (E_RNA) where: Base-Base interactions energy: -2123.086 where: short stacking energy: -884.194 Base-Backbone interact. energy: -2.599 local terms energy: -890.559514 where: bonds (distance) C4'-P energy: -149.550 bonds (distance) P-C4' energy: -157.345 flat angles C4'-P-C4' energy: -182.429 flat angles P-C4'-P energy: -127.763 tors. eta vs tors. theta energy: -273.472 Dist. restrs. and SS energy: 44.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -2852.803237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2852.803237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2899.831965 (E_RNA) where: Base-Base interactions energy: -2018.460 where: short stacking energy: -857.700 Base-Backbone interact. energy: -3.269 local terms energy: -878.102921 where: bonds (distance) C4'-P energy: -150.964 bonds (distance) P-C4' energy: -144.082 flat angles C4'-P-C4' energy: -185.393 flat angles P-C4'-P energy: -132.973 tors. eta vs tors. theta energy: -264.690 Dist. restrs. and SS energy: 47.029 (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: 8 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -2752.384943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2752.384943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2800.927408 (E_RNA) where: Base-Base interactions energy: -1945.107 where: short stacking energy: -812.463 Base-Backbone interact. energy: -3.253 local terms energy: -852.567215 where: bonds (distance) C4'-P energy: -151.874 bonds (distance) P-C4' energy: -160.947 flat angles C4'-P-C4' energy: -182.182 flat angles P-C4'-P energy: -109.887 tors. eta vs tors. theta energy: -247.677 Dist. restrs. and SS energy: 48.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -2681.806167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2681.806167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2730.883566 (E_RNA) where: Base-Base interactions energy: -1884.163 where: short stacking energy: -785.633 Base-Backbone interact. energy: -2.780 local terms energy: -843.940048 where: bonds (distance) C4'-P energy: -150.580 bonds (distance) P-C4' energy: -167.380 flat angles C4'-P-C4' energy: -172.375 flat angles P-C4'-P energy: -115.369 tors. eta vs tors. theta energy: -238.236 Dist. restrs. and SS energy: 49.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -2596.505872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2596.505872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2645.911044 (E_RNA) where: Base-Base interactions energy: -1819.339 where: short stacking energy: -766.846 Base-Backbone interact. energy: -1.718 local terms energy: -824.854521 where: bonds (distance) C4'-P energy: -138.190 bonds (distance) P-C4' energy: -152.341 flat angles C4'-P-C4' energy: -168.579 flat angles P-C4'-P energy: -121.386 tors. eta vs tors. theta energy: -244.358 Dist. restrs. and SS energy: 49.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -2446.748814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2446.748814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2492.448074 (E_RNA) where: Base-Base interactions energy: -1707.550 where: short stacking energy: -750.084 Base-Backbone interact. energy: 1.632 local terms energy: -786.530297 where: bonds (distance) C4'-P energy: -131.171 bonds (distance) P-C4' energy: -152.234 flat angles C4'-P-C4' energy: -169.120 flat angles P-C4'-P energy: -107.581 tors. eta vs tors. theta energy: -226.425 Dist. restrs. and SS energy: 45.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -2350.270238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2350.270238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2402.911986 (E_RNA) where: Base-Base interactions energy: -1667.844 where: short stacking energy: -713.575 Base-Backbone interact. energy: 1.660 local terms energy: -736.728673 where: bonds (distance) C4'-P energy: -105.519 bonds (distance) P-C4' energy: -144.118 flat angles C4'-P-C4' energy: -169.122 flat angles P-C4'-P energy: -102.382 tors. eta vs tors. theta energy: -215.587 Dist. restrs. and SS energy: 52.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -2311.135929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2311.135929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2366.115717 (E_RNA) where: Base-Base interactions energy: -1663.265 where: short stacking energy: -674.765 Base-Backbone interact. energy: 0.026 local terms energy: -702.877068 where: bonds (distance) C4'-P energy: -118.057 bonds (distance) P-C4' energy: -129.151 flat angles C4'-P-C4' energy: -152.568 flat angles P-C4'-P energy: -88.118 tors. eta vs tors. theta energy: -214.983 Dist. restrs. and SS energy: 54.980 (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: 9 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -1995.892435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.892435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.401707 (E_RNA) where: Base-Base interactions energy: -1406.602 where: short stacking energy: -544.385 Base-Backbone interact. energy: -2.728 local terms energy: -648.071418 where: bonds (distance) C4'-P energy: -122.616 bonds (distance) P-C4' energy: -140.360 flat angles C4'-P-C4' energy: -141.182 flat angles P-C4'-P energy: -84.110 tors. eta vs tors. theta energy: -159.803 Dist. restrs. and SS energy: 61.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -1993.299502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.299502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.178847 (E_RNA) where: Base-Base interactions energy: -1408.992 where: short stacking energy: -588.858 Base-Backbone interact. energy: 4.696 local terms energy: -638.883191 where: bonds (distance) C4'-P energy: -116.557 bonds (distance) P-C4' energy: -119.570 flat angles C4'-P-C4' energy: -129.501 flat angles P-C4'-P energy: -90.371 tors. eta vs tors. theta energy: -182.884 Dist. restrs. and SS energy: 49.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -2934.602377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2934.602377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2981.089807 (E_RNA) where: Base-Base interactions energy: -2058.578 where: short stacking energy: -860.838 Base-Backbone interact. energy: -2.464 local terms energy: -920.047658 where: bonds (distance) C4'-P energy: -169.208 bonds (distance) P-C4' energy: -161.150 flat angles C4'-P-C4' energy: -180.911 flat angles P-C4'-P energy: -144.576 tors. eta vs tors. theta energy: -264.203 Dist. restrs. and SS energy: 46.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -2861.539666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2861.539666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2906.201242 (E_RNA) where: Base-Base interactions energy: -2026.021 where: short stacking energy: -853.782 Base-Backbone interact. energy: -0.579 local terms energy: -879.601273 where: bonds (distance) C4'-P energy: -151.011 bonds (distance) P-C4' energy: -158.859 flat angles C4'-P-C4' energy: -177.891 flat angles P-C4'-P energy: -132.956 tors. eta vs tors. theta energy: -258.884 Dist. restrs. and SS energy: 44.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -2764.156756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2764.156756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2812.448915 (E_RNA) where: Base-Base interactions energy: -1914.159 where: short stacking energy: -802.081 Base-Backbone interact. energy: -2.484 local terms energy: -895.805942 where: bonds (distance) C4'-P energy: -161.841 bonds (distance) P-C4' energy: -149.271 flat angles C4'-P-C4' energy: -188.722 flat angles P-C4'-P energy: -136.517 tors. eta vs tors. theta energy: -259.456 Dist. restrs. and SS energy: 48.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -2695.391737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2695.391737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2743.419741 (E_RNA) where: Base-Base interactions energy: -1921.505 where: short stacking energy: -792.684 Base-Backbone interact. energy: -1.802 local terms energy: -820.112765 where: bonds (distance) C4'-P energy: -132.492 bonds (distance) P-C4' energy: -156.425 flat angles C4'-P-C4' energy: -173.509 flat angles P-C4'-P energy: -111.399 tors. eta vs tors. theta energy: -246.287 Dist. restrs. and SS energy: 48.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -2610.568992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2610.568992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2653.409958 (E_RNA) where: Base-Base interactions energy: -1845.248 where: short stacking energy: -801.323 Base-Backbone interact. energy: -0.499 local terms energy: -807.662905 where: bonds (distance) C4'-P energy: -152.775 bonds (distance) P-C4' energy: -133.679 flat angles C4'-P-C4' energy: -167.335 flat angles P-C4'-P energy: -119.136 tors. eta vs tors. theta energy: -234.738 Dist. restrs. and SS energy: 42.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -2466.662568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2466.662568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2514.804764 (E_RNA) where: Base-Base interactions energy: -1734.035 where: short stacking energy: -727.577 Base-Backbone interact. energy: -3.017 local terms energy: -777.753035 where: bonds (distance) C4'-P energy: -135.176 bonds (distance) P-C4' energy: -134.399 flat angles C4'-P-C4' energy: -166.662 flat angles P-C4'-P energy: -108.844 tors. eta vs tors. theta energy: -232.673 Dist. restrs. and SS energy: 48.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -2397.069160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2397.069160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2444.223407 (E_RNA) where: Base-Base interactions energy: -1687.424 where: short stacking energy: -709.784 Base-Backbone interact. energy: -2.048 local terms energy: -754.751799 where: bonds (distance) C4'-P energy: -126.460 bonds (distance) P-C4' energy: -145.666 flat angles C4'-P-C4' energy: -167.238 flat angles P-C4'-P energy: -107.253 tors. eta vs tors. theta energy: -208.134 Dist. restrs. and SS energy: 47.154 (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: 4 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -2303.765075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.765075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2362.282774 (E_RNA) where: Base-Base interactions energy: -1654.858 where: short stacking energy: -653.798 Base-Backbone interact. energy: 1.918 local terms energy: -709.343334 where: bonds (distance) C4'-P energy: -133.824 bonds (distance) P-C4' energy: -136.768 flat angles C4'-P-C4' energy: -129.572 flat angles P-C4'-P energy: -101.667 tors. eta vs tors. theta energy: -207.513 Dist. restrs. and SS energy: 58.518 (S_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: 341 Temperature: 1.300000 Total energy: -1998.980251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.980251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.182665 (E_RNA) where: Base-Base interactions energy: -1401.211 where: short stacking energy: -570.705 Base-Backbone interact. energy: 4.025 local terms energy: -667.995812 where: bonds (distance) C4'-P energy: -123.358 bonds (distance) P-C4' energy: -125.187 flat angles C4'-P-C4' energy: -153.372 flat angles P-C4'-P energy: -87.114 tors. eta vs tors. theta energy: -178.965 Dist. restrs. and SS energy: 66.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -1932.145202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.145202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.279803 (E_RNA) where: Base-Base interactions energy: -1346.404 where: short stacking energy: -552.017 Base-Backbone interact. energy: -0.762 local terms energy: -640.113811 where: bonds (distance) C4'-P energy: -111.867 bonds (distance) P-C4' energy: -137.339 flat angles C4'-P-C4' energy: -140.171 flat angles P-C4'-P energy: -90.550 tors. eta vs tors. theta energy: -160.186 Dist. restrs. and SS energy: 55.135 (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: 3 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -3022.409529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3022.409529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3068.179000 (E_RNA) where: Base-Base interactions energy: -2119.791 where: short stacking energy: -880.050 Base-Backbone interact. energy: -3.035 local terms energy: -945.353811 where: bonds (distance) C4'-P energy: -174.983 bonds (distance) P-C4' energy: -164.047 flat angles C4'-P-C4' energy: -191.817 flat angles P-C4'-P energy: -136.131 tors. eta vs tors. theta energy: -278.376 Dist. restrs. and SS energy: 45.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -2860.696329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2860.696329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2904.327382 (E_RNA) where: Base-Base interactions energy: -2009.409 where: short stacking energy: -862.690 Base-Backbone interact. energy: 1.444 local terms energy: -896.361922 where: bonds (distance) C4'-P energy: -158.348 bonds (distance) P-C4' energy: -146.411 flat angles C4'-P-C4' energy: -187.458 flat angles P-C4'-P energy: -133.932 tors. eta vs tors. theta energy: -270.213 Dist. restrs. and SS energy: 43.631 (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: 8 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -2769.286757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2769.286757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2815.925803 (E_RNA) where: Base-Base interactions energy: -1956.635 where: short stacking energy: -851.639 Base-Backbone interact. energy: -3.101 local terms energy: -856.189718 where: bonds (distance) C4'-P energy: -141.112 bonds (distance) P-C4' energy: -155.688 flat angles C4'-P-C4' energy: -182.387 flat angles P-C4'-P energy: -106.015 tors. eta vs tors. theta energy: -270.988 Dist. restrs. and SS energy: 46.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -2684.318045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2684.318045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2734.747948 (E_RNA) where: Base-Base interactions energy: -1919.267 where: short stacking energy: -778.683 Base-Backbone interact. energy: 4.198 local terms energy: -819.678587 where: bonds (distance) C4'-P energy: -159.263 bonds (distance) P-C4' energy: -135.849 flat angles C4'-P-C4' energy: -178.718 flat angles P-C4'-P energy: -115.203 tors. eta vs tors. theta energy: -230.645 Dist. restrs. and SS energy: 50.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -2627.634411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2627.634411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2676.355106 (E_RNA) where: Base-Base interactions energy: -1890.605 where: short stacking energy: -802.311 Base-Backbone interact. energy: -1.827 local terms energy: -783.922950 where: bonds (distance) C4'-P energy: -121.242 bonds (distance) P-C4' energy: -125.772 flat angles C4'-P-C4' energy: -178.389 flat angles P-C4'-P energy: -112.444 tors. eta vs tors. theta energy: -246.075 Dist. restrs. and SS energy: 48.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -2434.556885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2434.556885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2484.580335 (E_RNA) where: Base-Base interactions energy: -1739.853 where: short stacking energy: -740.623 Base-Backbone interact. energy: -2.200 local terms energy: -742.527353 where: bonds (distance) C4'-P energy: -121.625 bonds (distance) P-C4' energy: -130.707 flat angles C4'-P-C4' energy: -157.461 flat angles P-C4'-P energy: -107.224 tors. eta vs tors. theta energy: -225.511 Dist. restrs. and SS energy: 50.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -2379.021434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2379.021434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2431.324140 (E_RNA) where: Base-Base interactions energy: -1704.094 where: short stacking energy: -712.210 Base-Backbone interact. energy: -0.232 local terms energy: -726.998459 where: bonds (distance) C4'-P energy: -127.996 bonds (distance) P-C4' energy: -144.098 flat angles C4'-P-C4' energy: -145.893 flat angles P-C4'-P energy: -102.828 tors. eta vs tors. theta energy: -206.184 Dist. restrs. and SS energy: 52.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -2319.598204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.598204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2372.438205 (E_RNA) where: Base-Base interactions energy: -1642.778 where: short stacking energy: -682.145 Base-Backbone interact. energy: -1.042 local terms energy: -728.618381 where: bonds (distance) C4'-P energy: -123.589 bonds (distance) P-C4' energy: -136.511 flat angles C4'-P-C4' energy: -141.224 flat angles P-C4'-P energy: -111.358 tors. eta vs tors. theta energy: -215.937 Dist. restrs. and SS energy: 52.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -2008.010222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.010222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.561439 (E_RNA) where: Base-Base interactions energy: -1422.310 where: short stacking energy: -572.868 Base-Backbone interact. energy: -3.779 local terms energy: -636.472865 where: bonds (distance) C4'-P energy: -125.362 bonds (distance) P-C4' energy: -132.169 flat angles C4'-P-C4' energy: -142.713 flat angles P-C4'-P energy: -85.082 tors. eta vs tors. theta energy: -151.148 Dist. restrs. and SS energy: 54.551 (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: 342 Temperature: 1.350000 Total energy: -1915.661209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.661209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.877960 (E_RNA) where: Base-Base interactions energy: -1376.206 where: short stacking energy: -567.651 Base-Backbone interact. energy: 6.464 local terms energy: -610.135713 where: bonds (distance) C4'-P energy: -100.368 bonds (distance) P-C4' energy: -122.662 flat angles C4'-P-C4' energy: -143.175 flat angles P-C4'-P energy: -79.961 tors. eta vs tors. theta energy: -163.971 Dist. restrs. and SS energy: 64.217 (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: 3 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -2993.843461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2993.843461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3040.982040 (E_RNA) where: Base-Base interactions energy: -2126.492 where: short stacking energy: -905.597 Base-Backbone interact. energy: -3.417 local terms energy: -911.072864 where: bonds (distance) C4'-P energy: -147.058 bonds (distance) P-C4' energy: -164.830 flat angles C4'-P-C4' energy: -196.488 flat angles P-C4'-P energy: -125.776 tors. eta vs tors. theta energy: -276.921 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: 2, replica: 1 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -2862.342185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2862.342185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2907.028547 (E_RNA) where: Base-Base interactions energy: -2017.933 where: short stacking energy: -857.646 Base-Backbone interact. energy: -1.336 local terms energy: -887.759236 where: bonds (distance) C4'-P energy: -131.915 bonds (distance) P-C4' energy: -165.475 flat angles C4'-P-C4' energy: -184.364 flat angles P-C4'-P energy: -131.604 tors. eta vs tors. theta energy: -274.402 Dist. restrs. and SS energy: 44.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -2773.294967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2773.294967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2823.800979 (E_RNA) where: Base-Base interactions energy: -1958.801 where: short stacking energy: -837.397 Base-Backbone interact. energy: -3.578 local terms energy: -861.422380 where: bonds (distance) C4'-P energy: -153.794 bonds (distance) P-C4' energy: -151.516 flat angles C4'-P-C4' energy: -176.324 flat angles P-C4'-P energy: -124.212 tors. eta vs tors. theta energy: -255.577 Dist. restrs. and SS energy: 50.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -2689.324555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2689.324555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2737.740832 (E_RNA) where: Base-Base interactions energy: -1895.149 where: short stacking energy: -801.745 Base-Backbone interact. energy: -5.419 local terms energy: -837.173174 where: bonds (distance) C4'-P energy: -153.686 bonds (distance) P-C4' energy: -134.531 flat angles C4'-P-C4' energy: -187.141 flat angles P-C4'-P energy: -119.371 tors. eta vs tors. theta energy: -242.443 Dist. restrs. and SS energy: 48.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -2669.910265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2669.910265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2715.615916 (E_RNA) where: Base-Base interactions energy: -1863.498 where: short stacking energy: -791.926 Base-Backbone interact. energy: -1.117 local terms energy: -851.000525 where: bonds (distance) C4'-P energy: -134.954 bonds (distance) P-C4' energy: -151.910 flat angles C4'-P-C4' energy: -183.428 flat angles P-C4'-P energy: -133.698 tors. eta vs tors. theta energy: -247.010 Dist. restrs. and SS energy: 45.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -2491.658584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2491.658584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2544.844538 (E_RNA) where: Base-Base interactions energy: -1753.129 where: short stacking energy: -758.512 Base-Backbone interact. energy: -1.004 local terms energy: -790.710939 where: bonds (distance) C4'-P energy: -135.860 bonds (distance) P-C4' energy: -139.268 flat angles C4'-P-C4' energy: -164.660 flat angles P-C4'-P energy: -116.435 tors. eta vs tors. theta energy: -234.487 Dist. restrs. and SS energy: 53.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -2389.928631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2389.928631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.581503 (E_RNA) where: Base-Base interactions energy: -1684.097 where: short stacking energy: -707.700 Base-Backbone interact. energy: -5.060 local terms energy: -749.424425 where: bonds (distance) C4'-P energy: -128.343 bonds (distance) P-C4' energy: -131.953 flat angles C4'-P-C4' energy: -156.788 flat angles P-C4'-P energy: -99.926 tors. eta vs tors. theta energy: -232.415 Dist. restrs. and SS energy: 48.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -2238.855559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.855559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.080310 (E_RNA) where: Base-Base interactions energy: -1560.359 where: short stacking energy: -617.212 Base-Backbone interact. energy: -0.671 local terms energy: -732.050589 where: bonds (distance) C4'-P energy: -135.500 bonds (distance) P-C4' energy: -147.281 flat angles C4'-P-C4' energy: -152.064 flat angles P-C4'-P energy: -99.646 tors. eta vs tors. theta energy: -197.560 Dist. restrs. and SS energy: 54.225 (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: 9 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -2101.885719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.885719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.362527 (E_RNA) where: Base-Base interactions energy: -1506.113 where: short stacking energy: -637.996 Base-Backbone interact. energy: 2.634 local terms energy: -653.883366 where: bonds (distance) C4'-P energy: -94.645 bonds (distance) P-C4' energy: -141.672 flat angles C4'-P-C4' energy: -147.776 flat angles P-C4'-P energy: -77.757 tors. eta vs tors. theta energy: -192.034 Dist. restrs. and SS energy: 55.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -1929.156814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.156814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.041721 (E_RNA) where: Base-Base interactions energy: -1385.087 where: short stacking energy: -550.963 Base-Backbone interact. energy: 3.460 local terms energy: -598.414773 where: bonds (distance) C4'-P energy: -127.636 bonds (distance) P-C4' energy: -104.799 flat angles C4'-P-C4' energy: -134.511 flat angles P-C4'-P energy: -73.588 tors. eta vs tors. theta energy: -157.880 Dist. restrs. and SS energy: 50.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -3011.579770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3011.579770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3063.653517 (E_RNA) where: Base-Base interactions energy: -2130.339 where: short stacking energy: -922.913 Base-Backbone interact. energy: -3.935 local terms energy: -929.380099 where: bonds (distance) C4'-P energy: -172.171 bonds (distance) P-C4' energy: -153.718 flat angles C4'-P-C4' energy: -193.146 flat angles P-C4'-P energy: -127.768 tors. eta vs tors. theta energy: -282.577 Dist. restrs. and SS energy: 52.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -2856.915359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2856.915359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2903.602916 (E_RNA) where: Base-Base interactions energy: -1991.403 where: short stacking energy: -855.014 Base-Backbone interact. energy: -2.479 local terms energy: -909.721479 where: bonds (distance) C4'-P energy: -176.708 bonds (distance) P-C4' energy: -166.958 flat angles C4'-P-C4' energy: -171.372 flat angles P-C4'-P energy: -121.035 tors. eta vs tors. theta energy: -273.649 Dist. restrs. and SS energy: 46.688 (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: 8 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -2773.009256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2773.009256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2819.230793 (E_RNA) where: Base-Base interactions energy: -1938.696 where: short stacking energy: -823.205 Base-Backbone interact. energy: -3.596 local terms energy: -876.938848 where: bonds (distance) C4'-P energy: -146.309 bonds (distance) P-C4' energy: -156.001 flat angles C4'-P-C4' energy: -172.882 flat angles P-C4'-P energy: -133.888 tors. eta vs tors. theta energy: -267.859 Dist. restrs. and SS energy: 46.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -2691.590884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2691.590884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2741.811772 (E_RNA) where: Base-Base interactions energy: -1941.541 where: short stacking energy: -807.982 Base-Backbone interact. energy: 2.988 local terms energy: -803.258936 where: bonds (distance) C4'-P energy: -136.605 bonds (distance) P-C4' energy: -138.023 flat angles C4'-P-C4' energy: -179.989 flat angles P-C4'-P energy: -102.868 tors. eta vs tors. theta energy: -245.774 Dist. restrs. and SS energy: 50.221 (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: 5 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -2649.090295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2649.090295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2694.075937 (E_RNA) where: Base-Base interactions energy: -1895.147 where: short stacking energy: -814.112 Base-Backbone interact. energy: 0.295 local terms energy: -799.224019 where: bonds (distance) C4'-P energy: -115.616 bonds (distance) P-C4' energy: -143.265 flat angles C4'-P-C4' energy: -179.468 flat angles P-C4'-P energy: -114.120 tors. eta vs tors. theta energy: -246.755 Dist. restrs. and SS energy: 44.986 (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: 2 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -2420.231023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.231023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2470.294513 (E_RNA) where: Base-Base interactions energy: -1716.213 where: short stacking energy: -726.603 Base-Backbone interact. energy: -1.894 local terms energy: -752.187915 where: bonds (distance) C4'-P energy: -130.263 bonds (distance) P-C4' energy: -151.538 flat angles C4'-P-C4' energy: -148.048 flat angles P-C4'-P energy: -106.859 tors. eta vs tors. theta energy: -215.479 Dist. restrs. and SS energy: 50.063 (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: 7 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -2409.830427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2409.830427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2457.474832 (E_RNA) where: Base-Base interactions energy: -1694.689 where: short stacking energy: -716.754 Base-Backbone interact. energy: 1.641 local terms energy: -764.427277 where: bonds (distance) C4'-P energy: -124.329 bonds (distance) P-C4' energy: -145.793 flat angles C4'-P-C4' energy: -163.311 flat angles P-C4'-P energy: -105.898 tors. eta vs tors. theta energy: -225.096 Dist. restrs. and SS energy: 47.644 (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: 4 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -2216.281679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.281679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.198152 (E_RNA) where: Base-Base interactions energy: -1562.511 where: short stacking energy: -634.879 Base-Backbone interact. energy: -5.077 local terms energy: -709.609789 where: bonds (distance) C4'-P energy: -142.698 bonds (distance) P-C4' energy: -121.221 flat angles C4'-P-C4' energy: -159.812 flat angles P-C4'-P energy: -103.074 tors. eta vs tors. theta energy: -182.805 Dist. restrs. and SS energy: 60.916 (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: 9 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -2032.444515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2032.444515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.443926 (E_RNA) where: Base-Base interactions energy: -1404.263 where: short stacking energy: -570.999 Base-Backbone interact. energy: -4.762 local terms energy: -683.419194 where: bonds (distance) C4'-P energy: -136.536 bonds (distance) P-C4' energy: -133.114 flat angles C4'-P-C4' energy: -146.198 flat angles P-C4'-P energy: -98.584 tors. eta vs tors. theta energy: -168.988 Dist. restrs. and SS energy: 59.999 (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: 344 Temperature: 1.350000 Total energy: -1931.448906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.448906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.881544 (E_RNA) where: Base-Base interactions energy: -1354.080 where: short stacking energy: -571.107 Base-Backbone interact. energy: -2.550 local terms energy: -628.251719 where: bonds (distance) C4'-P energy: -118.046 bonds (distance) P-C4' energy: -133.201 flat angles C4'-P-C4' energy: -139.760 flat angles P-C4'-P energy: -82.699 tors. eta vs tors. theta energy: -154.547 Dist. restrs. and SS energy: 53.433 (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: 3 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -3000.840844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3000.840844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3046.989166 (E_RNA) where: Base-Base interactions energy: -2127.809 where: short stacking energy: -874.868 Base-Backbone interact. energy: -1.597 local terms energy: -917.583294 where: bonds (distance) C4'-P energy: -160.705 bonds (distance) P-C4' energy: -172.593 flat angles C4'-P-C4' energy: -180.102 flat angles P-C4'-P energy: -135.791 tors. eta vs tors. theta energy: -268.393 Dist. restrs. and SS energy: 46.148 (S_DIST_RNA) chem. 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: -2873.367414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2873.367414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2921.253642 (E_RNA) where: Base-Base interactions energy: -2006.823 where: short stacking energy: -884.555 Base-Backbone interact. energy: -1.173 local terms energy: -913.257619 where: bonds (distance) C4'-P energy: -168.411 bonds (distance) P-C4' energy: -162.343 flat angles C4'-P-C4' energy: -189.253 flat angles P-C4'-P energy: -126.955 tors. eta vs tors. theta energy: -266.294 Dist. restrs. and SS energy: 47.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -2777.475958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2777.475958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2827.177054 (E_RNA) where: Base-Base interactions energy: -1947.168 where: short stacking energy: -846.264 Base-Backbone interact. energy: -4.542 local terms energy: -875.467181 where: bonds (distance) C4'-P energy: -142.844 bonds (distance) P-C4' energy: -157.191 flat angles C4'-P-C4' energy: -185.818 flat angles P-C4'-P energy: -127.185 tors. eta vs tors. theta energy: -262.429 Dist. restrs. and SS energy: 49.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -2663.502183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2663.502183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2713.948242 (E_RNA) where: Base-Base interactions energy: -1890.740 where: short stacking energy: -770.530 Base-Backbone interact. energy: -1.786 local terms energy: -821.421816 where: bonds (distance) C4'-P energy: -143.964 bonds (distance) P-C4' energy: -142.152 flat angles C4'-P-C4' energy: -167.458 flat angles P-C4'-P energy: -121.383 tors. eta vs tors. theta energy: -246.465 Dist. restrs. and SS energy: 50.446 (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: 5 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -2627.599395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2627.599395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2678.908987 (E_RNA) where: Base-Base interactions energy: -1860.542 where: short stacking energy: -797.323 Base-Backbone interact. energy: -1.912 local terms energy: -816.455289 where: bonds (distance) C4'-P energy: -147.362 bonds (distance) P-C4' energy: -145.469 flat angles C4'-P-C4' energy: -171.111 flat angles P-C4'-P energy: -110.299 tors. eta vs tors. theta energy: -242.215 Dist. restrs. and SS energy: 51.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -2420.989164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.989164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2464.059740 (E_RNA) where: Base-Base interactions energy: -1693.125 where: short stacking energy: -721.540 Base-Backbone interact. energy: -1.727 local terms energy: -769.208014 where: bonds (distance) C4'-P energy: -120.633 bonds (distance) P-C4' energy: -133.873 flat angles C4'-P-C4' energy: -177.516 flat angles P-C4'-P energy: -112.358 tors. eta vs tors. theta energy: -224.828 Dist. restrs. and SS energy: 43.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -2368.425953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.425953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2419.521174 (E_RNA) where: Base-Base interactions energy: -1706.789 where: short stacking energy: -699.185 Base-Backbone interact. energy: 0.717 local terms energy: -713.449180 where: bonds (distance) C4'-P energy: -110.502 bonds (distance) P-C4' energy: -127.598 flat angles C4'-P-C4' energy: -165.973 flat angles P-C4'-P energy: -93.865 tors. eta vs tors. theta energy: -215.511 Dist. restrs. and SS energy: 51.095 (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: 4 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -2242.858859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.858859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.123462 (E_RNA) where: Base-Base interactions energy: -1614.848 where: short stacking energy: -662.039 Base-Backbone interact. energy: 1.282 local terms energy: -687.556887 where: bonds (distance) C4'-P energy: -119.529 bonds (distance) P-C4' energy: -132.871 flat angles C4'-P-C4' energy: -153.333 flat angles P-C4'-P energy: -95.285 tors. eta vs tors. theta energy: -186.539 Dist. restrs. and SS energy: 58.265 (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: 9 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -2079.430121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.430121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.502324 (E_RNA) where: Base-Base interactions energy: -1465.045 where: short stacking energy: -600.602 Base-Backbone interact. energy: -4.275 local terms energy: -668.181891 where: bonds (distance) C4'-P energy: -101.252 bonds (distance) P-C4' energy: -147.912 flat angles C4'-P-C4' energy: -145.410 flat angles P-C4'-P energy: -104.170 tors. eta vs tors. theta energy: -169.438 Dist. restrs. and SS energy: 58.072 (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: 345 Temperature: 1.350000 Total energy: -1951.803925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.803925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.464965 (E_RNA) where: Base-Base interactions energy: -1364.614 where: short stacking energy: -589.378 Base-Backbone interact. energy: -5.275 local terms energy: -641.575663 where: bonds (distance) C4'-P energy: -134.207 bonds (distance) P-C4' energy: -110.747 flat angles C4'-P-C4' energy: -136.158 flat angles P-C4'-P energy: -96.596 tors. eta vs tors. theta energy: -163.868 Dist. restrs. and SS energy: 59.661 (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: 3 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -2997.685576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2997.685576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3046.421215 (E_RNA) where: Base-Base interactions energy: -2119.877 where: short stacking energy: -904.304 Base-Backbone interact. energy: -2.685 local terms energy: -923.858910 where: bonds (distance) C4'-P energy: -175.720 bonds (distance) P-C4' energy: -155.690 flat angles C4'-P-C4' energy: -186.655 flat angles P-C4'-P energy: -133.359 tors. eta vs tors. theta energy: -272.435 Dist. restrs. and SS energy: 48.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -2851.726505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2851.726505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2899.629718 (E_RNA) where: Base-Base interactions energy: -2014.023 where: short stacking energy: -844.601 Base-Backbone interact. energy: -1.379 local terms energy: -884.228604 where: bonds (distance) C4'-P energy: -143.583 bonds (distance) P-C4' energy: -152.093 flat angles C4'-P-C4' energy: -187.922 flat angles P-C4'-P energy: -133.409 tors. eta vs tors. theta energy: -267.222 Dist. restrs. and SS energy: 47.903 (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: 8 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -2770.681821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2770.681821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2821.929219 (E_RNA) where: Base-Base interactions energy: -1957.033 where: short stacking energy: -830.157 Base-Backbone interact. energy: -2.217 local terms energy: -862.679354 where: bonds (distance) C4'-P energy: -155.687 bonds (distance) P-C4' energy: -149.626 flat angles C4'-P-C4' energy: -179.628 flat angles P-C4'-P energy: -115.823 tors. eta vs tors. theta energy: -261.916 Dist. restrs. and SS energy: 51.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -2706.344215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2706.344215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2755.145537 (E_RNA) where: Base-Base interactions energy: -1894.304 where: short stacking energy: -787.884 Base-Backbone interact. energy: -4.128 local terms energy: -856.713294 where: bonds (distance) C4'-P energy: -136.209 bonds (distance) P-C4' energy: -154.948 flat angles C4'-P-C4' energy: -191.240 flat angles P-C4'-P energy: -128.970 tors. eta vs tors. theta energy: -245.346 Dist. restrs. and SS energy: 48.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -2618.518240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2618.518240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2663.970830 (E_RNA) where: Base-Base interactions energy: -1831.199 where: short stacking energy: -782.708 Base-Backbone interact. energy: -0.054 local terms energy: -832.717324 where: bonds (distance) C4'-P energy: -134.014 bonds (distance) P-C4' energy: -142.062 flat angles C4'-P-C4' energy: -184.767 flat angles P-C4'-P energy: -125.156 tors. eta vs tors. theta energy: -246.719 Dist. restrs. and SS energy: 45.453 (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: 346 Temperature: 1.150000 Total energy: -2420.470320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.470320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2469.202020 (E_RNA) where: Base-Base interactions energy: -1697.459 where: short stacking energy: -739.602 Base-Backbone interact. energy: -5.311 local terms energy: -766.432023 where: bonds (distance) C4'-P energy: -128.753 bonds (distance) P-C4' energy: -128.394 flat angles C4'-P-C4' energy: -175.896 flat angles P-C4'-P energy: -92.836 tors. eta vs tors. theta energy: -240.553 Dist. restrs. and SS energy: 48.732 (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: 4 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -2349.195084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2349.195084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2403.260114 (E_RNA) where: Base-Base interactions energy: -1682.595 where: short stacking energy: -661.194 Base-Backbone interact. energy: 0.646 local terms energy: -721.311012 where: bonds (distance) C4'-P energy: -127.768 bonds (distance) P-C4' energy: -145.777 flat angles C4'-P-C4' energy: -155.181 flat angles P-C4'-P energy: -90.458 tors. eta vs tors. theta energy: -202.127 Dist. restrs. and SS energy: 54.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -2270.136800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.136800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.500376 (E_RNA) where: Base-Base interactions energy: -1604.043 where: short stacking energy: -648.034 Base-Backbone interact. energy: 3.755 local terms energy: -719.212421 where: bonds (distance) C4'-P energy: -111.770 bonds (distance) P-C4' energy: -118.155 flat angles C4'-P-C4' energy: -158.750 flat angles P-C4'-P energy: -115.045 tors. eta vs tors. theta energy: -215.492 Dist. restrs. and SS energy: 49.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -2019.888073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.888073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.901324 (E_RNA) where: Base-Base interactions energy: -1420.859 where: short stacking energy: -608.414 Base-Backbone interact. energy: -4.022 local terms energy: -652.020573 where: bonds (distance) C4'-P energy: -136.922 bonds (distance) P-C4' energy: -123.358 flat angles C4'-P-C4' energy: -151.319 flat angles P-C4'-P energy: -80.267 tors. eta vs tors. theta energy: -160.155 Dist. restrs. and SS energy: 57.013 (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: 346 Temperature: 1.350000 Total energy: -2036.707853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.707853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.401937 (E_RNA) where: Base-Base interactions energy: -1440.587 where: short stacking energy: -612.991 Base-Backbone interact. energy: -2.667 local terms energy: -651.147265 where: bonds (distance) C4'-P energy: -116.953 bonds (distance) P-C4' energy: -133.419 flat angles C4'-P-C4' energy: -142.791 flat angles P-C4'-P energy: -80.425 tors. eta vs tors. theta energy: -177.560 Dist. restrs. and SS energy: 57.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -3014.883179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3014.883179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3064.059923 (E_RNA) where: Base-Base interactions energy: -2139.799 where: short stacking energy: -885.512 Base-Backbone interact. energy: -1.856 local terms energy: -922.404726 where: bonds (distance) C4'-P energy: -151.426 bonds (distance) P-C4' energy: -164.831 flat angles C4'-P-C4' energy: -195.469 flat angles P-C4'-P energy: -134.240 tors. eta vs tors. theta energy: -276.440 Dist. restrs. and SS energy: 49.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -2874.074413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2874.074413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2917.837887 (E_RNA) where: Base-Base interactions energy: -2009.261 where: short stacking energy: -867.734 Base-Backbone interact. energy: -0.115 local terms energy: -908.462075 where: bonds (distance) C4'-P energy: -146.525 bonds (distance) P-C4' energy: -164.636 flat angles C4'-P-C4' energy: -193.200 flat angles P-C4'-P energy: -134.458 tors. eta vs tors. theta energy: -269.644 Dist. restrs. and SS energy: 43.763 (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: 8 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -2794.259034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2794.259034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2843.746230 (E_RNA) where: Base-Base interactions energy: -1963.084 where: short stacking energy: -829.448 Base-Backbone interact. energy: -1.784 local terms energy: -878.878434 where: bonds (distance) C4'-P energy: -148.404 bonds (distance) P-C4' energy: -152.234 flat angles C4'-P-C4' energy: -184.010 flat angles P-C4'-P energy: -126.642 tors. eta vs tors. theta energy: -267.588 Dist. restrs. and SS energy: 49.487 (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: 6 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -2668.964482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2668.964482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2721.765986 (E_RNA) where: Base-Base interactions energy: -1903.906 where: short stacking energy: -781.164 Base-Backbone interact. energy: -5.253 local terms energy: -812.606171 where: bonds (distance) C4'-P energy: -147.896 bonds (distance) P-C4' energy: -139.747 flat angles C4'-P-C4' energy: -176.462 flat angles P-C4'-P energy: -112.827 tors. eta vs tors. theta energy: -235.674 Dist. restrs. and SS energy: 52.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -2662.088206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2662.088206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2706.209536 (E_RNA) where: Base-Base interactions energy: -1896.135 where: short stacking energy: -795.572 Base-Backbone interact. energy: -3.554 local terms energy: -806.520380 where: bonds (distance) C4'-P energy: -134.626 bonds (distance) P-C4' energy: -141.861 flat angles C4'-P-C4' energy: -181.568 flat angles P-C4'-P energy: -107.274 tors. eta vs tors. theta energy: -241.191 Dist. restrs. and SS energy: 44.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -2412.808712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2412.808712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2456.618546 (E_RNA) where: Base-Base interactions energy: -1684.741 where: short stacking energy: -710.785 Base-Backbone interact. energy: -0.540 local terms energy: -771.337207 where: bonds (distance) C4'-P energy: -142.505 bonds (distance) P-C4' energy: -148.335 flat angles C4'-P-C4' energy: -180.090 flat angles P-C4'-P energy: -88.595 tors. eta vs tors. theta energy: -211.812 Dist. restrs. and SS energy: 43.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -2379.745401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2379.745401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2431.169751 (E_RNA) where: Base-Base interactions energy: -1692.835 where: short stacking energy: -704.612 Base-Backbone interact. energy: -0.115 local terms energy: -738.219441 where: bonds (distance) C4'-P energy: -133.654 bonds (distance) P-C4' energy: -131.310 flat angles C4'-P-C4' energy: -162.580 flat angles P-C4'-P energy: -96.511 tors. eta vs tors. theta energy: -214.163 Dist. restrs. and SS energy: 51.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -2310.836773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2310.836773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2357.078310 (E_RNA) where: Base-Base interactions energy: -1625.220 where: short stacking energy: -675.938 Base-Backbone interact. energy: 3.522 local terms energy: -735.380873 where: bonds (distance) C4'-P energy: -125.998 bonds (distance) P-C4' energy: -124.941 flat angles C4'-P-C4' energy: -169.807 flat angles P-C4'-P energy: -103.245 tors. eta vs tors. theta energy: -211.390 Dist. restrs. and SS energy: 46.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -1978.186992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.186992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.678319 (E_RNA) where: Base-Base interactions energy: -1381.706 where: short stacking energy: -578.613 Base-Backbone interact. energy: -1.507 local terms energy: -643.464733 where: bonds (distance) C4'-P energy: -124.982 bonds (distance) P-C4' energy: -113.628 flat angles C4'-P-C4' energy: -147.535 flat angles P-C4'-P energy: -88.950 tors. eta vs tors. theta energy: -168.370 Dist. restrs. and SS energy: 48.491 (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: 347 Temperature: 1.350000 Total energy: -1955.004753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.004753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.552451 (E_RNA) where: Base-Base interactions energy: -1400.037 where: short stacking energy: -547.798 Base-Backbone interact. energy: -0.121 local terms energy: -609.395054 where: bonds (distance) C4'-P energy: -125.024 bonds (distance) P-C4' energy: -124.559 flat angles C4'-P-C4' energy: -129.681 flat angles P-C4'-P energy: -76.846 tors. eta vs tors. theta energy: -153.286 Dist. restrs. and SS energy: 54.548 (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: 3 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -3010.659797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3010.659797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3057.488039 (E_RNA) where: Base-Base interactions energy: -2143.224 where: short stacking energy: -907.856 Base-Backbone interact. energy: -2.645 local terms energy: -911.619072 where: bonds (distance) C4'-P energy: -159.413 bonds (distance) P-C4' energy: -150.877 flat angles C4'-P-C4' energy: -199.885 flat angles P-C4'-P energy: -124.860 tors. eta vs tors. theta energy: -276.583 Dist. restrs. and SS energy: 46.828 (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: 348 Temperature: 0.950000 Total energy: -2876.672122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2876.672122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2923.132191 (E_RNA) where: Base-Base interactions energy: -2032.398 where: short stacking energy: -869.288 Base-Backbone interact. energy: -3.500 local terms energy: -887.234189 where: bonds (distance) C4'-P energy: -153.721 bonds (distance) P-C4' energy: -154.806 flat angles C4'-P-C4' energy: -178.352 flat angles P-C4'-P energy: -130.962 tors. eta vs tors. theta energy: -269.393 Dist. restrs. and SS energy: 46.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -2738.062237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2738.062237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2781.069846 (E_RNA) where: Base-Base interactions energy: -1910.058 where: short stacking energy: -830.350 Base-Backbone interact. energy: -1.152 local terms energy: -869.860401 where: bonds (distance) C4'-P energy: -161.499 bonds (distance) P-C4' energy: -153.133 flat angles C4'-P-C4' energy: -183.609 flat angles P-C4'-P energy: -123.461 tors. eta vs tors. theta energy: -248.159 Dist. restrs. and SS energy: 43.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -2705.372552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2705.372552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2752.152020 (E_RNA) where: Base-Base interactions energy: -1940.991 where: short stacking energy: -776.725 Base-Backbone interact. energy: 3.500 local terms energy: -814.661167 where: bonds (distance) C4'-P energy: -147.042 bonds (distance) P-C4' energy: -141.863 flat angles C4'-P-C4' energy: -171.988 flat angles P-C4'-P energy: -114.793 tors. eta vs tors. theta energy: -238.974 Dist. restrs. and SS energy: 46.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -2622.667719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2622.667719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2667.758625 (E_RNA) where: Base-Base interactions energy: -1899.861 where: short stacking energy: -808.949 Base-Backbone interact. energy: -1.246 local terms energy: -766.651371 where: bonds (distance) C4'-P energy: -126.483 bonds (distance) P-C4' energy: -136.134 flat angles C4'-P-C4' energy: -168.107 flat angles P-C4'-P energy: -95.631 tors. eta vs tors. theta energy: -240.297 Dist. restrs. and SS energy: 45.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -2451.855084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2451.855084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2496.798209 (E_RNA) where: Base-Base interactions energy: -1706.934 where: short stacking energy: -735.057 Base-Backbone interact. energy: -0.500 local terms energy: -789.364611 where: bonds (distance) C4'-P energy: -149.234 bonds (distance) P-C4' energy: -148.841 flat angles C4'-P-C4' energy: -164.202 flat angles P-C4'-P energy: -94.651 tors. eta vs tors. theta energy: -232.437 Dist. restrs. and SS energy: 44.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -2417.140379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2417.140379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2462.091690 (E_RNA) where: Base-Base interactions energy: -1737.665 where: short stacking energy: -726.667 Base-Backbone interact. energy: -1.443 local terms energy: -722.983800 where: bonds (distance) C4'-P energy: -138.226 bonds (distance) P-C4' energy: -133.085 flat angles C4'-P-C4' energy: -140.482 flat angles P-C4'-P energy: -96.091 tors. eta vs tors. theta energy: -215.099 Dist. restrs. and SS energy: 44.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -2274.236920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2274.236920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.619506 (E_RNA) where: Base-Base interactions energy: -1606.812 where: short stacking energy: -652.506 Base-Backbone interact. energy: 4.110 local terms energy: -727.918246 where: bonds (distance) C4'-P energy: -130.045 bonds (distance) P-C4' energy: -130.515 flat angles C4'-P-C4' energy: -153.836 flat angles P-C4'-P energy: -118.617 tors. eta vs tors. theta energy: -194.905 Dist. restrs. and SS energy: 56.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -1975.078354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.078354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.418020 (E_RNA) where: Base-Base interactions energy: -1381.130 where: short stacking energy: -566.652 Base-Backbone interact. energy: 0.454 local terms energy: -650.742662 where: bonds (distance) C4'-P energy: -124.856 bonds (distance) P-C4' energy: -142.331 flat angles C4'-P-C4' energy: -131.620 flat angles P-C4'-P energy: -88.734 tors. eta vs tors. theta energy: -163.201 Dist. restrs. and SS energy: 56.340 (S_DIST_RNA) chem. 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: -1992.255647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.255647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.443632 (E_RNA) where: Base-Base interactions energy: -1427.843 where: short stacking energy: -595.360 Base-Backbone interact. energy: 3.657 local terms energy: -617.257772 where: bonds (distance) C4'-P energy: -117.479 bonds (distance) P-C4' energy: -109.311 flat angles C4'-P-C4' energy: -136.737 flat angles P-C4'-P energy: -87.136 tors. eta vs tors. theta energy: -166.595 Dist. restrs. and SS energy: 49.188 (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: 3 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -3009.375712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3009.375712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3054.343810 (E_RNA) where: Base-Base interactions energy: -2154.490 where: short stacking energy: -878.620 Base-Backbone interact. energy: -2.348 local terms energy: -897.506058 where: bonds (distance) C4'-P energy: -139.392 bonds (distance) P-C4' energy: -150.288 flat angles C4'-P-C4' energy: -190.886 flat angles P-C4'-P energy: -138.255 tors. eta vs tors. theta energy: -278.685 Dist. restrs. and SS energy: 44.968 (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: 349 Temperature: 0.950000 Total energy: -2860.149841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2860.149841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2902.858404 (E_RNA) where: Base-Base interactions energy: -2022.526 where: short stacking energy: -864.545 Base-Backbone interact. energy: -3.220 local terms energy: -877.112331 where: bonds (distance) C4'-P energy: -144.720 bonds (distance) P-C4' energy: -154.003 flat angles C4'-P-C4' energy: -187.761 flat angles P-C4'-P energy: -121.411 tors. eta vs tors. theta energy: -269.216 Dist. restrs. and SS energy: 42.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -2790.461299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2790.461299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2832.934538 (E_RNA) where: Base-Base interactions energy: -1961.942 where: short stacking energy: -835.355 Base-Backbone interact. energy: 4.004 local terms energy: -874.997041 where: bonds (distance) C4'-P energy: -137.754 bonds (distance) P-C4' energy: -165.319 flat angles C4'-P-C4' energy: -179.611 flat angles P-C4'-P energy: -132.052 tors. eta vs tors. theta energy: -260.260 Dist. restrs. and SS energy: 42.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -2712.700917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2712.700917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2763.181465 (E_RNA) where: Base-Base interactions energy: -1937.900 where: short stacking energy: -795.500 Base-Backbone interact. energy: 7.314 local terms energy: -832.594966 where: bonds (distance) C4'-P energy: -165.240 bonds (distance) P-C4' energy: -130.771 flat angles C4'-P-C4' energy: -178.168 flat angles P-C4'-P energy: -123.049 tors. eta vs tors. theta energy: -235.366 Dist. restrs. and SS energy: 50.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -2602.099999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2602.099999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2651.430660 (E_RNA) where: Base-Base interactions energy: -1835.038 where: short stacking energy: -762.425 Base-Backbone interact. energy: -0.675 local terms energy: -815.716842 where: bonds (distance) C4'-P energy: -145.011 bonds (distance) P-C4' energy: -150.434 flat angles C4'-P-C4' energy: -183.118 flat angles P-C4'-P energy: -112.173 tors. eta vs tors. theta energy: -224.981 Dist. restrs. and SS energy: 49.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -2433.584038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2433.584038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2485.506203 (E_RNA) where: Base-Base interactions energy: -1689.222 where: short stacking energy: -734.357 Base-Backbone interact. energy: -2.658 local terms energy: -793.626237 where: bonds (distance) C4'-P energy: -133.305 bonds (distance) P-C4' energy: -149.913 flat angles C4'-P-C4' energy: -167.927 flat angles P-C4'-P energy: -109.045 tors. eta vs tors. theta energy: -233.436 Dist. restrs. and SS energy: 51.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -2435.032374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2435.032374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2479.592146 (E_RNA) where: Base-Base interactions energy: -1735.669 where: short stacking energy: -704.908 Base-Backbone interact. energy: -1.907 local terms energy: -742.015350 where: bonds (distance) C4'-P energy: -135.874 bonds (distance) P-C4' energy: -125.285 flat angles C4'-P-C4' energy: -156.084 flat angles P-C4'-P energy: -104.823 tors. eta vs tors. theta energy: -219.949 Dist. restrs. and SS energy: 44.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -2286.161426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.161426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2345.919366 (E_RNA) where: Base-Base interactions energy: -1645.918 where: short stacking energy: -684.158 Base-Backbone interact. energy: -0.480 local terms energy: -699.521179 where: bonds (distance) C4'-P energy: -106.491 bonds (distance) P-C4' energy: -134.090 flat angles C4'-P-C4' energy: -150.257 flat angles P-C4'-P energy: -98.883 tors. eta vs tors. theta energy: -209.801 Dist. restrs. and SS energy: 59.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -1991.412469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.412469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.898778 (E_RNA) where: Base-Base interactions energy: -1400.596 where: short stacking energy: -591.299 Base-Backbone interact. energy: -2.313 local terms energy: -646.989040 where: bonds (distance) C4'-P energy: -120.586 bonds (distance) P-C4' energy: -128.632 flat angles C4'-P-C4' energy: -142.249 flat angles P-C4'-P energy: -97.426 tors. eta vs tors. theta energy: -158.095 Dist. restrs. and SS energy: 58.486 (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: 10 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -1991.451013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.451013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.449223 (E_RNA) where: Base-Base interactions energy: -1417.361 where: short stacking energy: -604.336 Base-Backbone interact. energy: 7.638 local terms energy: -629.726583 where: bonds (distance) C4'-P energy: -122.511 bonds (distance) P-C4' energy: -107.405 flat angles C4'-P-C4' energy: -157.821 flat angles P-C4'-P energy: -92.279 tors. eta vs tors. theta energy: -149.711 Dist. restrs. and SS energy: 47.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -3028.287423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3028.287423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3074.688201 (E_RNA) where: Base-Base interactions energy: -2145.568 where: short stacking energy: -912.287 Base-Backbone interact. energy: -0.937 local terms energy: -928.183168 where: bonds (distance) C4'-P energy: -149.733 bonds (distance) P-C4' energy: -160.321 flat angles C4'-P-C4' energy: -195.760 flat angles P-C4'-P energy: -136.576 tors. eta vs tors. theta energy: -285.793 Dist. restrs. and SS energy: 46.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -2865.743430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2865.743430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2911.935095 (E_RNA) where: Base-Base interactions energy: -2015.220 where: short stacking energy: -843.165 Base-Backbone interact. energy: -3.873 local terms energy: -892.841568 where: bonds (distance) C4'-P energy: -164.861 bonds (distance) P-C4' energy: -158.410 flat angles C4'-P-C4' energy: -169.420 flat angles P-C4'-P energy: -139.923 tors. eta vs tors. theta energy: -260.227 Dist. restrs. and SS energy: 46.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -2825.147229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2825.147229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2869.321672 (E_RNA) where: Base-Base interactions energy: -1992.897 where: short stacking energy: -838.593 Base-Backbone interact. energy: -0.956 local terms energy: -875.468261 where: bonds (distance) C4'-P energy: -151.044 bonds (distance) P-C4' energy: -150.263 flat angles C4'-P-C4' energy: -188.130 flat angles P-C4'-P energy: -120.038 tors. eta vs tors. theta energy: -265.993 Dist. restrs. and SS energy: 44.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -2714.259143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2714.259143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2762.950067 (E_RNA) where: Base-Base interactions energy: -1963.997 where: short stacking energy: -800.806 Base-Backbone interact. energy: 2.341 local terms energy: -801.293441 where: bonds (distance) C4'-P energy: -135.199 bonds (distance) P-C4' energy: -153.960 flat angles C4'-P-C4' energy: -171.776 flat angles P-C4'-P energy: -97.214 tors. eta vs tors. theta energy: -243.143 Dist. restrs. and SS energy: 48.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -2642.698181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2642.698181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2688.660117 (E_RNA) where: Base-Base interactions energy: -1881.286 where: short stacking energy: -793.261 Base-Backbone interact. energy: -3.698 local terms energy: -803.675352 where: bonds (distance) C4'-P energy: -136.065 bonds (distance) P-C4' energy: -120.380 flat angles C4'-P-C4' energy: -185.317 flat angles P-C4'-P energy: -117.863 tors. eta vs tors. theta energy: -244.051 Dist. restrs. and SS energy: 45.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -2457.474816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.474816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2500.486911 (E_RNA) where: Base-Base interactions energy: -1718.830 where: short stacking energy: -728.596 Base-Backbone interact. energy: -2.948 local terms energy: -778.709147 where: bonds (distance) C4'-P energy: -151.980 bonds (distance) P-C4' energy: -136.400 flat angles C4'-P-C4' energy: -173.712 flat angles P-C4'-P energy: -94.323 tors. eta vs tors. theta energy: -222.293 Dist. restrs. and SS energy: 43.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -2422.520737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2422.520737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2472.275662 (E_RNA) where: Base-Base interactions energy: -1726.846 where: short stacking energy: -741.372 Base-Backbone interact. energy: 1.347 local terms energy: -746.776081 where: bonds (distance) C4'-P energy: -120.657 bonds (distance) P-C4' energy: -131.856 flat angles C4'-P-C4' energy: -159.360 flat angles P-C4'-P energy: -101.045 tors. eta vs tors. theta energy: -233.858 Dist. restrs. and SS energy: 49.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -2255.550897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.550897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2320.310289 (E_RNA) where: Base-Base interactions energy: -1601.730 where: short stacking energy: -657.616 Base-Backbone interact. energy: -0.819 local terms energy: -717.761100 where: bonds (distance) C4'-P energy: -129.068 bonds (distance) P-C4' energy: -137.097 flat angles C4'-P-C4' energy: -148.510 flat angles P-C4'-P energy: -97.007 tors. eta vs tors. theta energy: -206.078 Dist. restrs. and SS energy: 64.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -2048.635483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.635483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.140459 (E_RNA) where: Base-Base interactions energy: -1446.970 where: short stacking energy: -603.355 Base-Backbone interact. energy: -1.010 local terms energy: -644.161144 where: bonds (distance) C4'-P energy: -122.740 bonds (distance) P-C4' energy: -118.715 flat angles C4'-P-C4' energy: -136.814 flat angles P-C4'-P energy: -83.423 tors. eta vs tors. theta energy: -182.469 Dist. restrs. and SS energy: 43.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -1911.499103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.499103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.138671 (E_RNA) where: Base-Base interactions energy: -1372.324 where: short stacking energy: -540.889 Base-Backbone interact. energy: -1.320 local terms energy: -604.494775 where: bonds (distance) C4'-P energy: -117.731 bonds (distance) P-C4' energy: -101.157 flat angles C4'-P-C4' energy: -123.603 flat angles P-C4'-P energy: -102.670 tors. eta vs tors. theta energy: -159.334 Dist. restrs. and SS energy: 66.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -3033.930315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3033.930315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3080.374519 (E_RNA) where: Base-Base interactions energy: -2150.952 where: short stacking energy: -897.388 Base-Backbone interact. energy: -0.821 local terms energy: -928.602252 where: bonds (distance) C4'-P energy: -157.033 bonds (distance) P-C4' energy: -162.916 flat angles C4'-P-C4' energy: -198.990 flat angles P-C4'-P energy: -134.420 tors. eta vs tors. theta energy: -275.244 Dist. restrs. and SS energy: 46.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -2866.252682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2866.252682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2913.312280 (E_RNA) where: Base-Base interactions energy: -2010.592 where: short stacking energy: -834.172 Base-Backbone interact. energy: -3.058 local terms energy: -899.662774 where: bonds (distance) C4'-P energy: -159.195 bonds (distance) P-C4' energy: -158.288 flat angles C4'-P-C4' energy: -186.792 flat angles P-C4'-P energy: -127.515 tors. eta vs tors. theta energy: -267.872 Dist. restrs. and SS energy: 47.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -2807.564462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2807.564462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2854.010715 (E_RNA) where: Base-Base interactions energy: -1968.447 where: short stacking energy: -841.294 Base-Backbone interact. energy: -1.489 local terms energy: -884.074606 where: bonds (distance) C4'-P energy: -164.435 bonds (distance) P-C4' energy: -162.931 flat angles C4'-P-C4' energy: -179.620 flat angles P-C4'-P energy: -118.445 tors. eta vs tors. theta energy: -258.643 Dist. restrs. and SS energy: 46.446 (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: 6 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -2732.525558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2732.525558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2778.066510 (E_RNA) where: Base-Base interactions energy: -1929.469 where: short stacking energy: -820.830 Base-Backbone interact. energy: -1.989 local terms energy: -846.608447 where: bonds (distance) C4'-P energy: -135.858 bonds (distance) P-C4' energy: -158.823 flat angles C4'-P-C4' energy: -175.705 flat angles P-C4'-P energy: -128.990 tors. eta vs tors. theta energy: -247.232 Dist. restrs. and SS energy: 45.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -2629.271009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2629.271009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2677.270959 (E_RNA) where: Base-Base interactions energy: -1880.278 where: short stacking energy: -820.470 Base-Backbone interact. energy: -0.767 local terms energy: -796.226589 where: bonds (distance) C4'-P energy: -121.715 bonds (distance) P-C4' energy: -129.940 flat angles C4'-P-C4' energy: -176.213 flat angles P-C4'-P energy: -117.476 tors. eta vs tors. theta energy: -250.882 Dist. restrs. and SS energy: 48.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -2413.762314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.762314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2458.600575 (E_RNA) where: Base-Base interactions energy: -1682.827 where: short stacking energy: -728.993 Base-Backbone interact. energy: 2.697 local terms energy: -778.470349 where: bonds (distance) C4'-P energy: -130.007 bonds (distance) P-C4' energy: -153.939 flat angles C4'-P-C4' energy: -165.358 flat angles P-C4'-P energy: -110.074 tors. eta vs tors. theta energy: -219.092 Dist. restrs. and SS energy: 44.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -2422.103456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2422.103456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2470.072435 (E_RNA) where: Base-Base interactions energy: -1729.430 where: short stacking energy: -737.409 Base-Backbone interact. energy: -1.305 local terms energy: -739.337373 where: bonds (distance) C4'-P energy: -120.668 bonds (distance) P-C4' energy: -116.225 flat angles C4'-P-C4' energy: -169.022 flat angles P-C4'-P energy: -110.618 tors. eta vs tors. theta energy: -222.803 Dist. restrs. and SS energy: 47.969 (S_DIST_RNA) chem. 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: -2233.547742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.547742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.944864 (E_RNA) where: Base-Base interactions energy: -1585.755 where: short stacking energy: -666.738 Base-Backbone interact. energy: -2.428 local terms energy: -706.762318 where: bonds (distance) C4'-P energy: -125.989 bonds (distance) P-C4' energy: -129.479 flat angles C4'-P-C4' energy: -146.155 flat angles P-C4'-P energy: -95.858 tors. eta vs tors. theta energy: -209.282 Dist. restrs. and SS energy: 61.397 (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: 351 Temperature: 1.300000 Total energy: -2089.458225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.458225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.497365 (E_RNA) where: Base-Base interactions energy: -1510.796 where: short stacking energy: -629.676 Base-Backbone interact. energy: -5.152 local terms energy: -622.549621 where: bonds (distance) C4'-P energy: -106.857 bonds (distance) P-C4' energy: -122.229 flat angles C4'-P-C4' energy: -132.284 flat angles P-C4'-P energy: -75.683 tors. eta vs tors. theta energy: -185.497 Dist. restrs. and SS energy: 49.039 (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: 9 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -1824.105678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.105678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.612227 (E_RNA) where: Base-Base interactions energy: -1257.711 where: short stacking energy: -525.823 Base-Backbone interact. energy: -0.938 local terms energy: -625.962916 where: bonds (distance) C4'-P energy: -120.398 bonds (distance) P-C4' energy: -129.534 flat angles C4'-P-C4' energy: -135.637 flat angles P-C4'-P energy: -94.849 tors. eta vs tors. theta energy: -145.544 Dist. restrs. and SS energy: 60.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -3026.060517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3026.060517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3069.333980 (E_RNA) where: Base-Base interactions energy: -2123.858 where: short stacking energy: -894.457 Base-Backbone interact. energy: 0.270 local terms energy: -945.746480 where: bonds (distance) C4'-P energy: -152.453 bonds (distance) P-C4' energy: -170.273 flat angles C4'-P-C4' energy: -190.734 flat angles P-C4'-P energy: -145.650 tors. eta vs tors. theta energy: -286.637 Dist. restrs. and SS energy: 43.273 (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: 352 Temperature: 0.950000 Total energy: -2847.221231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2847.221231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2888.813848 (E_RNA) where: Base-Base interactions energy: -2003.865 where: short stacking energy: -861.504 Base-Backbone interact. energy: -6.461 local terms energy: -878.487694 where: bonds (distance) C4'-P energy: -164.043 bonds (distance) P-C4' energy: -158.227 flat angles C4'-P-C4' energy: -189.851 flat angles P-C4'-P energy: -111.150 tors. eta vs tors. theta energy: -255.217 Dist. restrs. and SS energy: 41.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -2801.603154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2801.603154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2845.931649 (E_RNA) where: Base-Base interactions energy: -1973.935 where: short stacking energy: -846.541 Base-Backbone interact. energy: -0.490 local terms energy: -871.506756 where: bonds (distance) C4'-P energy: -142.173 bonds (distance) P-C4' energy: -158.321 flat angles C4'-P-C4' energy: -191.395 flat angles P-C4'-P energy: -110.025 tors. eta vs tors. theta energy: -269.593 Dist. restrs. and SS energy: 44.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -2724.434512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2724.434512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2769.766538 (E_RNA) where: Base-Base interactions energy: -1925.184 where: short stacking energy: -809.955 Base-Backbone interact. energy: -1.707 local terms energy: -842.875495 where: bonds (distance) C4'-P energy: -147.631 bonds (distance) P-C4' energy: -147.244 flat angles C4'-P-C4' energy: -194.698 flat angles P-C4'-P energy: -96.230 tors. eta vs tors. theta energy: -257.073 Dist. restrs. and SS energy: 45.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -2667.129531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2667.129531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2715.999661 (E_RNA) where: Base-Base interactions energy: -1888.361 where: short stacking energy: -794.956 Base-Backbone interact. energy: -2.587 local terms energy: -825.052120 where: bonds (distance) C4'-P energy: -154.224 bonds (distance) P-C4' energy: -133.491 flat angles C4'-P-C4' energy: -163.327 flat angles P-C4'-P energy: -117.358 tors. eta vs tors. theta energy: -256.652 Dist. restrs. and SS energy: 48.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -2396.979367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2396.979367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2444.569622 (E_RNA) where: Base-Base interactions energy: -1673.628 where: short stacking energy: -709.878 Base-Backbone interact. energy: 1.025 local terms energy: -771.967100 where: bonds (distance) C4'-P energy: -132.399 bonds (distance) P-C4' energy: -148.772 flat angles C4'-P-C4' energy: -176.284 flat angles P-C4'-P energy: -98.255 tors. eta vs tors. theta energy: -216.257 Dist. restrs. and SS energy: 47.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -2467.054490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2467.054490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2517.500967 (E_RNA) where: Base-Base interactions energy: -1734.250 where: short stacking energy: -735.103 Base-Backbone interact. energy: -3.216 local terms energy: -780.035266 where: bonds (distance) C4'-P energy: -133.145 bonds (distance) P-C4' energy: -156.495 flat angles C4'-P-C4' energy: -159.140 flat angles P-C4'-P energy: -109.667 tors. eta vs tors. theta energy: -221.588 Dist. restrs. and SS energy: 50.446 (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: 4 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -2284.479519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2284.479519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2347.565202 (E_RNA) where: Base-Base interactions energy: -1640.514 where: short stacking energy: -682.962 Base-Backbone interact. energy: -0.218 local terms energy: -706.832724 where: bonds (distance) C4'-P energy: -122.367 bonds (distance) P-C4' energy: -139.202 flat angles C4'-P-C4' energy: -133.892 flat angles P-C4'-P energy: -112.447 tors. eta vs tors. theta energy: -198.924 Dist. restrs. and SS energy: 63.086 (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: 10 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -2117.868253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.868253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.739096 (E_RNA) where: Base-Base interactions energy: -1500.216 where: short stacking energy: -643.162 Base-Backbone interact. energy: -0.573 local terms energy: -668.949737 where: bonds (distance) C4'-P energy: -127.382 bonds (distance) P-C4' energy: -112.723 flat angles C4'-P-C4' energy: -155.651 flat angles P-C4'-P energy: -96.253 tors. eta vs tors. theta energy: -176.941 Dist. restrs. and SS energy: 51.871 (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: 9 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -1858.966222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.966222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.294227 (E_RNA) where: Base-Base interactions energy: -1329.254 where: short stacking energy: -546.179 Base-Backbone interact. energy: -2.280 local terms energy: -602.760449 where: bonds (distance) C4'-P energy: -109.120 bonds (distance) P-C4' energy: -114.972 flat angles C4'-P-C4' energy: -136.902 flat angles P-C4'-P energy: -85.212 tors. eta vs tors. theta energy: -156.554 Dist. restrs. and SS energy: 75.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -2996.915728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2996.915728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3042.373793 (E_RNA) where: Base-Base interactions energy: -2145.439 where: short stacking energy: -892.204 Base-Backbone interact. energy: 1.230 local terms energy: -898.164628 where: bonds (distance) C4'-P energy: -156.198 bonds (distance) P-C4' energy: -150.602 flat angles C4'-P-C4' energy: -177.440 flat angles P-C4'-P energy: -137.706 tors. eta vs tors. theta energy: -276.220 Dist. restrs. and SS energy: 45.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -2843.123453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2843.123453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2890.278270 (E_RNA) where: Base-Base interactions energy: -2021.238 where: short stacking energy: -854.890 Base-Backbone interact. energy: -4.157 local terms energy: -864.884248 where: bonds (distance) C4'-P energy: -141.047 bonds (distance) P-C4' energy: -151.586 flat angles C4'-P-C4' energy: -172.740 flat angles P-C4'-P energy: -130.112 tors. eta vs tors. theta energy: -269.399 Dist. restrs. and SS energy: 47.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -2771.178238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2771.178238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2815.254296 (E_RNA) where: Base-Base interactions energy: -1946.560 where: short stacking energy: -832.876 Base-Backbone interact. energy: 0.272 local terms energy: -868.965877 where: bonds (distance) C4'-P energy: -131.730 bonds (distance) P-C4' energy: -161.565 flat angles C4'-P-C4' energy: -180.982 flat angles P-C4'-P energy: -131.744 tors. eta vs tors. theta energy: -262.945 Dist. restrs. and SS energy: 44.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -2697.419310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2697.419310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2749.984100 (E_RNA) where: Base-Base interactions energy: -1932.915 where: short stacking energy: -784.676 Base-Backbone interact. energy: -5.147 local terms energy: -811.922148 where: bonds (distance) C4'-P energy: -152.328 bonds (distance) P-C4' energy: -134.381 flat angles C4'-P-C4' energy: -172.317 flat angles P-C4'-P energy: -107.266 tors. eta vs tors. theta energy: -245.628 Dist. restrs. and SS energy: 52.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -2632.805262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2632.805262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2682.685317 (E_RNA) where: Base-Base interactions energy: -1866.627 where: short stacking energy: -767.294 Base-Backbone interact. energy: 1.067 local terms energy: -817.124765 where: bonds (distance) C4'-P energy: -144.140 bonds (distance) P-C4' energy: -134.282 flat angles C4'-P-C4' energy: -179.401 flat angles P-C4'-P energy: -124.792 tors. eta vs tors. theta energy: -234.510 Dist. restrs. and SS energy: 49.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -2493.642530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2493.642530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2537.710856 (E_RNA) where: Base-Base interactions energy: -1780.961 where: short stacking energy: -744.198 Base-Backbone interact. energy: 4.547 local terms energy: -761.296774 where: bonds (distance) C4'-P energy: -133.912 bonds (distance) P-C4' energy: -136.694 flat angles C4'-P-C4' energy: -162.704 flat angles P-C4'-P energy: -101.612 tors. eta vs tors. theta energy: -226.374 Dist. restrs. and SS energy: 44.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -2361.224211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2361.224211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2407.975254 (E_RNA) where: Base-Base interactions energy: -1620.096 where: short stacking energy: -709.736 Base-Backbone interact. energy: -2.773 local terms energy: -785.105742 where: bonds (distance) C4'-P energy: -135.222 bonds (distance) P-C4' energy: -122.638 flat angles C4'-P-C4' energy: -170.650 flat angles P-C4'-P energy: -119.779 tors. eta vs tors. theta energy: -236.817 Dist. restrs. and SS energy: 46.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -2227.579164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.579164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2283.789009 (E_RNA) where: Base-Base interactions energy: -1616.255 where: short stacking energy: -660.475 Base-Backbone interact. energy: -1.471 local terms energy: -666.062574 where: bonds (distance) C4'-P energy: -119.528 bonds (distance) P-C4' energy: -127.289 flat angles C4'-P-C4' energy: -137.781 flat angles P-C4'-P energy: -84.359 tors. eta vs tors. theta energy: -197.105 Dist. restrs. and SS energy: 56.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -2102.944898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.944898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.284769 (E_RNA) where: Base-Base interactions energy: -1476.881 where: short stacking energy: -614.105 Base-Backbone interact. energy: -3.020 local terms energy: -675.383138 where: bonds (distance) C4'-P energy: -116.851 bonds (distance) P-C4' energy: -128.281 flat angles C4'-P-C4' energy: -145.298 flat angles P-C4'-P energy: -100.681 tors. eta vs tors. theta energy: -184.273 Dist. restrs. and SS energy: 52.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -1886.712924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.712924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.765550 (E_RNA) where: Base-Base interactions energy: -1326.345 where: short stacking energy: -575.056 Base-Backbone interact. energy: -4.926 local terms energy: -618.494261 where: bonds (distance) C4'-P energy: -125.765 bonds (distance) P-C4' energy: -122.703 flat angles C4'-P-C4' energy: -142.354 flat angles P-C4'-P energy: -74.102 tors. eta vs tors. theta energy: -153.570 Dist. restrs. and SS energy: 63.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -3038.017642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3038.017642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3083.340878 (E_RNA) where: Base-Base interactions energy: -2175.157 where: short stacking energy: -913.538 Base-Backbone interact. energy: -4.935 local terms energy: -903.248192 where: bonds (distance) C4'-P energy: -150.290 bonds (distance) P-C4' energy: -160.066 flat angles C4'-P-C4' energy: -197.586 flat angles P-C4'-P energy: -114.327 tors. eta vs tors. theta energy: -280.978 Dist. restrs. and SS energy: 45.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -2889.360339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2889.360339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2939.713245 (E_RNA) where: Base-Base interactions energy: -2047.073 where: short stacking energy: -872.922 Base-Backbone interact. energy: -3.210 local terms energy: -889.429649 where: bonds (distance) C4'-P energy: -152.178 bonds (distance) P-C4' energy: -145.919 flat angles C4'-P-C4' energy: -195.997 flat angles P-C4'-P energy: -126.755 tors. eta vs tors. theta energy: -268.580 Dist. restrs. and SS energy: 50.353 (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: 8 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -2784.782279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2784.782279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2833.388020 (E_RNA) where: Base-Base interactions energy: -1945.664 where: short stacking energy: -823.866 Base-Backbone interact. energy: -3.288 local terms energy: -884.436060 where: bonds (distance) C4'-P energy: -158.723 bonds (distance) P-C4' energy: -153.996 flat angles C4'-P-C4' energy: -182.758 flat angles P-C4'-P energy: -128.517 tors. eta vs tors. theta energy: -260.442 Dist. restrs. and SS energy: 48.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -2709.851182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2709.851182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2754.523107 (E_RNA) where: Base-Base interactions energy: -1929.834 where: short stacking energy: -785.036 Base-Backbone interact. energy: -0.547 local terms energy: -824.141796 where: bonds (distance) C4'-P energy: -120.641 bonds (distance) P-C4' energy: -157.604 flat angles C4'-P-C4' energy: -177.060 flat angles P-C4'-P energy: -113.745 tors. eta vs tors. theta energy: -255.092 Dist. restrs. and SS energy: 44.672 (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: 5 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -2630.019321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2630.019321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2681.484829 (E_RNA) where: Base-Base interactions energy: -1887.069 where: short stacking energy: -751.868 Base-Backbone interact. energy: 1.791 local terms energy: -796.207501 where: bonds (distance) C4'-P energy: -128.215 bonds (distance) P-C4' energy: -131.553 flat angles C4'-P-C4' energy: -181.502 flat angles P-C4'-P energy: -112.073 tors. eta vs tors. theta energy: -242.865 Dist. restrs. and SS energy: 51.466 (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: 354 Temperature: 1.150000 Total energy: -2497.213373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2497.213373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2546.399148 (E_RNA) where: Base-Base interactions energy: -1762.772 where: short stacking energy: -731.609 Base-Backbone interact. energy: -2.267 local terms energy: -781.360006 where: bonds (distance) C4'-P energy: -146.547 bonds (distance) P-C4' energy: -131.263 flat angles C4'-P-C4' energy: -158.387 flat angles P-C4'-P energy: -123.317 tors. eta vs tors. theta energy: -221.846 Dist. restrs. and SS energy: 49.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -2232.110270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.110270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.852209 (E_RNA) where: Base-Base interactions energy: -1539.980 where: short stacking energy: -682.917 Base-Backbone interact. energy: -0.774 local terms energy: -741.098869 where: bonds (distance) C4'-P energy: -119.336 bonds (distance) P-C4' energy: -150.378 flat angles C4'-P-C4' energy: -173.541 flat angles P-C4'-P energy: -91.517 tors. eta vs tors. theta energy: -206.327 Dist. restrs. and SS energy: 49.742 (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: 4 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -2320.835949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.835949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2374.600396 (E_RNA) where: Base-Base interactions energy: -1679.329 where: short stacking energy: -696.557 Base-Backbone interact. energy: -2.854 local terms energy: -692.417990 where: bonds (distance) C4'-P energy: -132.055 bonds (distance) P-C4' energy: -113.453 flat angles C4'-P-C4' energy: -144.906 flat angles P-C4'-P energy: -83.565 tors. eta vs tors. theta energy: -218.438 Dist. restrs. and SS energy: 53.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -2087.385671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.385671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.342214 (E_RNA) where: Base-Base interactions energy: -1503.453 where: short stacking energy: -614.886 Base-Backbone interact. energy: -0.200 local terms energy: -630.689259 where: bonds (distance) C4'-P energy: -118.762 bonds (distance) P-C4' energy: -128.745 flat angles C4'-P-C4' energy: -125.385 flat angles P-C4'-P energy: -72.200 tors. eta vs tors. theta energy: -185.597 Dist. restrs. and SS energy: 46.957 (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: 9 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -1974.382176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.382176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.534505 (E_RNA) where: Base-Base interactions energy: -1363.407 where: short stacking energy: -577.892 Base-Backbone interact. energy: -1.619 local terms energy: -675.509059 where: bonds (distance) C4'-P energy: -134.273 bonds (distance) P-C4' energy: -139.851 flat angles C4'-P-C4' energy: -136.540 flat angles P-C4'-P energy: -93.269 tors. eta vs tors. theta energy: -171.576 Dist. restrs. and SS energy: 66.152 (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: 3 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -3034.434615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3034.434615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3082.682149 (E_RNA) where: Base-Base interactions energy: -2169.639 where: short stacking energy: -892.060 Base-Backbone interact. energy: -1.873 local terms energy: -911.170638 where: bonds (distance) C4'-P energy: -167.978 bonds (distance) P-C4' energy: -152.273 flat angles C4'-P-C4' energy: -197.764 flat angles P-C4'-P energy: -112.163 tors. eta vs tors. theta energy: -280.993 Dist. restrs. and SS energy: 48.248 (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: 1 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -2879.245020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2879.245020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2926.272667 (E_RNA) where: Base-Base interactions energy: -2018.910 where: short stacking energy: -873.028 Base-Backbone interact. energy: -1.470 local terms energy: -905.892619 where: bonds (distance) C4'-P energy: -163.703 bonds (distance) P-C4' energy: -156.103 flat angles C4'-P-C4' energy: -188.090 flat angles P-C4'-P energy: -135.204 tors. eta vs tors. theta energy: -262.793 Dist. restrs. and SS energy: 47.028 (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: 8 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -2772.709366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2772.709366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2823.467160 (E_RNA) where: Base-Base interactions energy: -1949.676 where: short stacking energy: -811.594 Base-Backbone interact. energy: -2.064 local terms energy: -871.727310 where: bonds (distance) C4'-P energy: -135.687 bonds (distance) P-C4' energy: -164.582 flat angles C4'-P-C4' energy: -185.562 flat angles P-C4'-P energy: -125.679 tors. eta vs tors. theta energy: -260.218 Dist. restrs. and SS energy: 50.758 (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: 355 Temperature: 1.050000 Total energy: -2675.389801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2675.389801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2725.983012 (E_RNA) where: Base-Base interactions energy: -1897.165 where: short stacking energy: -794.492 Base-Backbone interact. energy: -2.123 local terms energy: -826.694877 where: bonds (distance) C4'-P energy: -148.947 bonds (distance) P-C4' energy: -137.723 flat angles C4'-P-C4' energy: -177.920 flat angles P-C4'-P energy: -125.956 tors. eta vs tors. theta energy: -236.150 Dist. restrs. and SS energy: 50.593 (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: 5 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -2616.234723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2616.234723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2663.098476 (E_RNA) where: Base-Base interactions energy: -1858.037 where: short stacking energy: -794.806 Base-Backbone interact. energy: 0.521 local terms energy: -805.581969 where: bonds (distance) C4'-P energy: -125.536 bonds (distance) P-C4' energy: -144.999 flat angles C4'-P-C4' energy: -165.108 flat angles P-C4'-P energy: -115.748 tors. eta vs tors. theta energy: -254.191 Dist. restrs. and SS energy: 46.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -2472.658876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2472.658876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2521.360509 (E_RNA) where: Base-Base interactions energy: -1744.917 where: short stacking energy: -730.108 Base-Backbone interact. energy: 0.897 local terms energy: -777.340807 where: bonds (distance) C4'-P energy: -144.370 bonds (distance) P-C4' energy: -139.972 flat angles C4'-P-C4' energy: -162.584 flat angles P-C4'-P energy: -109.933 tors. eta vs tors. theta energy: -220.481 Dist. restrs. and SS energy: 48.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -2241.532829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.532829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.221935 (E_RNA) where: Base-Base interactions energy: -1549.790 where: short stacking energy: -630.424 Base-Backbone interact. energy: -5.637 local terms energy: -732.795375 where: bonds (distance) C4'-P energy: -137.442 bonds (distance) P-C4' energy: -136.941 flat angles C4'-P-C4' energy: -155.993 flat angles P-C4'-P energy: -108.176 tors. eta vs tors. theta energy: -194.244 Dist. restrs. and SS energy: 46.689 (S_DIST_RNA) chem. 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: -2259.045651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.045651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.171610 (E_RNA) where: Base-Base interactions energy: -1602.718 where: short stacking energy: -657.984 Base-Backbone interact. energy: 0.776 local terms energy: -717.229904 where: bonds (distance) C4'-P energy: -140.491 bonds (distance) P-C4' energy: -132.154 flat angles C4'-P-C4' energy: -148.546 flat angles P-C4'-P energy: -104.707 tors. eta vs tors. theta energy: -191.333 Dist. restrs. and SS energy: 60.126 (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: 355 Temperature: 1.300000 Total energy: -2054.569348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.569348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.849093 (E_RNA) where: Base-Base interactions energy: -1412.135 where: short stacking energy: -590.395 Base-Backbone interact. energy: 3.141 local terms energy: -688.855453 where: bonds (distance) C4'-P energy: -144.139 bonds (distance) P-C4' energy: -125.451 flat angles C4'-P-C4' energy: -143.175 flat angles P-C4'-P energy: -94.196 tors. eta vs tors. theta energy: -181.895 Dist. restrs. and SS energy: 43.280 (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: 9 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -1841.046147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.046147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.035238 (E_RNA) where: Base-Base interactions energy: -1299.019 where: short stacking energy: -549.368 Base-Backbone interact. energy: 0.178 local terms energy: -603.193826 where: bonds (distance) C4'-P energy: -110.194 bonds (distance) P-C4' energy: -128.449 flat angles C4'-P-C4' energy: -135.442 flat angles P-C4'-P energy: -84.114 tors. eta vs tors. theta energy: -144.996 Dist. restrs. and SS energy: 60.989 (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: 3 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -3026.056393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3026.056393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3074.182715 (E_RNA) where: Base-Base interactions energy: -2148.978 where: short stacking energy: -895.738 Base-Backbone interact. energy: -2.195 local terms energy: -923.010080 where: bonds (distance) C4'-P energy: -134.410 bonds (distance) P-C4' energy: -170.700 flat angles C4'-P-C4' energy: -204.700 flat angles P-C4'-P energy: -135.229 tors. eta vs tors. theta energy: -277.971 Dist. restrs. and SS energy: 48.126 (S_DIST_RNA) chem. 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: -2893.579127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2893.579127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2939.567948 (E_RNA) where: Base-Base interactions energy: -2045.405 where: short stacking energy: -879.807 Base-Backbone interact. energy: -3.850 local terms energy: -890.313363 where: bonds (distance) C4'-P energy: -155.045 bonds (distance) P-C4' energy: -145.806 flat angles C4'-P-C4' energy: -189.327 flat angles P-C4'-P energy: -131.823 tors. eta vs tors. theta energy: -268.312 Dist. restrs. and SS energy: 45.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -2797.508125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2797.508125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2839.841928 (E_RNA) where: Base-Base interactions energy: -1958.959 where: short stacking energy: -846.398 Base-Backbone interact. energy: -2.639 local terms energy: -878.243852 where: bonds (distance) C4'-P energy: -150.514 bonds (distance) P-C4' energy: -141.428 flat angles C4'-P-C4' energy: -192.661 flat angles P-C4'-P energy: -129.992 tors. eta vs tors. theta energy: -263.648 Dist. restrs. and SS energy: 42.334 (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: 356 Temperature: 1.050000 Total energy: -2713.355640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2713.355640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2761.677968 (E_RNA) where: Base-Base interactions energy: -1921.338 where: short stacking energy: -801.730 Base-Backbone interact. energy: -2.719 local terms energy: -837.621210 where: bonds (distance) C4'-P energy: -147.967 bonds (distance) P-C4' energy: -150.269 flat angles C4'-P-C4' energy: -184.927 flat angles P-C4'-P energy: -116.442 tors. eta vs tors. theta energy: -238.016 Dist. restrs. and SS energy: 48.322 (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: 5 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -2656.613418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2656.613418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2710.403364 (E_RNA) where: Base-Base interactions energy: -1868.809 where: short stacking energy: -787.904 Base-Backbone interact. energy: 0.053 local terms energy: -841.646984 where: bonds (distance) C4'-P energy: -136.784 bonds (distance) P-C4' energy: -138.443 flat angles C4'-P-C4' energy: -178.178 flat angles P-C4'-P energy: -129.137 tors. eta vs tors. theta energy: -259.105 Dist. restrs. and SS energy: 53.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -2575.995544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2575.995544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2620.592241 (E_RNA) where: Base-Base interactions energy: -1830.760 where: short stacking energy: -803.888 Base-Backbone interact. energy: -2.111 local terms energy: -787.721071 where: bonds (distance) C4'-P energy: -139.911 bonds (distance) P-C4' energy: -115.301 flat angles C4'-P-C4' energy: -167.108 flat angles P-C4'-P energy: -113.836 tors. eta vs tors. theta energy: -251.564 Dist. restrs. and SS energy: 44.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -2329.514231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.514231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2379.704633 (E_RNA) where: Base-Base interactions energy: -1658.503 where: short stacking energy: -662.975 Base-Backbone interact. energy: -2.535 local terms energy: -718.666730 where: bonds (distance) C4'-P energy: -113.531 bonds (distance) P-C4' energy: -153.646 flat angles C4'-P-C4' energy: -159.835 flat angles P-C4'-P energy: -99.201 tors. eta vs tors. theta energy: -192.454 Dist. restrs. and SS energy: 50.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -2190.579677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.579677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.354385 (E_RNA) where: Base-Base interactions energy: -1553.670 where: short stacking energy: -644.464 Base-Backbone interact. energy: -4.663 local terms energy: -680.020681 where: bonds (distance) C4'-P energy: -108.087 bonds (distance) P-C4' energy: -140.111 flat angles C4'-P-C4' energy: -151.887 flat angles P-C4'-P energy: -91.880 tors. eta vs tors. theta energy: -188.056 Dist. restrs. and SS energy: 47.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -2133.795822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.795822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.576214 (E_RNA) where: Base-Base interactions energy: -1522.214 where: short stacking energy: -621.782 Base-Backbone interact. energy: 1.001 local terms energy: -660.363340 where: bonds (distance) C4'-P energy: -126.053 bonds (distance) P-C4' energy: -113.736 flat angles C4'-P-C4' energy: -143.601 flat angles P-C4'-P energy: -89.272 tors. eta vs tors. theta energy: -187.701 Dist. restrs. and SS energy: 47.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -1839.407597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.407597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.941092 (E_RNA) where: Base-Base interactions energy: -1308.494 where: short stacking energy: -530.655 Base-Backbone interact. energy: -2.382 local terms energy: -596.065163 where: bonds (distance) C4'-P energy: -122.624 bonds (distance) P-C4' energy: -128.352 flat angles C4'-P-C4' energy: -110.737 flat angles P-C4'-P energy: -101.525 tors. eta vs tors. theta energy: -132.827 Dist. restrs. and SS energy: 67.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -2989.450409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2989.450409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3036.129957 (E_RNA) where: Base-Base interactions energy: -2134.333 where: short stacking energy: -895.020 Base-Backbone interact. energy: 0.481 local terms energy: -902.278486 where: bonds (distance) C4'-P energy: -138.709 bonds (distance) P-C4' energy: -158.947 flat angles C4'-P-C4' energy: -187.986 flat angles P-C4'-P energy: -138.240 tors. eta vs tors. theta energy: -278.396 Dist. restrs. and SS energy: 46.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -2908.526775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2908.526775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2957.658691 (E_RNA) where: Base-Base interactions energy: -2054.431 where: short stacking energy: -910.031 Base-Backbone interact. energy: -0.175 local terms energy: -903.052962 where: bonds (distance) C4'-P energy: -155.490 bonds (distance) P-C4' energy: -143.800 flat angles C4'-P-C4' energy: -189.426 flat angles P-C4'-P energy: -136.107 tors. eta vs tors. theta energy: -278.230 Dist. restrs. and SS energy: 49.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -2800.000520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2800.000520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2845.511799 (E_RNA) where: Base-Base interactions energy: -1973.641 where: short stacking energy: -851.790 Base-Backbone interact. energy: -3.353 local terms energy: -868.517487 where: bonds (distance) C4'-P energy: -143.707 bonds (distance) P-C4' energy: -152.158 flat angles C4'-P-C4' energy: -178.536 flat angles P-C4'-P energy: -117.744 tors. eta vs tors. theta energy: -276.372 Dist. restrs. and SS energy: 45.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -2649.204947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2649.204947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2697.394018 (E_RNA) where: Base-Base interactions energy: -1877.128 where: short stacking energy: -786.368 Base-Backbone interact. energy: -2.327 local terms energy: -817.939310 where: bonds (distance) C4'-P energy: -150.697 bonds (distance) P-C4' energy: -137.221 flat angles C4'-P-C4' energy: -167.547 flat angles P-C4'-P energy: -121.266 tors. eta vs tors. theta energy: -241.208 Dist. restrs. and SS energy: 48.189 (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: 6 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -2640.416873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2640.416873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2688.854045 (E_RNA) where: Base-Base interactions energy: -1882.845 where: short stacking energy: -766.457 Base-Backbone interact. energy: 4.368 local terms energy: -810.376456 where: bonds (distance) C4'-P energy: -138.112 bonds (distance) P-C4' energy: -145.433 flat angles C4'-P-C4' energy: -169.714 flat angles P-C4'-P energy: -107.636 tors. eta vs tors. theta energy: -249.481 Dist. restrs. and SS energy: 48.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -2574.495233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2574.495233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2626.676554 (E_RNA) where: Base-Base interactions energy: -1845.186 where: short stacking energy: -780.058 Base-Backbone interact. energy: -3.983 local terms energy: -777.508317 where: bonds (distance) C4'-P energy: -125.313 bonds (distance) P-C4' energy: -141.735 flat angles C4'-P-C4' energy: -162.797 flat angles P-C4'-P energy: -96.648 tors. eta vs tors. theta energy: -251.015 Dist. restrs. and SS energy: 52.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -2286.278861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.278861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2338.325728 (E_RNA) where: Base-Base interactions energy: -1643.214 where: short stacking energy: -660.892 Base-Backbone interact. energy: -2.938 local terms energy: -692.173000 where: bonds (distance) C4'-P energy: -117.262 bonds (distance) P-C4' energy: -146.536 flat angles C4'-P-C4' energy: -152.163 flat angles P-C4'-P energy: -87.102 tors. eta vs tors. theta energy: -189.110 Dist. restrs. and SS energy: 52.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -2180.598774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.598774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.545265 (E_RNA) where: Base-Base interactions energy: -1498.886 where: short stacking energy: -645.661 Base-Backbone interact. energy: -1.146 local terms energy: -733.513756 where: bonds (distance) C4'-P energy: -131.949 bonds (distance) P-C4' energy: -135.447 flat angles C4'-P-C4' energy: -179.713 flat angles P-C4'-P energy: -104.443 tors. eta vs tors. theta energy: -181.962 Dist. restrs. and SS energy: 52.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -2144.966144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.966144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.196005 (E_RNA) where: Base-Base interactions energy: -1537.910 where: short stacking energy: -655.586 Base-Backbone interact. energy: 3.049 local terms energy: -655.335573 where: bonds (distance) C4'-P energy: -117.180 bonds (distance) P-C4' energy: -134.650 flat angles C4'-P-C4' energy: -137.427 flat angles P-C4'-P energy: -78.167 tors. eta vs tors. theta energy: -187.912 Dist. restrs. and SS energy: 45.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -1867.970303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.970303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.933615 (E_RNA) where: Base-Base interactions energy: -1341.716 where: short stacking energy: -540.450 Base-Backbone interact. energy: -1.853 local terms energy: -582.365350 where: bonds (distance) C4'-P energy: -94.592 bonds (distance) P-C4' energy: -92.000 flat angles C4'-P-C4' energy: -140.710 flat angles P-C4'-P energy: -91.501 tors. eta vs tors. theta energy: -163.564 Dist. restrs. and SS energy: 57.963 (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: 3 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -3001.775704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3001.775704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3046.763941 (E_RNA) where: Base-Base interactions energy: -2144.196 where: short stacking energy: -885.864 Base-Backbone interact. energy: -2.812 local terms energy: -899.755895 where: bonds (distance) C4'-P energy: -162.828 bonds (distance) P-C4' energy: -134.082 flat angles C4'-P-C4' energy: -196.024 flat angles P-C4'-P energy: -140.632 tors. eta vs tors. theta energy: -266.189 Dist. restrs. and SS energy: 44.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -2882.200932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2882.200932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2925.298021 (E_RNA) where: Base-Base interactions energy: -2038.865 where: short stacking energy: -860.862 Base-Backbone interact. energy: -3.022 local terms energy: -883.411239 where: bonds (distance) C4'-P energy: -148.343 bonds (distance) P-C4' energy: -146.391 flat angles C4'-P-C4' energy: -194.626 flat angles P-C4'-P energy: -125.329 tors. eta vs tors. theta energy: -268.722 Dist. restrs. and SS energy: 43.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -2825.652632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2825.652632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2871.048139 (E_RNA) where: Base-Base interactions energy: -1999.109 where: short stacking energy: -852.359 Base-Backbone interact. energy: -0.882 local terms energy: -871.057153 where: bonds (distance) C4'-P energy: -153.118 bonds (distance) P-C4' energy: -162.172 flat angles C4'-P-C4' energy: -173.507 flat angles P-C4'-P energy: -119.630 tors. eta vs tors. theta energy: -262.630 Dist. restrs. and SS energy: 45.396 (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: 5 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -2670.916529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2670.916529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2715.963485 (E_RNA) where: Base-Base interactions energy: -1889.117 where: short stacking energy: -795.807 Base-Backbone interact. energy: -4.897 local terms energy: -821.949525 where: bonds (distance) C4'-P energy: -130.200 bonds (distance) P-C4' energy: -149.895 flat angles C4'-P-C4' energy: -175.846 flat angles P-C4'-P energy: -116.461 tors. eta vs tors. theta energy: -249.548 Dist. restrs. and SS energy: 45.047 (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: 358 Temperature: 1.100000 Total energy: -2636.770330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2636.770330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2687.255344 (E_RNA) where: Base-Base interactions energy: -1888.988 where: short stacking energy: -779.945 Base-Backbone interact. energy: 2.482 local terms energy: -800.750231 where: bonds (distance) C4'-P energy: -139.718 bonds (distance) P-C4' energy: -146.978 flat angles C4'-P-C4' energy: -170.413 flat angles P-C4'-P energy: -112.097 tors. eta vs tors. theta energy: -231.545 Dist. restrs. and SS energy: 50.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -2507.276717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2507.276717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2560.799392 (E_RNA) where: Base-Base interactions energy: -1762.757 where: short stacking energy: -756.238 Base-Backbone interact. energy: -3.960 local terms energy: -794.081785 where: bonds (distance) C4'-P energy: -139.485 bonds (distance) P-C4' energy: -153.189 flat angles C4'-P-C4' energy: -180.590 flat angles P-C4'-P energy: -95.279 tors. eta vs tors. theta energy: -225.539 Dist. restrs. and SS energy: 53.523 (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: 4 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -2282.712230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.712230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2332.275908 (E_RNA) where: Base-Base interactions energy: -1600.856 where: short stacking energy: -634.183 Base-Backbone interact. energy: -1.415 local terms energy: -730.005181 where: bonds (distance) C4'-P energy: -108.825 bonds (distance) P-C4' energy: -159.049 flat angles C4'-P-C4' energy: -160.255 flat angles P-C4'-P energy: -119.349 tors. eta vs tors. theta energy: -182.526 Dist. restrs. and SS energy: 49.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -2201.678811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.678811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2263.316442 (E_RNA) where: Base-Base interactions energy: -1546.549 where: short stacking energy: -647.104 Base-Backbone interact. energy: -1.101 local terms energy: -715.666547 where: bonds (distance) C4'-P energy: -128.569 bonds (distance) P-C4' energy: -150.316 flat angles C4'-P-C4' energy: -139.046 flat angles P-C4'-P energy: -99.204 tors. eta vs tors. theta energy: -198.532 Dist. restrs. and SS energy: 61.638 (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: 2 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -2040.104490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.104490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.384262 (E_RNA) where: Base-Base interactions energy: -1421.403 where: short stacking energy: -593.764 Base-Backbone interact. energy: -2.154 local terms energy: -667.827236 where: bonds (distance) C4'-P energy: -127.943 bonds (distance) P-C4' energy: -121.885 flat angles C4'-P-C4' energy: -141.105 flat angles P-C4'-P energy: -110.103 tors. eta vs tors. theta energy: -166.792 Dist. restrs. and SS energy: 51.280 (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: 9 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -1847.073101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.073101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.081076 (E_RNA) where: Base-Base interactions energy: -1283.484 where: short stacking energy: -547.937 Base-Backbone interact. energy: 3.494 local terms energy: -626.091049 where: bonds (distance) C4'-P energy: -123.552 bonds (distance) P-C4' energy: -124.394 flat angles C4'-P-C4' energy: -152.615 flat angles P-C4'-P energy: -73.458 tors. eta vs tors. theta energy: -152.072 Dist. restrs. and SS energy: 59.008 (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: 3 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -2999.073888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2999.073888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3045.001960 (E_RNA) where: Base-Base interactions energy: -2107.619 where: short stacking energy: -861.989 Base-Backbone interact. energy: -1.707 local terms energy: -935.675480 where: bonds (distance) C4'-P energy: -158.284 bonds (distance) P-C4' energy: -173.670 flat angles C4'-P-C4' energy: -203.509 flat angles P-C4'-P energy: -136.447 tors. eta vs tors. theta energy: -263.765 Dist. restrs. and SS energy: 45.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -2887.885839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2887.885839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2930.450699 (E_RNA) where: Base-Base interactions energy: -2043.209 where: short stacking energy: -868.830 Base-Backbone interact. energy: 2.756 local terms energy: -889.997692 where: bonds (distance) C4'-P energy: -151.142 bonds (distance) P-C4' energy: -154.609 flat angles C4'-P-C4' energy: -188.242 flat angles P-C4'-P energy: -126.212 tors. eta vs tors. theta energy: -269.792 Dist. restrs. and SS energy: 42.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -2808.093857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2808.093857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2853.108278 (E_RNA) where: Base-Base interactions energy: -1988.701 where: short stacking energy: -859.483 Base-Backbone interact. energy: -0.280 local terms energy: -864.128082 where: bonds (distance) C4'-P energy: -144.689 bonds (distance) P-C4' energy: -151.558 flat angles C4'-P-C4' energy: -183.811 flat angles P-C4'-P energy: -111.247 tors. eta vs tors. theta energy: -272.823 Dist. restrs. and SS energy: 45.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -2689.369557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2689.369557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2736.108756 (E_RNA) where: Base-Base interactions energy: -1898.696 where: short stacking energy: -811.058 Base-Backbone interact. energy: 0.013 local terms energy: -837.425713 where: bonds (distance) C4'-P energy: -141.623 bonds (distance) P-C4' energy: -134.783 flat angles C4'-P-C4' energy: -185.968 flat angles P-C4'-P energy: -120.315 tors. eta vs tors. theta energy: -254.737 Dist. restrs. and SS energy: 46.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -2649.761156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2649.761156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2699.835629 (E_RNA) where: Base-Base interactions energy: -1885.052 where: short stacking energy: -785.079 Base-Backbone interact. energy: -3.975 local terms energy: -810.808218 where: bonds (distance) C4'-P energy: -152.727 bonds (distance) P-C4' energy: -149.275 flat angles C4'-P-C4' energy: -160.760 flat angles P-C4'-P energy: -105.765 tors. eta vs tors. theta energy: -242.281 Dist. restrs. and SS energy: 50.074 (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: 7 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -2485.668215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2485.668215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2524.908234 (E_RNA) where: Base-Base interactions energy: -1772.626 where: short stacking energy: -717.410 Base-Backbone interact. energy: 0.582 local terms energy: -752.864141 where: bonds (distance) C4'-P energy: -134.790 bonds (distance) P-C4' energy: -130.804 flat angles C4'-P-C4' energy: -165.065 flat angles P-C4'-P energy: -101.816 tors. eta vs tors. theta energy: -220.388 Dist. restrs. and SS energy: 39.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -2310.205305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2310.205305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2362.838956 (E_RNA) where: Base-Base interactions energy: -1656.348 where: short stacking energy: -654.963 Base-Backbone interact. energy: 0.285 local terms energy: -706.774994 where: bonds (distance) C4'-P energy: -128.909 bonds (distance) P-C4' energy: -127.864 flat angles C4'-P-C4' energy: -155.988 flat angles P-C4'-P energy: -100.499 tors. eta vs tors. theta energy: -193.515 Dist. restrs. and SS energy: 52.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -2207.933538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.933538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2261.832266 (E_RNA) where: Base-Base interactions energy: -1577.191 where: short stacking energy: -652.310 Base-Backbone interact. energy: -0.133 local terms energy: -684.507964 where: bonds (distance) C4'-P energy: -106.173 bonds (distance) P-C4' energy: -126.793 flat angles C4'-P-C4' energy: -162.081 flat angles P-C4'-P energy: -101.524 tors. eta vs tors. theta energy: -187.937 Dist. restrs. and SS energy: 53.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -2007.171102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.171102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.158085 (E_RNA) where: Base-Base interactions energy: -1426.317 where: short stacking energy: -596.275 Base-Backbone interact. energy: 2.592 local terms energy: -633.432766 where: bonds (distance) C4'-P energy: -132.808 bonds (distance) P-C4' energy: -129.821 flat angles C4'-P-C4' energy: -127.338 flat angles P-C4'-P energy: -75.307 tors. eta vs tors. theta energy: -168.159 Dist. restrs. and SS energy: 49.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -1900.070375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.070375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.418912 (E_RNA) where: Base-Base interactions energy: -1305.920 where: short stacking energy: -533.885 Base-Backbone interact. energy: 2.673 local terms energy: -657.172515 where: bonds (distance) C4'-P energy: -115.302 bonds (distance) P-C4' energy: -145.281 flat angles C4'-P-C4' energy: -147.777 flat angles P-C4'-P energy: -85.355 tors. eta vs tors. theta energy: -163.457 Dist. restrs. and SS energy: 60.349 (S_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: 360 Temperature: 0.900000 Total energy: -2998.940594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2998.940594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3043.391132 (E_RNA) where: Base-Base interactions energy: -2113.766 where: short stacking energy: -876.010 Base-Backbone interact. energy: -2.057 local terms energy: -927.567990 where: bonds (distance) C4'-P energy: -143.723 bonds (distance) P-C4' energy: -171.763 flat angles C4'-P-C4' energy: -194.851 flat angles P-C4'-P energy: -144.430 tors. eta vs tors. theta energy: -272.801 Dist. restrs. and SS energy: 44.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -2893.212873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2893.212873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2938.391216 (E_RNA) where: Base-Base interactions energy: -2032.489 where: short stacking energy: -862.888 Base-Backbone interact. energy: -1.805 local terms energy: -904.097971 where: bonds (distance) C4'-P energy: -157.443 bonds (distance) P-C4' energy: -150.175 flat angles C4'-P-C4' energy: -183.385 flat angles P-C4'-P energy: -130.463 tors. eta vs tors. theta energy: -282.632 Dist. restrs. and SS energy: 45.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -2787.672561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2787.672561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2829.549590 (E_RNA) where: Base-Base interactions energy: -1952.318 where: short stacking energy: -829.382 Base-Backbone interact. energy: 0.487 local terms energy: -877.718648 where: bonds (distance) C4'-P energy: -141.904 bonds (distance) P-C4' energy: -166.876 flat angles C4'-P-C4' energy: -181.296 flat angles P-C4'-P energy: -126.867 tors. eta vs tors. theta energy: -260.776 Dist. restrs. and SS energy: 41.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -2692.384493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2692.384493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2737.505177 (E_RNA) where: Base-Base interactions energy: -1896.105 where: short stacking energy: -801.503 Base-Backbone interact. energy: 1.965 local terms energy: -843.364784 where: bonds (distance) C4'-P energy: -142.175 bonds (distance) P-C4' energy: -146.090 flat angles C4'-P-C4' energy: -171.050 flat angles P-C4'-P energy: -122.125 tors. eta vs tors. theta energy: -261.925 Dist. restrs. and SS energy: 45.121 (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: 6 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -2629.358954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2629.358954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2681.201912 (E_RNA) where: Base-Base interactions energy: -1907.691 where: short stacking energy: -803.658 Base-Backbone interact. energy: -3.572 local terms energy: -769.938130 where: bonds (distance) C4'-P energy: -133.313 bonds (distance) P-C4' energy: -125.734 flat angles C4'-P-C4' energy: -168.325 flat angles P-C4'-P energy: -113.360 tors. eta vs tors. theta energy: -229.206 Dist. restrs. and SS energy: 51.843 (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: 7 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -2470.148199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2470.148199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2512.237241 (E_RNA) where: Base-Base interactions energy: -1740.325 where: short stacking energy: -744.502 Base-Backbone interact. energy: -1.053 local terms energy: -770.858793 where: bonds (distance) C4'-P energy: -145.592 bonds (distance) P-C4' energy: -136.655 flat angles C4'-P-C4' energy: -163.515 flat angles P-C4'-P energy: -103.009 tors. eta vs tors. theta energy: -222.088 Dist. restrs. and SS energy: 42.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -2316.153710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.153710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2369.007564 (E_RNA) where: Base-Base interactions energy: -1661.838 where: short stacking energy: -678.160 Base-Backbone interact. energy: -4.998 local terms energy: -702.172011 where: bonds (distance) C4'-P energy: -103.391 bonds (distance) P-C4' energy: -124.616 flat angles C4'-P-C4' energy: -159.201 flat angles P-C4'-P energy: -110.107 tors. eta vs tors. theta energy: -204.856 Dist. restrs. and SS energy: 52.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -2228.521089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.521089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.302410 (E_RNA) where: Base-Base interactions energy: -1560.440 where: short stacking energy: -679.344 Base-Backbone interact. energy: 2.403 local terms energy: -724.266059 where: bonds (distance) C4'-P energy: -115.751 bonds (distance) P-C4' energy: -122.316 flat angles C4'-P-C4' energy: -174.650 flat angles P-C4'-P energy: -109.492 tors. eta vs tors. theta energy: -202.058 Dist. restrs. and SS energy: 53.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -2039.857627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.857627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.464496 (E_RNA) where: Base-Base interactions energy: -1444.574 where: short stacking energy: -602.838 Base-Backbone interact. energy: 0.618 local terms energy: -646.508237 where: bonds (distance) C4'-P energy: -114.125 bonds (distance) P-C4' energy: -120.133 flat angles C4'-P-C4' energy: -144.538 flat angles P-C4'-P energy: -98.210 tors. eta vs tors. theta energy: -169.502 Dist. restrs. and SS energy: 50.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -1894.434959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.434959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.094719 (E_RNA) where: Base-Base interactions energy: -1328.501 where: short stacking energy: -556.098 Base-Backbone interact. energy: 2.371 local terms energy: -614.964149 where: bonds (distance) C4'-P energy: -111.196 bonds (distance) P-C4' energy: -133.268 flat angles C4'-P-C4' energy: -135.322 flat angles P-C4'-P energy: -76.700 tors. eta vs tors. theta energy: -158.477 Dist. restrs. and SS energy: 46.660 (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: 3 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -3002.782267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3002.782267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3051.573664 (E_RNA) where: Base-Base interactions energy: -2122.351 where: short stacking energy: -868.569 Base-Backbone interact. energy: -2.653 local terms energy: -926.569697 where: bonds (distance) C4'-P energy: -160.638 bonds (distance) P-C4' energy: -156.269 flat angles C4'-P-C4' energy: -200.921 flat angles P-C4'-P energy: -130.055 tors. eta vs tors. theta energy: -278.686 Dist. restrs. and SS energy: 48.791 (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: 361 Temperature: 0.950000 Total energy: -2895.495896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2895.495896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2941.024609 (E_RNA) where: Base-Base interactions energy: -2022.041 where: short stacking energy: -863.783 Base-Backbone interact. energy: 0.291 local terms energy: -919.273761 where: bonds (distance) C4'-P energy: -152.626 bonds (distance) P-C4' energy: -163.963 flat angles C4'-P-C4' energy: -193.960 flat angles P-C4'-P energy: -130.419 tors. eta vs tors. theta energy: -278.305 Dist. restrs. and SS energy: 45.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -2792.053753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2792.053753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2838.921891 (E_RNA) where: Base-Base interactions energy: -1956.247 where: short stacking energy: -848.084 Base-Backbone interact. energy: -0.572 local terms energy: -882.103269 where: bonds (distance) C4'-P energy: -151.544 bonds (distance) P-C4' energy: -158.526 flat angles C4'-P-C4' energy: -184.750 flat angles P-C4'-P energy: -119.082 tors. eta vs tors. theta energy: -268.201 Dist. restrs. and SS energy: 46.868 (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: 5 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -2707.597540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2707.597540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2753.390013 (E_RNA) where: Base-Base interactions energy: -1920.008 where: short stacking energy: -818.769 Base-Backbone interact. energy: -2.373 local terms energy: -831.008618 where: bonds (distance) C4'-P energy: -141.316 bonds (distance) P-C4' energy: -142.454 flat angles C4'-P-C4' energy: -184.949 flat angles P-C4'-P energy: -105.787 tors. eta vs tors. theta energy: -256.502 Dist. restrs. and SS energy: 45.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -2602.492464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2602.492464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2649.076545 (E_RNA) where: Base-Base interactions energy: -1860.679 where: short stacking energy: -772.945 Base-Backbone interact. energy: -6.150 local terms energy: -782.247846 where: bonds (distance) C4'-P energy: -125.325 bonds (distance) P-C4' energy: -137.877 flat angles C4'-P-C4' energy: -172.316 flat angles P-C4'-P energy: -111.025 tors. eta vs tors. theta energy: -235.705 Dist. restrs. and SS energy: 46.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -2474.429398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2474.429398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2525.226443 (E_RNA) where: Base-Base interactions energy: -1772.094 where: short stacking energy: -741.088 Base-Backbone interact. energy: -2.896 local terms energy: -750.236687 where: bonds (distance) C4'-P energy: -133.668 bonds (distance) P-C4' energy: -132.741 flat angles C4'-P-C4' energy: -161.154 flat angles P-C4'-P energy: -97.549 tors. eta vs tors. theta energy: -225.125 Dist. restrs. and SS energy: 50.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -2316.034088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.034088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2385.808522 (E_RNA) where: Base-Base interactions energy: -1663.048 where: short stacking energy: -710.114 Base-Backbone interact. energy: 0.226 local terms energy: -722.986892 where: bonds (distance) C4'-P energy: -137.489 bonds (distance) P-C4' energy: -123.531 flat angles C4'-P-C4' energy: -161.278 flat angles P-C4'-P energy: -88.197 tors. eta vs tors. theta energy: -212.491 Dist. restrs. and SS energy: 69.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -2213.467692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.467692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.117794 (E_RNA) where: Base-Base interactions energy: -1558.963 where: short stacking energy: -655.734 Base-Backbone interact. energy: -3.839 local terms energy: -694.316542 where: bonds (distance) C4'-P energy: -106.328 bonds (distance) P-C4' energy: -143.808 flat angles C4'-P-C4' energy: -154.458 flat angles P-C4'-P energy: -101.951 tors. eta vs tors. theta energy: -187.771 Dist. restrs. and SS energy: 43.650 (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: 2 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -1987.889482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.889482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.846566 (E_RNA) where: Base-Base interactions energy: -1399.602 where: short stacking energy: -581.769 Base-Backbone interact. energy: 1.458 local terms energy: -642.702777 where: bonds (distance) C4'-P energy: -103.588 bonds (distance) P-C4' energy: -131.112 flat angles C4'-P-C4' energy: -137.207 flat angles P-C4'-P energy: -100.545 tors. eta vs tors. theta energy: -170.250 Dist. restrs. and SS energy: 52.957 (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: 9 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -1858.445686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.445686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.245328 (E_RNA) where: Base-Base interactions energy: -1278.852 where: short stacking energy: -549.403 Base-Backbone interact. energy: -4.950 local terms energy: -632.443138 where: bonds (distance) C4'-P energy: -125.619 bonds (distance) P-C4' energy: -129.151 flat angles C4'-P-C4' energy: -132.368 flat angles P-C4'-P energy: -95.946 tors. eta vs tors. theta energy: -149.359 Dist. restrs. and SS energy: 57.800 (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: 3 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -2997.948076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2997.948076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3047.221935 (E_RNA) where: Base-Base interactions energy: -2094.409 where: short stacking energy: -877.129 Base-Backbone interact. energy: -4.598 local terms energy: -948.214494 where: bonds (distance) C4'-P energy: -160.567 bonds (distance) P-C4' energy: -179.305 flat angles C4'-P-C4' energy: -197.244 flat angles P-C4'-P energy: -136.273 tors. eta vs tors. theta energy: -274.826 Dist. restrs. and SS energy: 49.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -2848.415251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2848.415251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2893.095833 (E_RNA) where: Base-Base interactions energy: -2032.334 where: short stacking energy: -873.741 Base-Backbone interact. energy: -0.823 local terms energy: -859.938770 where: bonds (distance) C4'-P energy: -148.250 bonds (distance) P-C4' energy: -142.287 flat angles C4'-P-C4' energy: -188.390 flat angles P-C4'-P energy: -121.154 tors. eta vs tors. theta energy: -259.858 Dist. restrs. and SS energy: 44.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -2778.191707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2778.191707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2822.373015 (E_RNA) where: Base-Base interactions energy: -1956.761 where: short stacking energy: -836.465 Base-Backbone interact. energy: -1.548 local terms energy: -864.064262 where: bonds (distance) C4'-P energy: -149.967 bonds (distance) P-C4' energy: -128.461 flat angles C4'-P-C4' energy: -198.592 flat angles P-C4'-P energy: -120.014 tors. eta vs tors. theta energy: -267.032 Dist. restrs. and SS energy: 44.181 (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: 5 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -2709.043162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2709.043162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2758.758536 (E_RNA) where: Base-Base interactions energy: -1930.684 where: short stacking energy: -817.187 Base-Backbone interact. energy: -1.988 local terms energy: -826.086142 where: bonds (distance) C4'-P energy: -121.303 bonds (distance) P-C4' energy: -144.625 flat angles C4'-P-C4' energy: -176.816 flat angles P-C4'-P energy: -126.621 tors. eta vs tors. theta energy: -256.721 Dist. restrs. and SS energy: 49.715 (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: 362 Temperature: 1.100000 Total energy: -2650.353422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2650.353422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2704.396308 (E_RNA) where: Base-Base interactions energy: -1871.405 where: short stacking energy: -790.116 Base-Backbone interact. energy: -4.994 local terms energy: -827.997534 where: bonds (distance) C4'-P energy: -145.305 bonds (distance) P-C4' energy: -158.001 flat angles C4'-P-C4' energy: -178.635 flat angles P-C4'-P energy: -105.400 tors. eta vs tors. theta energy: -240.655 Dist. restrs. and SS energy: 54.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -2483.907250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2483.907250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2528.866789 (E_RNA) where: Base-Base interactions energy: -1777.203 where: short stacking energy: -748.884 Base-Backbone interact. energy: 2.679 local terms energy: -754.342893 where: bonds (distance) C4'-P energy: -129.571 bonds (distance) P-C4' energy: -124.948 flat angles C4'-P-C4' energy: -161.117 flat angles P-C4'-P energy: -123.073 tors. eta vs tors. theta energy: -215.634 Dist. restrs. and SS energy: 44.960 (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: 4 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -2270.262522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.262522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2331.468309 (E_RNA) where: Base-Base interactions energy: -1627.045 where: short stacking energy: -686.113 Base-Backbone interact. energy: -2.550 local terms energy: -701.873568 where: bonds (distance) C4'-P energy: -110.576 bonds (distance) P-C4' energy: -115.120 flat angles C4'-P-C4' energy: -151.751 flat angles P-C4'-P energy: -108.183 tors. eta vs tors. theta energy: -216.244 Dist. restrs. and SS energy: 61.206 (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: 10 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -2232.710411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.710411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.915166 (E_RNA) where: Base-Base interactions energy: -1590.479 where: short stacking energy: -659.172 Base-Backbone interact. energy: 0.879 local terms energy: -695.315803 where: bonds (distance) C4'-P energy: -112.000 bonds (distance) P-C4' energy: -139.785 flat angles C4'-P-C4' energy: -138.596 flat angles P-C4'-P energy: -107.365 tors. eta vs tors. theta energy: -197.570 Dist. restrs. and SS energy: 52.205 (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: 2 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -2056.540436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.540436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.186270 (E_RNA) where: Base-Base interactions energy: -1463.549 where: short stacking energy: -611.905 Base-Backbone interact. energy: -0.219 local terms energy: -643.417906 where: bonds (distance) C4'-P energy: -110.965 bonds (distance) P-C4' energy: -138.540 flat angles C4'-P-C4' energy: -131.969 flat angles P-C4'-P energy: -78.919 tors. eta vs tors. theta energy: -183.025 Dist. restrs. and SS energy: 50.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -1823.784991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.784991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.627402 (E_RNA) where: Base-Base interactions energy: -1289.880 where: short stacking energy: -544.563 Base-Backbone interact. energy: -1.178 local terms energy: -612.569398 where: bonds (distance) C4'-P energy: -119.286 bonds (distance) P-C4' energy: -119.389 flat angles C4'-P-C4' energy: -144.350 flat angles P-C4'-P energy: -88.819 tors. eta vs tors. theta energy: -140.726 Dist. restrs. and SS energy: 79.842 (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: 363 Temperature: 0.900000 Total energy: -2994.430661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2994.430661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3036.985144 (E_RNA) where: Base-Base interactions energy: -2110.620 where: short stacking energy: -876.389 Base-Backbone interact. energy: -0.193 local terms energy: -926.172169 where: bonds (distance) C4'-P energy: -176.860 bonds (distance) P-C4' energy: -151.881 flat angles C4'-P-C4' energy: -191.320 flat angles P-C4'-P energy: -135.510 tors. eta vs tors. theta energy: -270.602 Dist. restrs. and SS energy: 42.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -2846.332544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2846.332544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2888.237971 (E_RNA) where: Base-Base interactions energy: -2005.315 where: short stacking energy: -837.069 Base-Backbone interact. energy: 0.839 local terms energy: -883.762497 where: bonds (distance) C4'-P energy: -150.672 bonds (distance) P-C4' energy: -167.108 flat angles C4'-P-C4' energy: -190.548 flat angles P-C4'-P energy: -123.686 tors. eta vs tors. theta energy: -251.749 Dist. restrs. and SS energy: 41.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -2767.610604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2767.610604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2816.146718 (E_RNA) where: Base-Base interactions energy: -1946.194 where: short stacking energy: -861.734 Base-Backbone interact. energy: 0.727 local terms energy: -870.680396 where: bonds (distance) C4'-P energy: -157.535 bonds (distance) P-C4' energy: -150.951 flat angles C4'-P-C4' energy: -177.135 flat angles P-C4'-P energy: -126.811 tors. eta vs tors. theta energy: -258.248 Dist. restrs. and SS energy: 48.536 (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: 5 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -2724.932056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2724.932056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2774.755866 (E_RNA) where: Base-Base interactions energy: -1926.037 where: short stacking energy: -817.026 Base-Backbone interact. energy: -2.548 local terms energy: -846.171112 where: bonds (distance) C4'-P energy: -145.323 bonds (distance) P-C4' energy: -143.380 flat angles C4'-P-C4' energy: -182.521 flat angles P-C4'-P energy: -122.928 tors. eta vs tors. theta energy: -252.019 Dist. restrs. and SS energy: 49.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -2612.881824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2612.881824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2666.320034 (E_RNA) where: Base-Base interactions energy: -1848.474 where: short stacking energy: -769.457 Base-Backbone interact. energy: -4.476 local terms energy: -813.370823 where: bonds (distance) C4'-P energy: -145.261 bonds (distance) P-C4' energy: -144.600 flat angles C4'-P-C4' energy: -166.263 flat angles P-C4'-P energy: -115.333 tors. eta vs tors. theta energy: -241.915 Dist. restrs. and SS energy: 53.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -2541.668909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2541.668909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2591.440244 (E_RNA) where: Base-Base interactions energy: -1821.820 where: short stacking energy: -776.740 Base-Backbone interact. energy: 0.595 local terms energy: -770.215320 where: bonds (distance) C4'-P energy: -142.641 bonds (distance) P-C4' energy: -138.389 flat angles C4'-P-C4' energy: -162.061 flat angles P-C4'-P energy: -92.096 tors. eta vs tors. theta energy: -235.028 Dist. restrs. and SS energy: 49.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -2343.852293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2343.852293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2397.251343 (E_RNA) where: Base-Base interactions energy: -1651.939 where: short stacking energy: -675.952 Base-Backbone interact. energy: -2.373 local terms energy: -742.939250 where: bonds (distance) C4'-P energy: -141.635 bonds (distance) P-C4' energy: -150.267 flat angles C4'-P-C4' energy: -154.477 flat angles P-C4'-P energy: -94.374 tors. eta vs tors. theta energy: -202.186 Dist. restrs. and SS energy: 53.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -2189.292946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.292946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.592675 (E_RNA) where: Base-Base interactions energy: -1558.304 where: short stacking energy: -658.280 Base-Backbone interact. energy: -2.550 local terms energy: -686.738941 where: bonds (distance) C4'-P energy: -127.944 bonds (distance) P-C4' energy: -116.408 flat angles C4'-P-C4' energy: -153.401 flat angles P-C4'-P energy: -92.545 tors. eta vs tors. theta energy: -196.440 Dist. restrs. and SS energy: 58.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -2041.895566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.895566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.920416 (E_RNA) where: Base-Base interactions energy: -1443.333 where: short stacking energy: -620.376 Base-Backbone interact. energy: -2.785 local terms energy: -653.802789 where: bonds (distance) C4'-P energy: -130.366 bonds (distance) P-C4' energy: -126.352 flat angles C4'-P-C4' energy: -138.163 flat angles P-C4'-P energy: -84.448 tors. eta vs tors. theta energy: -174.474 Dist. restrs. and SS energy: 58.025 (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: 9 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -1899.759108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.759108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.531126 (E_RNA) where: Base-Base interactions energy: -1320.528 where: short stacking energy: -526.251 Base-Backbone interact. energy: 1.771 local terms energy: -637.773795 where: bonds (distance) C4'-P energy: -122.101 bonds (distance) P-C4' energy: -119.544 flat angles C4'-P-C4' energy: -135.477 flat angles P-C4'-P energy: -95.227 tors. eta vs tors. theta energy: -165.425 Dist. restrs. and SS energy: 56.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -3025.976403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3025.976403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3071.864936 (E_RNA) where: Base-Base interactions energy: -2119.991 where: short stacking energy: -889.852 Base-Backbone interact. energy: -6.693 local terms energy: -945.180710 where: bonds (distance) C4'-P energy: -170.822 bonds (distance) P-C4' energy: -171.768 flat angles C4'-P-C4' energy: -188.523 flat angles P-C4'-P energy: -129.919 tors. eta vs tors. theta energy: -284.149 Dist. restrs. and SS energy: 45.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -2909.763561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2909.763561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2954.608979 (E_RNA) where: Base-Base interactions energy: -2050.205 where: short stacking energy: -866.705 Base-Backbone interact. energy: -0.993 local terms energy: -903.411200 where: bonds (distance) C4'-P energy: -156.072 bonds (distance) P-C4' energy: -164.996 flat angles C4'-P-C4' energy: -181.426 flat angles P-C4'-P energy: -123.046 tors. eta vs tors. theta energy: -277.871 Dist. restrs. and SS energy: 44.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -2801.030265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2801.030265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2853.029313 (E_RNA) where: Base-Base interactions energy: -1955.329 where: short stacking energy: -825.689 Base-Backbone interact. energy: -4.058 local terms energy: -893.641490 where: bonds (distance) C4'-P energy: -158.390 bonds (distance) P-C4' energy: -164.001 flat angles C4'-P-C4' energy: -179.649 flat angles P-C4'-P energy: -128.385 tors. eta vs tors. theta energy: -263.216 Dist. restrs. and SS energy: 51.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -2702.206138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2702.206138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2750.095813 (E_RNA) where: Base-Base interactions energy: -1905.338 where: short stacking energy: -793.319 Base-Backbone interact. energy: -4.360 local terms energy: -840.397669 where: bonds (distance) C4'-P energy: -145.780 bonds (distance) P-C4' energy: -150.414 flat angles C4'-P-C4' energy: -183.125 flat angles P-C4'-P energy: -110.189 tors. eta vs tors. theta energy: -250.889 Dist. restrs. and SS energy: 47.890 (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: 7 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -2584.520571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2584.520571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2630.251854 (E_RNA) where: Base-Base interactions energy: -1819.895 where: short stacking energy: -757.329 Base-Backbone interact. energy: -0.774 local terms energy: -809.583724 where: bonds (distance) C4'-P energy: -137.021 bonds (distance) P-C4' energy: -139.043 flat angles C4'-P-C4' energy: -167.783 flat angles P-C4'-P energy: -113.681 tors. eta vs tors. theta energy: -252.056 Dist. restrs. and SS energy: 45.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -2573.979948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2573.979948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2625.224042 (E_RNA) where: Base-Base interactions energy: -1845.352 where: short stacking energy: -759.196 Base-Backbone interact. energy: -3.973 local terms energy: -775.899786 where: bonds (distance) C4'-P energy: -121.867 bonds (distance) P-C4' energy: -152.581 flat angles C4'-P-C4' energy: -170.194 flat angles P-C4'-P energy: -101.897 tors. eta vs tors. theta energy: -229.362 Dist. restrs. and SS energy: 51.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -2332.304696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.304696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2390.744591 (E_RNA) where: Base-Base interactions energy: -1688.308 where: short stacking energy: -686.292 Base-Backbone interact. energy: -1.140 local terms energy: -701.297325 where: bonds (distance) C4'-P energy: -121.573 bonds (distance) P-C4' energy: -123.505 flat angles C4'-P-C4' energy: -160.429 flat angles P-C4'-P energy: -90.194 tors. eta vs tors. theta energy: -205.595 Dist. restrs. and SS energy: 58.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -2157.823774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.823774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.057416 (E_RNA) where: Base-Base interactions energy: -1564.058 where: short stacking energy: -639.977 Base-Backbone interact. energy: -2.145 local terms energy: -650.854459 where: bonds (distance) C4'-P energy: -116.641 bonds (distance) P-C4' energy: -118.703 flat angles C4'-P-C4' energy: -143.487 flat angles P-C4'-P energy: -85.209 tors. eta vs tors. theta energy: -186.815 Dist. restrs. and SS energy: 59.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -2065.813372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.813372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.678221 (E_RNA) where: Base-Base interactions energy: -1475.700 where: short stacking energy: -645.101 Base-Backbone interact. energy: -3.824 local terms energy: -641.154555 where: bonds (distance) C4'-P energy: -127.005 bonds (distance) P-C4' energy: -139.832 flat angles C4'-P-C4' energy: -116.825 flat angles P-C4'-P energy: -77.181 tors. eta vs tors. theta energy: -180.312 Dist. restrs. and SS energy: 54.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -1993.015204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.015204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.478577 (E_RNA) where: Base-Base interactions energy: -1426.840 where: short stacking energy: -586.370 Base-Backbone interact. energy: 0.569 local terms energy: -624.207560 where: bonds (distance) C4'-P energy: -120.198 bonds (distance) P-C4' energy: -128.876 flat angles C4'-P-C4' energy: -118.282 flat angles P-C4'-P energy: -83.451 tors. eta vs tors. theta energy: -173.401 Dist. restrs. and SS energy: 57.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -3013.862770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3013.862770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3063.896457 (E_RNA) where: Base-Base interactions energy: -2136.697 where: short stacking energy: -882.647 Base-Backbone interact. energy: -5.042 local terms energy: -922.157185 where: bonds (distance) C4'-P energy: -163.702 bonds (distance) P-C4' energy: -155.863 flat angles C4'-P-C4' energy: -197.833 flat angles P-C4'-P energy: -135.953 tors. eta vs tors. theta energy: -268.807 Dist. restrs. and SS energy: 50.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -2903.805725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2903.805725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2948.473931 (E_RNA) where: Base-Base interactions energy: -2069.155 where: short stacking energy: -896.492 Base-Backbone interact. energy: -1.411 local terms energy: -877.908494 where: bonds (distance) C4'-P energy: -153.784 bonds (distance) P-C4' energy: -140.292 flat angles C4'-P-C4' energy: -178.853 flat angles P-C4'-P energy: -138.322 tors. eta vs tors. theta energy: -266.658 Dist. restrs. and SS energy: 44.668 (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: 5 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -2757.191772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2757.191772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2805.058099 (E_RNA) where: Base-Base interactions energy: -1948.236 where: short stacking energy: -812.361 Base-Backbone interact. energy: -1.412 local terms energy: -855.409723 where: bonds (distance) C4'-P energy: -155.122 bonds (distance) P-C4' energy: -148.425 flat angles C4'-P-C4' energy: -181.279 flat angles P-C4'-P energy: -117.899 tors. eta vs tors. theta energy: -252.685 Dist. restrs. and SS energy: 47.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -2699.641179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2699.641179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2747.394967 (E_RNA) where: Base-Base interactions energy: -1898.617 where: short stacking energy: -796.883 Base-Backbone interact. energy: -1.625 local terms energy: -847.152574 where: bonds (distance) C4'-P energy: -148.735 bonds (distance) P-C4' energy: -168.393 flat angles C4'-P-C4' energy: -175.031 flat angles P-C4'-P energy: -110.669 tors. eta vs tors. theta energy: -244.325 Dist. restrs. and SS energy: 47.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -2596.558839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2596.558839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2647.203349 (E_RNA) where: Base-Base interactions energy: -1824.353 where: short stacking energy: -753.534 Base-Backbone interact. energy: -4.042 local terms energy: -818.807745 where: bonds (distance) C4'-P energy: -151.780 bonds (distance) P-C4' energy: -150.830 flat angles C4'-P-C4' energy: -163.533 flat angles P-C4'-P energy: -118.083 tors. eta vs tors. theta energy: -234.582 Dist. restrs. and SS energy: 50.645 (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: 6 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -2569.951525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2569.951525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2618.786195 (E_RNA) where: Base-Base interactions energy: -1833.898 where: short stacking energy: -758.551 Base-Backbone interact. energy: -3.070 local terms energy: -781.818195 where: bonds (distance) C4'-P energy: -142.210 bonds (distance) P-C4' energy: -145.144 flat angles C4'-P-C4' energy: -159.075 flat angles P-C4'-P energy: -110.086 tors. eta vs tors. theta energy: -225.303 Dist. restrs. and SS energy: 48.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -2381.140586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2381.140586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2444.210449 (E_RNA) where: Base-Base interactions energy: -1672.539 where: short stacking energy: -692.044 Base-Backbone interact. energy: -2.811 local terms energy: -768.860488 where: bonds (distance) C4'-P energy: -129.387 bonds (distance) P-C4' energy: -142.039 flat angles C4'-P-C4' energy: -176.865 flat angles P-C4'-P energy: -109.432 tors. eta vs tors. theta energy: -211.137 Dist. restrs. and SS energy: 63.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -2126.599307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.599307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.458970 (E_RNA) where: Base-Base interactions energy: -1496.935 where: short stacking energy: -601.078 Base-Backbone interact. energy: 5.991 local terms energy: -691.514886 where: bonds (distance) C4'-P energy: -146.275 bonds (distance) P-C4' energy: -123.749 flat angles C4'-P-C4' energy: -146.352 flat angles P-C4'-P energy: -93.832 tors. eta vs tors. theta energy: -181.307 Dist. restrs. and SS energy: 55.860 (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: 2 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -2049.297608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.297608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.587314 (E_RNA) where: Base-Base interactions energy: -1468.217 where: short stacking energy: -611.560 Base-Backbone interact. energy: -3.649 local terms energy: -629.721704 where: bonds (distance) C4'-P energy: -107.934 bonds (distance) P-C4' energy: -117.596 flat angles C4'-P-C4' energy: -140.996 flat angles P-C4'-P energy: -91.412 tors. eta vs tors. theta energy: -171.784 Dist. restrs. and SS energy: 52.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -2020.683025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.683025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.062656 (E_RNA) where: Base-Base interactions energy: -1383.547 where: short stacking energy: -556.467 Base-Backbone interact. energy: 3.440 local terms energy: -691.955699 where: bonds (distance) C4'-P energy: -135.316 bonds (distance) P-C4' energy: -133.514 flat angles C4'-P-C4' energy: -157.762 flat angles P-C4'-P energy: -88.509 tors. eta vs tors. theta energy: -176.855 Dist. restrs. and SS energy: 51.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -2977.969988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2977.969988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3022.151271 (E_RNA) where: Base-Base interactions energy: -2079.925 where: short stacking energy: -892.244 Base-Backbone interact. energy: -1.057 local terms energy: -941.169130 where: bonds (distance) C4'-P energy: -150.668 bonds (distance) P-C4' energy: -175.254 flat angles C4'-P-C4' energy: -195.938 flat angles P-C4'-P energy: -143.789 tors. eta vs tors. theta energy: -275.519 Dist. restrs. and SS energy: 44.181 (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: 3 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -2951.585732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2951.585732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3003.544090 (E_RNA) where: Base-Base interactions energy: -2082.445 where: short stacking energy: -860.743 Base-Backbone interact. energy: -3.476 local terms energy: -917.623350 where: bonds (distance) C4'-P energy: -163.690 bonds (distance) P-C4' energy: -145.792 flat angles C4'-P-C4' energy: -190.041 flat angles P-C4'-P energy: -145.229 tors. eta vs tors. theta energy: -272.872 Dist. restrs. and SS energy: 51.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -2810.990617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2810.990617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2854.616762 (E_RNA) where: Base-Base interactions energy: -2009.563 where: short stacking energy: -865.788 Base-Backbone interact. energy: -3.680 local terms energy: -841.372876 where: bonds (distance) C4'-P energy: -144.650 bonds (distance) P-C4' energy: -141.519 flat angles C4'-P-C4' energy: -187.053 flat angles P-C4'-P energy: -110.852 tors. eta vs tors. theta energy: -257.300 Dist. restrs. and SS energy: 43.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -2708.898775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2708.898775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2759.626445 (E_RNA) where: Base-Base interactions energy: -1911.882 where: short stacking energy: -815.156 Base-Backbone interact. energy: -2.166 local terms energy: -845.578051 where: bonds (distance) C4'-P energy: -153.349 bonds (distance) P-C4' energy: -156.515 flat angles C4'-P-C4' energy: -174.083 flat angles P-C4'-P energy: -107.776 tors. eta vs tors. theta energy: -253.856 Dist. restrs. and SS energy: 50.728 (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: 366 Temperature: 1.100000 Total energy: -2619.737297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2619.737297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2664.148312 (E_RNA) where: Base-Base interactions energy: -1823.395 where: short stacking energy: -774.429 Base-Backbone interact. energy: 0.434 local terms energy: -841.187072 where: bonds (distance) C4'-P energy: -155.308 bonds (distance) P-C4' energy: -128.045 flat angles C4'-P-C4' energy: -178.060 flat angles P-C4'-P energy: -123.763 tors. eta vs tors. theta energy: -256.011 Dist. restrs. and SS energy: 44.411 (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: 6 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -2552.048685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2552.048685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2604.292644 (E_RNA) where: Base-Base interactions energy: -1818.289 where: short stacking energy: -759.671 Base-Backbone interact. energy: -2.614 local terms energy: -783.389455 where: bonds (distance) C4'-P energy: -131.564 bonds (distance) P-C4' energy: -137.021 flat angles C4'-P-C4' energy: -179.418 flat angles P-C4'-P energy: -102.582 tors. eta vs tors. theta energy: -232.804 Dist. restrs. and SS energy: 52.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -2351.584440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2351.584440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2404.828983 (E_RNA) where: Base-Base interactions energy: -1690.413 where: short stacking energy: -681.626 Base-Backbone interact. energy: -1.354 local terms energy: -713.061891 where: bonds (distance) C4'-P energy: -123.639 bonds (distance) P-C4' energy: -140.987 flat angles C4'-P-C4' energy: -137.931 flat angles P-C4'-P energy: -104.453 tors. eta vs tors. theta energy: -206.052 Dist. restrs. and SS energy: 53.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -2150.921002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.921002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.975780 (E_RNA) where: Base-Base interactions energy: -1498.563 where: short stacking energy: -642.623 Base-Backbone interact. energy: -3.919 local terms energy: -698.493707 where: bonds (distance) C4'-P energy: -148.367 bonds (distance) P-C4' energy: -107.773 flat angles C4'-P-C4' energy: -161.955 flat angles P-C4'-P energy: -89.647 tors. eta vs tors. theta energy: -190.751 Dist. restrs. and SS energy: 50.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -2067.242845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.242845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.296635 (E_RNA) where: Base-Base interactions energy: -1432.438 where: short stacking energy: -597.134 Base-Backbone interact. energy: 2.479 local terms energy: -687.337828 where: bonds (distance) C4'-P energy: -143.142 bonds (distance) P-C4' energy: -120.276 flat angles C4'-P-C4' energy: -136.068 flat angles P-C4'-P energy: -97.198 tors. eta vs tors. theta energy: -190.653 Dist. restrs. and SS energy: 50.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -1922.782851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.782851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.571339 (E_RNA) where: Base-Base interactions energy: -1317.462 where: short stacking energy: -558.697 Base-Backbone interact. energy: -0.250 local terms energy: -670.860078 where: bonds (distance) C4'-P energy: -135.651 bonds (distance) P-C4' energy: -138.442 flat angles C4'-P-C4' energy: -136.866 flat angles P-C4'-P energy: -88.591 tors. eta vs tors. theta energy: -171.310 Dist. restrs. and SS energy: 65.788 (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: 367 Temperature: 0.900000 Total energy: -2965.699417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2965.699417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3009.729763 (E_RNA) where: Base-Base interactions energy: -2087.907 where: short stacking energy: -891.988 Base-Backbone interact. energy: -3.091 local terms energy: -918.731362 where: bonds (distance) C4'-P energy: -157.216 bonds (distance) P-C4' energy: -152.715 flat angles C4'-P-C4' energy: -196.934 flat angles P-C4'-P energy: -131.244 tors. eta vs tors. theta energy: -280.622 Dist. restrs. and SS energy: 44.030 (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: 3 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -2941.530722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2941.530722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2991.279800 (E_RNA) where: Base-Base interactions energy: -2071.314 where: short stacking energy: -861.622 Base-Backbone interact. energy: -3.377 local terms energy: -916.588570 where: bonds (distance) C4'-P energy: -170.920 bonds (distance) P-C4' energy: -157.313 flat angles C4'-P-C4' energy: -191.866 flat angles P-C4'-P energy: -121.420 tors. eta vs tors. theta energy: -275.069 Dist. restrs. and SS energy: 49.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -2727.772966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2727.772966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2778.897869 (E_RNA) where: Base-Base interactions energy: -1936.729 where: short stacking energy: -833.109 Base-Backbone interact. energy: -5.994 local terms energy: -836.174652 where: bonds (distance) C4'-P energy: -136.774 bonds (distance) P-C4' energy: -157.824 flat angles C4'-P-C4' energy: -177.067 flat angles P-C4'-P energy: -118.511 tors. eta vs tors. theta energy: -246.000 Dist. restrs. and SS energy: 51.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -2686.161498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2686.161498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2729.403566 (E_RNA) where: Base-Base interactions energy: -1893.392 where: short stacking energy: -790.602 Base-Backbone interact. energy: -2.251 local terms energy: -833.760704 where: bonds (distance) C4'-P energy: -142.178 bonds (distance) P-C4' energy: -139.237 flat angles C4'-P-C4' energy: -178.550 flat angles P-C4'-P energy: -122.862 tors. eta vs tors. theta energy: -250.934 Dist. restrs. and SS energy: 43.242 (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: 8 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -2659.510104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2659.510104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2713.470395 (E_RNA) where: Base-Base interactions energy: -1879.096 where: short stacking energy: -795.792 Base-Backbone interact. energy: -2.059 local terms energy: -832.315720 where: bonds (distance) C4'-P energy: -138.958 bonds (distance) P-C4' energy: -156.723 flat angles C4'-P-C4' energy: -173.277 flat angles P-C4'-P energy: -100.664 tors. eta vs tors. theta energy: -262.694 Dist. restrs. and SS energy: 53.960 (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: 6 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -2569.362807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2569.362807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2619.891971 (E_RNA) where: Base-Base interactions energy: -1844.446 where: short stacking energy: -782.905 Base-Backbone interact. energy: 1.865 local terms energy: -777.311464 where: bonds (distance) C4'-P energy: -132.867 bonds (distance) P-C4' energy: -128.888 flat angles C4'-P-C4' energy: -166.665 flat angles P-C4'-P energy: -106.733 tors. eta vs tors. theta energy: -242.159 Dist. restrs. and SS energy: 50.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -2346.647486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2346.647486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2407.663877 (E_RNA) where: Base-Base interactions energy: -1700.050 where: short stacking energy: -702.266 Base-Backbone interact. energy: -3.309 local terms energy: -704.304556 where: bonds (distance) C4'-P energy: -137.046 bonds (distance) P-C4' energy: -131.261 flat angles C4'-P-C4' energy: -152.344 flat angles P-C4'-P energy: -88.617 tors. eta vs tors. theta energy: -195.037 Dist. restrs. and SS energy: 61.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -2190.183966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.183966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.948073 (E_RNA) where: Base-Base interactions energy: -1517.848 where: short stacking energy: -642.390 Base-Backbone interact. energy: 0.745 local terms energy: -718.844395 where: bonds (distance) C4'-P energy: -142.891 bonds (distance) P-C4' energy: -150.219 flat angles C4'-P-C4' energy: -130.705 flat angles P-C4'-P energy: -97.280 tors. eta vs tors. theta energy: -197.750 Dist. restrs. and SS energy: 45.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -2113.212894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.212894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.158825 (E_RNA) where: Base-Base interactions energy: -1480.039 where: short stacking energy: -609.096 Base-Backbone interact. energy: -0.592 local terms energy: -681.527149 where: bonds (distance) C4'-P energy: -123.659 bonds (distance) P-C4' energy: -118.320 flat angles C4'-P-C4' energy: -148.266 flat angles P-C4'-P energy: -107.137 tors. eta vs tors. theta energy: -184.145 Dist. restrs. and SS energy: 48.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -1904.067648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.067648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.650135 (E_RNA) where: Base-Base interactions energy: -1365.487 where: short stacking energy: -570.171 Base-Backbone interact. energy: 3.852 local terms energy: -604.015584 where: bonds (distance) C4'-P energy: -108.151 bonds (distance) P-C4' energy: -110.735 flat angles C4'-P-C4' energy: -135.477 flat angles P-C4'-P energy: -73.082 tors. eta vs tors. theta energy: -176.571 Dist. restrs. and SS energy: 61.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -2960.846938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2960.846938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3004.754910 (E_RNA) where: Base-Base interactions energy: -2104.883 where: short stacking energy: -877.101 Base-Backbone interact. energy: -0.756 local terms energy: -899.116281 where: bonds (distance) C4'-P energy: -154.851 bonds (distance) P-C4' energy: -146.781 flat angles C4'-P-C4' energy: -190.939 flat angles P-C4'-P energy: -140.243 tors. eta vs tors. theta energy: -266.303 Dist. restrs. and SS energy: 43.908 (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: 3 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -2972.625025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2972.625025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3019.751819 (E_RNA) where: Base-Base interactions energy: -2113.314 where: short stacking energy: -863.220 Base-Backbone interact. energy: -0.331 local terms energy: -906.107538 where: bonds (distance) C4'-P energy: -164.297 bonds (distance) P-C4' energy: -143.004 flat angles C4'-P-C4' energy: -181.920 flat angles P-C4'-P energy: -138.805 tors. eta vs tors. theta energy: -278.081 Dist. restrs. and SS energy: 47.127 (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: 5 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -2744.196735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2744.196735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2790.789085 (E_RNA) where: Base-Base interactions energy: -1909.888 where: short stacking energy: -816.362 Base-Backbone interact. energy: -3.349 local terms energy: -877.552945 where: bonds (distance) C4'-P energy: -157.735 bonds (distance) P-C4' energy: -164.161 flat angles C4'-P-C4' energy: -179.524 flat angles P-C4'-P energy: -123.432 tors. eta vs tors. theta energy: -252.700 Dist. restrs. and SS energy: 46.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -2685.386725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2685.386725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2733.401447 (E_RNA) where: Base-Base interactions energy: -1890.685 where: short stacking energy: -800.638 Base-Backbone interact. energy: -1.518 local terms energy: -841.198606 where: bonds (distance) C4'-P energy: -143.836 bonds (distance) P-C4' energy: -145.737 flat angles C4'-P-C4' energy: -180.534 flat angles P-C4'-P energy: -114.410 tors. eta vs tors. theta energy: -256.682 Dist. restrs. and SS energy: 48.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -2636.677971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2636.677971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2687.920593 (E_RNA) where: Base-Base interactions energy: -1856.819 where: short stacking energy: -762.969 Base-Backbone interact. energy: -0.513 local terms energy: -830.588177 where: bonds (distance) C4'-P energy: -157.749 bonds (distance) P-C4' energy: -146.161 flat angles C4'-P-C4' energy: -174.656 flat angles P-C4'-P energy: -103.444 tors. eta vs tors. theta energy: -248.578 Dist. restrs. and SS energy: 51.243 (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: 6 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -2542.194570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2542.194570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2591.397175 (E_RNA) where: Base-Base interactions energy: -1819.514 where: short stacking energy: -757.674 Base-Backbone interact. energy: -1.488 local terms energy: -770.395037 where: bonds (distance) C4'-P energy: -153.773 bonds (distance) P-C4' energy: -125.014 flat angles C4'-P-C4' energy: -163.441 flat angles P-C4'-P energy: -103.821 tors. eta vs tors. theta energy: -224.347 Dist. restrs. and SS energy: 49.203 (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: 4 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -2299.586674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.586674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2351.269126 (E_RNA) where: Base-Base interactions energy: -1658.468 where: short stacking energy: -697.786 Base-Backbone interact. energy: -2.238 local terms energy: -690.563074 where: bonds (distance) C4'-P energy: -118.299 bonds (distance) P-C4' energy: -124.354 flat angles C4'-P-C4' energy: -155.198 flat angles P-C4'-P energy: -80.861 tors. eta vs tors. theta energy: -211.851 Dist. restrs. and SS energy: 51.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -2182.340537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.340537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.467327 (E_RNA) where: Base-Base interactions energy: -1534.055 where: short stacking energy: -638.549 Base-Backbone interact. energy: 2.689 local terms energy: -706.101560 where: bonds (distance) C4'-P energy: -107.446 bonds (distance) P-C4' energy: -140.988 flat angles C4'-P-C4' energy: -164.214 flat angles P-C4'-P energy: -105.535 tors. eta vs tors. theta energy: -187.918 Dist. restrs. and SS energy: 55.127 (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: 368 Temperature: 1.300000 Total energy: -2089.372887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.372887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.532357 (E_RNA) where: Base-Base interactions energy: -1476.732 where: short stacking energy: -595.448 Base-Backbone interact. energy: -2.352 local terms energy: -660.448970 where: bonds (distance) C4'-P energy: -133.070 bonds (distance) P-C4' energy: -132.492 flat angles C4'-P-C4' energy: -132.807 flat angles P-C4'-P energy: -89.779 tors. eta vs tors. theta energy: -172.301 Dist. restrs. and SS energy: 50.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -1858.810286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.810286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.051685 (E_RNA) where: Base-Base interactions energy: -1336.722 where: short stacking energy: -537.626 Base-Backbone interact. energy: -0.584 local terms energy: -573.744967 where: bonds (distance) C4'-P energy: -101.553 bonds (distance) P-C4' energy: -91.908 flat angles C4'-P-C4' energy: -150.742 flat angles P-C4'-P energy: -81.308 tors. eta vs tors. theta energy: -148.233 Dist. restrs. and SS energy: 52.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -2951.517508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2951.517508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2992.909523 (E_RNA) where: Base-Base interactions energy: -2053.996 where: short stacking energy: -880.492 Base-Backbone interact. energy: -1.474 local terms energy: -937.438658 where: bonds (distance) C4'-P energy: -169.785 bonds (distance) P-C4' energy: -162.196 flat angles C4'-P-C4' energy: -195.393 flat angles P-C4'-P energy: -130.978 tors. eta vs tors. theta energy: -279.087 Dist. restrs. and SS energy: 41.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -2952.434200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2952.434200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2998.508640 (E_RNA) where: Base-Base interactions energy: -2089.064 where: short stacking energy: -845.756 Base-Backbone interact. energy: -5.064 local terms energy: -904.379978 where: bonds (distance) C4'-P energy: -152.595 bonds (distance) P-C4' energy: -159.836 flat angles C4'-P-C4' energy: -188.946 flat angles P-C4'-P energy: -132.554 tors. eta vs tors. theta energy: -270.449 Dist. restrs. and SS energy: 46.074 (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: 369 Temperature: 1.000000 Total energy: -2787.269404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2787.269404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2832.636676 (E_RNA) where: Base-Base interactions energy: -1973.095 where: short stacking energy: -836.050 Base-Backbone interact. energy: -3.221 local terms energy: -856.321023 where: bonds (distance) C4'-P energy: -145.501 bonds (distance) P-C4' energy: -147.215 flat angles C4'-P-C4' energy: -185.569 flat angles P-C4'-P energy: -118.445 tors. eta vs tors. theta energy: -259.590 Dist. restrs. and SS energy: 45.367 (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: 8 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -2672.433584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2672.433584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2719.083819 (E_RNA) where: Base-Base interactions energy: -1895.041 where: short stacking energy: -802.196 Base-Backbone interact. energy: -1.495 local terms energy: -822.548161 where: bonds (distance) C4'-P energy: -136.486 bonds (distance) P-C4' energy: -145.778 flat angles C4'-P-C4' energy: -177.285 flat angles P-C4'-P energy: -114.339 tors. eta vs tors. theta energy: -248.660 Dist. restrs. and SS energy: 46.650 (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: 7 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -2612.667920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2612.667920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2663.891326 (E_RNA) where: Base-Base interactions energy: -1826.436 where: short stacking energy: -769.637 Base-Backbone interact. energy: -2.738 local terms energy: -834.718047 where: bonds (distance) C4'-P energy: -159.357 bonds (distance) P-C4' energy: -145.712 flat angles C4'-P-C4' energy: -180.923 flat angles P-C4'-P energy: -112.381 tors. eta vs tors. theta energy: -236.346 Dist. restrs. and SS energy: 51.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -2579.290434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2579.290434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2631.563185 (E_RNA) where: Base-Base interactions energy: -1832.980 where: short stacking energy: -783.995 Base-Backbone interact. energy: 4.043 local terms energy: -802.625378 where: bonds (distance) C4'-P energy: -137.153 bonds (distance) P-C4' energy: -137.029 flat angles C4'-P-C4' energy: -156.463 flat angles P-C4'-P energy: -130.863 tors. eta vs tors. theta energy: -241.118 Dist. restrs. and SS energy: 52.273 (S_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: 369 Temperature: 1.200000 Total energy: -2384.677623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2384.677623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2436.250525 (E_RNA) where: Base-Base interactions energy: -1702.991 where: short stacking energy: -709.902 Base-Backbone interact. energy: -1.921 local terms energy: -731.339077 where: bonds (distance) C4'-P energy: -126.648 bonds (distance) P-C4' energy: -144.441 flat angles C4'-P-C4' energy: -147.474 flat angles P-C4'-P energy: -101.886 tors. eta vs tors. theta energy: -210.890 Dist. restrs. and SS energy: 51.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -2218.592543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.592543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.109818 (E_RNA) where: Base-Base interactions energy: -1564.336 where: short stacking energy: -651.511 Base-Backbone interact. energy: 0.835 local terms energy: -706.608796 where: bonds (distance) C4'-P energy: -144.629 bonds (distance) P-C4' energy: -119.158 flat angles C4'-P-C4' energy: -143.312 flat angles P-C4'-P energy: -103.458 tors. eta vs tors. theta energy: -196.053 Dist. restrs. and SS energy: 51.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -2130.971493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.971493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.186493 (E_RNA) where: Base-Base interactions energy: -1509.356 where: short stacking energy: -642.904 Base-Backbone interact. energy: 3.766 local terms energy: -680.596086 where: bonds (distance) C4'-P energy: -135.810 bonds (distance) P-C4' energy: -115.634 flat angles C4'-P-C4' energy: -144.780 flat angles P-C4'-P energy: -102.787 tors. eta vs tors. theta energy: -181.586 Dist. restrs. and SS energy: 55.215 (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: 9 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -1883.157686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.157686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.464008 (E_RNA) where: Base-Base interactions energy: -1314.906 where: short stacking energy: -558.401 Base-Backbone interact. energy: 2.940 local terms energy: -625.497292 where: bonds (distance) C4'-P energy: -119.815 bonds (distance) P-C4' energy: -101.761 flat angles C4'-P-C4' energy: -146.098 flat angles P-C4'-P energy: -83.690 tors. eta vs tors. theta energy: -174.134 Dist. restrs. and SS energy: 54.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -2957.445200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2957.445200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3001.749847 (E_RNA) where: Base-Base interactions energy: -2080.437 where: short stacking energy: -901.106 Base-Backbone interact. energy: 0.014 local terms energy: -921.326655 where: bonds (distance) C4'-P energy: -157.844 bonds (distance) P-C4' energy: -159.496 flat angles C4'-P-C4' energy: -192.160 flat angles P-C4'-P energy: -128.842 tors. eta vs tors. theta energy: -282.985 Dist. restrs. and SS energy: 44.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -2977.478698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2977.478698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3021.667234 (E_RNA) where: Base-Base interactions energy: -2141.173 where: short stacking energy: -886.649 Base-Backbone interact. energy: -4.228 local terms energy: -876.266985 where: bonds (distance) C4'-P energy: -135.059 bonds (distance) P-C4' energy: -168.254 flat angles C4'-P-C4' energy: -178.061 flat angles P-C4'-P energy: -127.325 tors. eta vs tors. theta energy: -267.568 Dist. restrs. and SS energy: 44.189 (S_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: 370 Temperature: 1.000000 Total energy: -2770.177725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2770.177725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2818.668929 (E_RNA) where: Base-Base interactions energy: -1970.692 where: short stacking energy: -864.165 Base-Backbone interact. energy: 1.416 local terms energy: -849.393459 where: bonds (distance) C4'-P energy: -143.600 bonds (distance) P-C4' energy: -146.949 flat angles C4'-P-C4' energy: -179.292 flat angles P-C4'-P energy: -114.968 tors. eta vs tors. theta energy: -264.585 Dist. restrs. and SS energy: 48.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -2674.721003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2674.721003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2720.545772 (E_RNA) where: Base-Base interactions energy: -1884.791 where: short stacking energy: -812.842 Base-Backbone interact. energy: -2.804 local terms energy: -832.950449 where: bonds (distance) C4'-P energy: -133.144 bonds (distance) P-C4' energy: -143.435 flat angles C4'-P-C4' energy: -177.760 flat angles P-C4'-P energy: -127.619 tors. eta vs tors. theta energy: -250.993 Dist. restrs. and SS energy: 45.825 (S_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: -2622.024512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2622.024512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2670.887152 (E_RNA) where: Base-Base interactions energy: -1869.056 where: short stacking energy: -769.980 Base-Backbone interact. energy: -1.533 local terms energy: -800.297463 where: bonds (distance) C4'-P energy: -135.236 bonds (distance) P-C4' energy: -150.465 flat angles C4'-P-C4' energy: -178.484 flat angles P-C4'-P energy: -114.099 tors. eta vs tors. theta energy: -222.013 Dist. restrs. and SS energy: 48.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -2554.828261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2554.828261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2598.685337 (E_RNA) where: Base-Base interactions energy: -1820.537 where: short stacking energy: -808.522 Base-Backbone interact. energy: 2.045 local terms energy: -780.192995 where: bonds (distance) C4'-P energy: -94.912 bonds (distance) P-C4' energy: -147.322 flat angles C4'-P-C4' energy: -175.988 flat angles P-C4'-P energy: -104.439 tors. eta vs tors. theta energy: -257.533 Dist. restrs. and SS energy: 43.857 (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: 4 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -2335.622038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.622038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2390.851707 (E_RNA) where: Base-Base interactions energy: -1668.861 where: short stacking energy: -678.111 Base-Backbone interact. energy: -2.615 local terms energy: -719.375537 where: bonds (distance) C4'-P energy: -115.584 bonds (distance) P-C4' energy: -145.464 flat angles C4'-P-C4' energy: -161.647 flat angles P-C4'-P energy: -93.715 tors. eta vs tors. theta energy: -202.966 Dist. restrs. and SS energy: 55.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -2247.208895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.208895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.327449 (E_RNA) where: Base-Base interactions energy: -1568.106 where: short stacking energy: -647.645 Base-Backbone interact. energy: -5.894 local terms energy: -717.326578 where: bonds (distance) C4'-P energy: -115.263 bonds (distance) P-C4' energy: -138.741 flat angles C4'-P-C4' energy: -155.641 flat angles P-C4'-P energy: -114.614 tors. eta vs tors. theta energy: -193.068 Dist. restrs. and SS energy: 44.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -2089.141610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.141610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.008562 (E_RNA) where: Base-Base interactions energy: -1449.639 where: short stacking energy: -631.228 Base-Backbone interact. energy: -2.004 local terms energy: -689.365546 where: bonds (distance) C4'-P energy: -130.658 bonds (distance) P-C4' energy: -139.534 flat angles C4'-P-C4' energy: -150.837 flat angles P-C4'-P energy: -91.229 tors. eta vs tors. theta energy: -177.107 Dist. restrs. and SS energy: 51.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -1844.217606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.217606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.524467 (E_RNA) where: Base-Base interactions energy: -1304.192 where: short stacking energy: -566.528 Base-Backbone interact. energy: -0.710 local terms energy: -602.622305 where: bonds (distance) C4'-P energy: -110.185 bonds (distance) P-C4' energy: -101.550 flat angles C4'-P-C4' energy: -147.299 flat angles P-C4'-P energy: -89.799 tors. eta vs tors. theta energy: -153.790 Dist. restrs. and SS energy: 63.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -2959.687038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2959.687038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2998.154576 (E_RNA) where: Base-Base interactions energy: -2077.313 where: short stacking energy: -885.391 Base-Backbone interact. energy: -1.282 local terms energy: -919.559208 where: bonds (distance) C4'-P energy: -165.964 bonds (distance) P-C4' energy: -159.320 flat angles C4'-P-C4' energy: -184.978 flat angles P-C4'-P energy: -131.096 tors. eta vs tors. theta energy: -278.201 Dist. restrs. and SS energy: 38.468 (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: 3 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -2959.524249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2959.524249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3007.459240 (E_RNA) where: Base-Base interactions energy: -2117.075 where: short stacking energy: -876.413 Base-Backbone interact. energy: -3.390 local terms energy: -886.993785 where: bonds (distance) C4'-P energy: -162.158 bonds (distance) P-C4' energy: -148.843 flat angles C4'-P-C4' energy: -185.250 flat angles P-C4'-P energy: -124.528 tors. eta vs tors. theta energy: -266.214 Dist. restrs. and SS energy: 47.935 (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: 371 Temperature: 1.000000 Total energy: -2798.174493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2798.174493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2844.391242 (E_RNA) where: Base-Base interactions energy: -1932.744 where: short stacking energy: -835.335 Base-Backbone interact. energy: -3.886 local terms energy: -907.760598 where: bonds (distance) C4'-P energy: -150.871 bonds (distance) P-C4' energy: -158.959 flat angles C4'-P-C4' energy: -191.351 flat angles P-C4'-P energy: -141.174 tors. eta vs tors. theta energy: -265.405 Dist. restrs. and SS energy: 46.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -2683.455259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2683.455259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2728.773318 (E_RNA) where: Base-Base interactions energy: -1872.087 where: short stacking energy: -809.770 Base-Backbone interact. energy: 1.599 local terms energy: -858.284608 where: bonds (distance) C4'-P energy: -154.864 bonds (distance) P-C4' energy: -153.990 flat angles C4'-P-C4' energy: -175.192 flat angles P-C4'-P energy: -117.431 tors. eta vs tors. theta energy: -256.808 Dist. restrs. and SS energy: 45.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -2609.599484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2609.599484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2661.855559 (E_RNA) where: Base-Base interactions energy: -1841.705 where: short stacking energy: -760.705 Base-Backbone interact. energy: 0.465 local terms energy: -820.615267 where: bonds (distance) C4'-P energy: -137.937 bonds (distance) P-C4' energy: -139.992 flat angles C4'-P-C4' energy: -164.020 flat angles P-C4'-P energy: -133.079 tors. eta vs tors. theta energy: -245.587 Dist. restrs. and SS energy: 52.256 (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: 7 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -2568.496220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2568.496220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2613.522870 (E_RNA) where: Base-Base interactions energy: -1847.710 where: short stacking energy: -765.140 Base-Backbone interact. energy: 0.630 local terms energy: -766.442328 where: bonds (distance) C4'-P energy: -116.684 bonds (distance) P-C4' energy: -134.280 flat angles C4'-P-C4' energy: -172.355 flat angles P-C4'-P energy: -117.149 tors. eta vs tors. theta energy: -225.974 Dist. restrs. and SS energy: 45.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -2324.211776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2324.211776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2376.442730 (E_RNA) where: Base-Base interactions energy: -1579.801 where: short stacking energy: -654.490 Base-Backbone interact. energy: -2.997 local terms energy: -793.644672 where: bonds (distance) C4'-P energy: -144.219 bonds (distance) P-C4' energy: -158.156 flat angles C4'-P-C4' energy: -167.706 flat angles P-C4'-P energy: -126.641 tors. eta vs tors. theta energy: -196.922 Dist. restrs. and SS energy: 52.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -2274.569523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2274.569523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.987937 (E_RNA) where: Base-Base interactions energy: -1608.216 where: short stacking energy: -694.354 Base-Backbone interact. energy: -3.699 local terms energy: -705.072992 where: bonds (distance) C4'-P energy: -110.501 bonds (distance) P-C4' energy: -118.010 flat angles C4'-P-C4' energy: -160.288 flat angles P-C4'-P energy: -108.455 tors. eta vs tors. theta energy: -207.819 Dist. restrs. and SS energy: 42.418 (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: 371 Temperature: 1.300000 Total energy: -2045.116230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.116230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.473200 (E_RNA) where: Base-Base interactions energy: -1473.575 where: short stacking energy: -622.852 Base-Backbone interact. energy: 3.249 local terms energy: -641.147307 where: bonds (distance) C4'-P energy: -116.126 bonds (distance) P-C4' energy: -130.607 flat angles C4'-P-C4' energy: -144.075 flat angles P-C4'-P energy: -88.583 tors. eta vs tors. theta energy: -161.757 Dist. restrs. and SS energy: 66.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -1880.266578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.266578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.884314 (E_RNA) where: Base-Base interactions energy: -1339.107 where: short stacking energy: -552.434 Base-Backbone interact. energy: -3.346 local terms energy: -604.431328 where: bonds (distance) C4'-P energy: -114.495 bonds (distance) P-C4' energy: -123.654 flat angles C4'-P-C4' energy: -143.102 flat angles P-C4'-P energy: -78.315 tors. eta vs tors. theta energy: -144.866 Dist. restrs. and SS energy: 66.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -2965.549610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2965.549610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3008.516945 (E_RNA) where: Base-Base interactions energy: -2093.847 where: short stacking energy: -874.715 Base-Backbone interact. energy: -1.241 local terms energy: -913.428774 where: bonds (distance) C4'-P energy: -143.583 bonds (distance) P-C4' energy: -163.354 flat angles C4'-P-C4' energy: -195.718 flat angles P-C4'-P energy: -131.556 tors. eta vs tors. theta energy: -279.218 Dist. restrs. and SS energy: 42.967 (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: 372 Temperature: 0.950000 Total energy: -2963.157868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2963.157868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3008.284254 (E_RNA) where: Base-Base interactions energy: -2117.848 where: short stacking energy: -876.450 Base-Backbone interact. energy: -5.364 local terms energy: -885.071464 where: bonds (distance) C4'-P energy: -147.128 bonds (distance) P-C4' energy: -159.244 flat angles C4'-P-C4' energy: -187.385 flat angles P-C4'-P energy: -120.661 tors. eta vs tors. theta energy: -270.653 Dist. restrs. and SS energy: 45.126 (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: 5 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -2773.564174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2773.564174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2820.961179 (E_RNA) where: Base-Base interactions energy: -1949.789 where: short stacking energy: -841.160 Base-Backbone interact. energy: 3.729 local terms energy: -874.900745 where: bonds (distance) C4'-P energy: -145.705 bonds (distance) P-C4' energy: -169.674 flat angles C4'-P-C4' energy: -183.356 flat angles P-C4'-P energy: -117.434 tors. eta vs tors. theta energy: -258.732 Dist. restrs. and SS energy: 47.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -2669.282180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2669.282180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2711.729217 (E_RNA) where: Base-Base interactions energy: -1886.158 where: short stacking energy: -796.512 Base-Backbone interact. energy: -4.129 local terms energy: -821.442149 where: bonds (distance) C4'-P energy: -150.426 bonds (distance) P-C4' energy: -134.550 flat angles C4'-P-C4' energy: -167.136 flat angles P-C4'-P energy: -120.430 tors. eta vs tors. theta energy: -248.900 Dist. restrs. and SS energy: 42.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -2612.284399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2612.284399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2655.440600 (E_RNA) where: Base-Base interactions energy: -1870.229 where: short stacking energy: -771.115 Base-Backbone interact. energy: -1.103 local terms energy: -784.107975 where: bonds (distance) C4'-P energy: -132.517 bonds (distance) P-C4' energy: -140.169 flat angles C4'-P-C4' energy: -176.464 flat angles P-C4'-P energy: -110.219 tors. eta vs tors. theta energy: -224.738 Dist. restrs. and SS energy: 43.156 (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: 7 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -2575.166639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2575.166639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2617.395016 (E_RNA) where: Base-Base interactions energy: -1837.151 where: short stacking energy: -779.752 Base-Backbone interact. energy: -1.556 local terms energy: -778.687423 where: bonds (distance) C4'-P energy: -123.715 bonds (distance) P-C4' energy: -148.875 flat angles C4'-P-C4' energy: -165.223 flat angles P-C4'-P energy: -99.717 tors. eta vs tors. theta energy: -241.157 Dist. restrs. and SS energy: 42.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -2328.289213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2328.289213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2386.425653 (E_RNA) where: Base-Base interactions energy: -1672.389 where: short stacking energy: -672.249 Base-Backbone interact. energy: -2.118 local terms energy: -711.918536 where: bonds (distance) C4'-P energy: -130.426 bonds (distance) P-C4' energy: -121.885 flat angles C4'-P-C4' energy: -154.794 flat angles P-C4'-P energy: -98.502 tors. eta vs tors. theta energy: -206.312 Dist. restrs. and SS energy: 58.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -2270.407372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.407372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2318.832005 (E_RNA) where: Base-Base interactions energy: -1606.166 where: short stacking energy: -677.539 Base-Backbone interact. energy: -0.468 local terms energy: -712.197889 where: bonds (distance) C4'-P energy: -135.192 bonds (distance) P-C4' energy: -115.268 flat angles C4'-P-C4' energy: -148.376 flat angles P-C4'-P energy: -97.480 tors. eta vs tors. theta energy: -215.883 Dist. restrs. and SS energy: 48.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -2041.189452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.189452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.212193 (E_RNA) where: Base-Base interactions energy: -1446.419 where: short stacking energy: -609.126 Base-Backbone interact. energy: 0.293 local terms energy: -655.085784 where: bonds (distance) C4'-P energy: -116.764 bonds (distance) P-C4' energy: -120.506 flat angles C4'-P-C4' energy: -143.063 flat angles P-C4'-P energy: -91.019 tors. eta vs tors. theta energy: -183.733 Dist. restrs. and SS energy: 60.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -1890.903771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.903771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.782987 (E_RNA) where: Base-Base interactions energy: -1358.799 where: short stacking energy: -561.771 Base-Backbone interact. energy: 4.042 local terms energy: -597.026104 where: bonds (distance) C4'-P energy: -104.430 bonds (distance) P-C4' energy: -126.535 flat angles C4'-P-C4' energy: -137.858 flat angles P-C4'-P energy: -75.064 tors. eta vs tors. theta energy: -153.139 Dist. restrs. and SS energy: 60.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -2950.769190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2950.769190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2996.125464 (E_RNA) where: Base-Base interactions energy: -2065.276 where: short stacking energy: -883.814 Base-Backbone interact. energy: -2.281 local terms energy: -928.568482 where: bonds (distance) C4'-P energy: -160.500 bonds (distance) P-C4' energy: -167.630 flat angles C4'-P-C4' energy: -192.214 flat angles P-C4'-P energy: -134.773 tors. eta vs tors. theta energy: -273.452 Dist. restrs. and SS energy: 45.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -2950.705390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2950.705390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2997.349193 (E_RNA) where: Base-Base interactions energy: -2097.342 where: short stacking energy: -873.690 Base-Backbone interact. energy: -5.242 local terms energy: -894.765768 where: bonds (distance) C4'-P energy: -149.928 bonds (distance) P-C4' energy: -148.216 flat angles C4'-P-C4' energy: -187.890 flat angles P-C4'-P energy: -131.116 tors. eta vs tors. theta energy: -277.615 Dist. restrs. and SS energy: 46.644 (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: 5 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -2770.491543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2770.491543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2819.537095 (E_RNA) where: Base-Base interactions energy: -1930.046 where: short stacking energy: -820.338 Base-Backbone interact. energy: -3.777 local terms energy: -885.714505 where: bonds (distance) C4'-P energy: -159.144 bonds (distance) P-C4' energy: -159.683 flat angles C4'-P-C4' energy: -186.853 flat angles P-C4'-P energy: -123.618 tors. eta vs tors. theta energy: -256.416 Dist. restrs. and SS energy: 49.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -2708.120278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2708.120278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2751.701837 (E_RNA) where: Base-Base interactions energy: -1905.506 where: short stacking energy: -786.185 Base-Backbone interact. energy: -1.688 local terms energy: -844.507668 where: bonds (distance) C4'-P energy: -136.284 bonds (distance) P-C4' energy: -164.397 flat angles C4'-P-C4' energy: -182.434 flat angles P-C4'-P energy: -110.679 tors. eta vs tors. theta energy: -250.713 Dist. restrs. and SS energy: 43.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -2591.307714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2591.307714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2651.048015 (E_RNA) where: Base-Base interactions energy: -1850.531 where: short stacking energy: -775.359 Base-Backbone interact. energy: -2.622 local terms energy: -797.895312 where: bonds (distance) C4'-P energy: -141.612 bonds (distance) P-C4' energy: -148.928 flat angles C4'-P-C4' energy: -163.026 flat angles P-C4'-P energy: -116.800 tors. eta vs tors. theta energy: -227.530 Dist. restrs. and SS energy: 59.740 (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: 7 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -2595.504247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2595.504247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2639.708518 (E_RNA) where: Base-Base interactions energy: -1837.480 where: short stacking energy: -796.027 Base-Backbone interact. energy: -5.489 local terms energy: -796.739239 where: bonds (distance) C4'-P energy: -143.501 bonds (distance) P-C4' energy: -130.567 flat angles C4'-P-C4' energy: -160.188 flat angles P-C4'-P energy: -108.307 tors. eta vs tors. theta energy: -254.177 Dist. restrs. and SS energy: 44.204 (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: 4 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -2359.218955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2359.218955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2412.870959 (E_RNA) where: Base-Base interactions energy: -1675.791 where: short stacking energy: -697.917 Base-Backbone interact. energy: -2.959 local terms energy: -734.120783 where: bonds (distance) C4'-P energy: -134.693 bonds (distance) P-C4' energy: -135.409 flat angles C4'-P-C4' energy: -155.851 flat angles P-C4'-P energy: -111.911 tors. eta vs tors. theta energy: -196.257 Dist. restrs. and SS energy: 53.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -2247.659349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.659349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.606133 (E_RNA) where: Base-Base interactions energy: -1581.162 where: short stacking energy: -688.798 Base-Backbone interact. energy: -0.802 local terms energy: -719.642356 where: bonds (distance) C4'-P energy: -115.087 bonds (distance) P-C4' energy: -128.840 flat angles C4'-P-C4' energy: -144.494 flat angles P-C4'-P energy: -126.552 tors. eta vs tors. theta energy: -204.669 Dist. restrs. and SS energy: 53.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -2053.891659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.891659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.971924 (E_RNA) where: Base-Base interactions energy: -1471.146 where: short stacking energy: -584.375 Base-Backbone interact. energy: 5.373 local terms energy: -646.198749 where: bonds (distance) C4'-P energy: -124.906 bonds (distance) P-C4' energy: -114.410 flat angles C4'-P-C4' energy: -148.981 flat angles P-C4'-P energy: -80.857 tors. eta vs tors. theta energy: -177.044 Dist. restrs. and SS energy: 58.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -1903.865184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.865184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.516612 (E_RNA) where: Base-Base interactions energy: -1343.345 where: short stacking energy: -537.695 Base-Backbone interact. energy: -2.203 local terms energy: -606.968609 where: bonds (distance) C4'-P energy: -131.074 bonds (distance) P-C4' energy: -111.938 flat angles C4'-P-C4' energy: -123.883 flat angles P-C4'-P energy: -87.582 tors. eta vs tors. theta energy: -152.492 Dist. restrs. and SS energy: 48.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -3000.274805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3000.274805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3047.498471 (E_RNA) where: Base-Base interactions energy: -2114.092 where: short stacking energy: -868.579 Base-Backbone interact. energy: -5.199 local terms energy: -928.207865 where: bonds (distance) C4'-P energy: -162.652 bonds (distance) P-C4' energy: -172.569 flat angles C4'-P-C4' energy: -189.580 flat angles P-C4'-P energy: -134.936 tors. eta vs tors. theta energy: -268.471 Dist. restrs. and SS energy: 47.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -2904.109041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2904.109041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2946.505119 (E_RNA) where: Base-Base interactions energy: -2043.767 where: short stacking energy: -865.606 Base-Backbone interact. energy: -1.385 local terms energy: -901.353034 where: bonds (distance) C4'-P energy: -165.198 bonds (distance) P-C4' energy: -141.208 flat angles C4'-P-C4' energy: -190.423 flat angles P-C4'-P energy: -124.193 tors. eta vs tors. theta energy: -280.331 Dist. restrs. and SS energy: 42.396 (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: 5 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -2768.880666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2768.880666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2815.297366 (E_RNA) where: Base-Base interactions energy: -1979.469 where: short stacking energy: -845.999 Base-Backbone interact. energy: 0.134 local terms energy: -835.963029 where: bonds (distance) C4'-P energy: -123.343 bonds (distance) P-C4' energy: -144.319 flat angles C4'-P-C4' energy: -182.972 flat angles P-C4'-P energy: -127.283 tors. eta vs tors. theta energy: -258.046 Dist. restrs. and SS energy: 46.417 (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: 8 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -2705.541360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2705.541360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2754.599221 (E_RNA) where: Base-Base interactions energy: -1902.496 where: short stacking energy: -794.704 Base-Backbone interact. energy: 0.387 local terms energy: -852.490900 where: bonds (distance) C4'-P energy: -154.535 bonds (distance) P-C4' energy: -153.981 flat angles C4'-P-C4' energy: -172.573 flat angles P-C4'-P energy: -119.273 tors. eta vs tors. theta energy: -252.128 Dist. restrs. and SS energy: 49.058 (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: 6 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -2622.854342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2622.854342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2668.637512 (E_RNA) where: Base-Base interactions energy: -1873.026 where: short stacking energy: -775.112 Base-Backbone interact. energy: 2.019 local terms energy: -797.630629 where: bonds (distance) C4'-P energy: -135.705 bonds (distance) P-C4' energy: -146.803 flat angles C4'-P-C4' energy: -163.636 flat angles P-C4'-P energy: -115.950 tors. eta vs tors. theta energy: -235.537 Dist. restrs. and SS energy: 45.783 (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: 7 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -2605.766168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2605.766168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2650.419396 (E_RNA) where: Base-Base interactions energy: -1854.748 where: short stacking energy: -789.986 Base-Backbone interact. energy: -2.187 local terms energy: -793.483779 where: bonds (distance) C4'-P energy: -131.571 bonds (distance) P-C4' energy: -115.187 flat angles C4'-P-C4' energy: -174.329 flat angles P-C4'-P energy: -116.509 tors. eta vs tors. theta energy: -255.888 Dist. restrs. and SS energy: 44.653 (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: 4 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -2375.605107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2375.605107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.895029 (E_RNA) where: Base-Base interactions energy: -1686.951 where: short stacking energy: -702.908 Base-Backbone interact. energy: 0.328 local terms energy: -740.272070 where: bonds (distance) C4'-P energy: -134.290 bonds (distance) P-C4' energy: -144.340 flat angles C4'-P-C4' energy: -157.686 flat angles P-C4'-P energy: -97.653 tors. eta vs tors. theta energy: -206.302 Dist. restrs. and SS energy: 51.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -2301.939829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2301.939829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2352.467737 (E_RNA) where: Base-Base interactions energy: -1639.685 where: short stacking energy: -721.503 Base-Backbone interact. energy: -1.633 local terms energy: -711.149818 where: bonds (distance) C4'-P energy: -123.408 bonds (distance) P-C4' energy: -119.739 flat angles C4'-P-C4' energy: -159.447 flat angles P-C4'-P energy: -97.603 tors. eta vs tors. theta energy: -210.953 Dist. restrs. and SS energy: 50.528 (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: 10 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -2031.085692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.085692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.482086 (E_RNA) where: Base-Base interactions energy: -1447.444 where: short stacking energy: -621.252 Base-Backbone interact. energy: -0.304 local terms energy: -639.733411 where: bonds (distance) C4'-P energy: -109.453 bonds (distance) P-C4' energy: -130.290 flat angles C4'-P-C4' energy: -161.403 flat angles P-C4'-P energy: -75.872 tors. eta vs tors. theta energy: -162.715 Dist. restrs. and SS energy: 56.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -1891.979309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.979309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.051154 (E_RNA) where: Base-Base interactions energy: -1369.727 where: short stacking energy: -568.952 Base-Backbone interact. energy: -1.514 local terms energy: -577.810061 where: bonds (distance) C4'-P energy: -111.249 bonds (distance) P-C4' energy: -121.177 flat angles C4'-P-C4' energy: -124.547 flat angles P-C4'-P energy: -71.006 tors. eta vs tors. theta energy: -149.831 Dist. restrs. and SS energy: 57.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -3006.132128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3006.132128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3053.178981 (E_RNA) where: Base-Base interactions energy: -2148.321 where: short stacking energy: -909.191 Base-Backbone interact. energy: -2.490 local terms energy: -902.368035 where: bonds (distance) C4'-P energy: -163.575 bonds (distance) P-C4' energy: -152.410 flat angles C4'-P-C4' energy: -193.078 flat angles P-C4'-P energy: -125.364 tors. eta vs tors. theta energy: -267.941 Dist. restrs. and SS energy: 47.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -2873.673294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2873.673294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2921.843821 (E_RNA) where: Base-Base interactions energy: -2049.629 where: short stacking energy: -872.043 Base-Backbone interact. energy: -2.731 local terms energy: -869.483183 where: bonds (distance) C4'-P energy: -140.896 bonds (distance) P-C4' energy: -169.535 flat angles C4'-P-C4' energy: -178.685 flat angles P-C4'-P energy: -106.636 tors. eta vs tors. theta energy: -273.732 Dist. restrs. and SS energy: 48.171 (S_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: 375 Temperature: 1.000000 Total energy: -2784.633977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2784.633977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2834.263635 (E_RNA) where: Base-Base interactions energy: -1982.002 where: short stacking energy: -869.496 Base-Backbone interact. energy: -0.524 local terms energy: -851.737232 where: bonds (distance) C4'-P energy: -157.707 bonds (distance) P-C4' energy: -149.428 flat angles C4'-P-C4' energy: -175.830 flat angles P-C4'-P energy: -116.480 tors. eta vs tors. theta energy: -252.292 Dist. restrs. and SS energy: 49.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -2739.973951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2739.973951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2784.430629 (E_RNA) where: Base-Base interactions energy: -1939.707 where: short stacking energy: -821.602 Base-Backbone interact. energy: -1.011 local terms energy: -843.712869 where: bonds (distance) C4'-P energy: -148.514 bonds (distance) P-C4' energy: -141.322 flat angles C4'-P-C4' energy: -182.902 flat angles P-C4'-P energy: -118.492 tors. eta vs tors. theta energy: -252.483 Dist. restrs. and SS energy: 44.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -2664.238990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2664.238990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2712.079000 (E_RNA) where: Base-Base interactions energy: -1892.506 where: short stacking energy: -793.504 Base-Backbone interact. energy: 0.433 local terms energy: -820.006079 where: bonds (distance) C4'-P energy: -135.815 bonds (distance) P-C4' energy: -146.062 flat angles C4'-P-C4' energy: -179.014 flat angles P-C4'-P energy: -118.011 tors. eta vs tors. theta energy: -241.104 Dist. restrs. and SS energy: 47.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -2610.831798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2610.831798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2655.853757 (E_RNA) where: Base-Base interactions energy: -1848.498 where: short stacking energy: -767.943 Base-Backbone interact. energy: -5.454 local terms energy: -801.901459 where: bonds (distance) C4'-P energy: -133.569 bonds (distance) P-C4' energy: -145.435 flat angles C4'-P-C4' energy: -169.908 flat angles P-C4'-P energy: -106.236 tors. eta vs tors. theta energy: -246.754 Dist. restrs. and SS energy: 45.022 (S_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: 375 Temperature: 1.200000 Total energy: -2353.726689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2353.726689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.649703 (E_RNA) where: Base-Base interactions energy: -1675.714 where: short stacking energy: -682.865 Base-Backbone interact. energy: 2.082 local terms energy: -743.017765 where: bonds (distance) C4'-P energy: -136.189 bonds (distance) P-C4' energy: -138.648 flat angles C4'-P-C4' energy: -170.601 flat angles P-C4'-P energy: -88.476 tors. eta vs tors. theta energy: -209.105 Dist. restrs. and SS energy: 62.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -2261.228100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2261.228100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.377455 (E_RNA) where: Base-Base interactions energy: -1583.641 where: short stacking energy: -672.921 Base-Backbone interact. energy: 1.463 local terms energy: -724.199587 where: bonds (distance) C4'-P energy: -140.078 bonds (distance) P-C4' energy: -113.626 flat angles C4'-P-C4' energy: -165.939 flat angles P-C4'-P energy: -94.209 tors. eta vs tors. theta energy: -210.348 Dist. restrs. and SS energy: 45.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -2047.112356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.112356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.688849 (E_RNA) where: Base-Base interactions energy: -1476.318 where: short stacking energy: -636.271 Base-Backbone interact. energy: 1.069 local terms energy: -624.440053 where: bonds (distance) C4'-P energy: -105.844 bonds (distance) P-C4' energy: -125.330 flat angles C4'-P-C4' energy: -139.145 flat angles P-C4'-P energy: -81.935 tors. eta vs tors. theta energy: -172.186 Dist. restrs. and SS energy: 52.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -1891.033317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.033317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.644166 (E_RNA) where: Base-Base interactions energy: -1303.712 where: short stacking energy: -559.185 Base-Backbone interact. energy: -2.851 local terms energy: -648.081181 where: bonds (distance) C4'-P energy: -135.997 bonds (distance) P-C4' energy: -124.011 flat angles C4'-P-C4' energy: -130.350 flat angles P-C4'-P energy: -92.943 tors. eta vs tors. theta energy: -164.780 Dist. restrs. and SS energy: 63.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -3005.986842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3005.986842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3048.935771 (E_RNA) where: Base-Base interactions energy: -2121.532 where: short stacking energy: -886.682 Base-Backbone interact. energy: 0.617 local terms energy: -928.021678 where: bonds (distance) C4'-P energy: -147.015 bonds (distance) P-C4' energy: -168.707 flat angles C4'-P-C4' energy: -193.687 flat angles P-C4'-P energy: -147.556 tors. eta vs tors. theta energy: -271.057 Dist. restrs. and SS energy: 42.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -2897.694515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2897.694515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2940.811458 (E_RNA) where: Base-Base interactions energy: -2071.656 where: short stacking energy: -861.893 Base-Backbone interact. energy: -3.962 local terms energy: -865.193677 where: bonds (distance) C4'-P energy: -146.996 bonds (distance) P-C4' energy: -132.841 flat angles C4'-P-C4' energy: -190.438 flat angles P-C4'-P energy: -122.888 tors. eta vs tors. theta energy: -272.031 Dist. restrs. and SS energy: 43.117 (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: 5 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -2766.649438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2766.649438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2813.802182 (E_RNA) where: Base-Base interactions energy: -1970.407 where: short stacking energy: -798.074 Base-Backbone interact. energy: -2.247 local terms energy: -841.147466 where: bonds (distance) C4'-P energy: -148.368 bonds (distance) P-C4' energy: -136.666 flat angles C4'-P-C4' energy: -175.502 flat angles P-C4'-P energy: -118.880 tors. eta vs tors. theta energy: -261.732 Dist. restrs. and SS energy: 47.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -2692.468461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2692.468461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2744.848239 (E_RNA) where: Base-Base interactions energy: -1889.871 where: short stacking energy: -806.384 Base-Backbone interact. energy: -4.554 local terms energy: -850.423069 where: bonds (distance) C4'-P energy: -162.589 bonds (distance) P-C4' energy: -142.596 flat angles C4'-P-C4' energy: -177.944 flat angles P-C4'-P energy: -116.783 tors. eta vs tors. theta energy: -250.512 Dist. restrs. and SS energy: 52.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -2668.539378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2668.539378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2715.104582 (E_RNA) where: Base-Base interactions energy: -1936.744 where: short stacking energy: -816.414 Base-Backbone interact. energy: 0.123 local terms energy: -778.483476 where: bonds (distance) C4'-P energy: -133.814 bonds (distance) P-C4' energy: -135.649 flat angles C4'-P-C4' energy: -174.722 flat angles P-C4'-P energy: -97.585 tors. eta vs tors. theta energy: -236.713 Dist. restrs. and SS energy: 46.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -2579.059813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2579.059813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2625.570762 (E_RNA) where: Base-Base interactions energy: -1837.728 where: short stacking energy: -770.709 Base-Backbone interact. energy: -3.616 local terms energy: -784.226717 where: bonds (distance) C4'-P energy: -127.926 bonds (distance) P-C4' energy: -144.599 flat angles C4'-P-C4' energy: -159.574 flat angles P-C4'-P energy: -102.175 tors. eta vs tors. theta energy: -249.953 Dist. restrs. and SS energy: 46.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -2336.690617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2336.690617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2393.375191 (E_RNA) where: Base-Base interactions energy: -1639.221 where: short stacking energy: -668.455 Base-Backbone interact. energy: -1.756 local terms energy: -752.398046 where: bonds (distance) C4'-P energy: -124.160 bonds (distance) P-C4' energy: -155.910 flat angles C4'-P-C4' energy: -163.158 flat angles P-C4'-P energy: -108.634 tors. eta vs tors. theta energy: -200.536 Dist. restrs. and SS energy: 56.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -2202.101301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.101301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.688351 (E_RNA) where: Base-Base interactions energy: -1542.831 where: short stacking energy: -660.942 Base-Backbone interact. energy: -1.677 local terms energy: -704.180028 where: bonds (distance) C4'-P energy: -137.164 bonds (distance) P-C4' energy: -119.939 flat angles C4'-P-C4' energy: -169.069 flat angles P-C4'-P energy: -89.015 tors. eta vs tors. theta energy: -188.993 Dist. restrs. and SS energy: 46.587 (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: 10 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -2056.167304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.167304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.284869 (E_RNA) where: Base-Base interactions energy: -1462.311 where: short stacking energy: -591.129 Base-Backbone interact. energy: -0.043 local terms energy: -649.930880 where: bonds (distance) C4'-P energy: -129.220 bonds (distance) P-C4' energy: -110.999 flat angles C4'-P-C4' energy: -144.089 flat angles P-C4'-P energy: -93.655 tors. eta vs tors. theta energy: -171.968 Dist. restrs. and SS energy: 56.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -1925.008858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.008858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.810419 (E_RNA) where: Base-Base interactions energy: -1360.985 where: short stacking energy: -544.665 Base-Backbone interact. energy: 5.996 local terms energy: -625.821783 where: bonds (distance) C4'-P energy: -114.438 bonds (distance) P-C4' energy: -119.103 flat angles C4'-P-C4' energy: -145.525 flat angles P-C4'-P energy: -83.086 tors. eta vs tors. theta energy: -163.671 Dist. restrs. and SS energy: 55.802 (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: 3 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -2988.937233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2988.937233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3036.452873 (E_RNA) where: Base-Base interactions energy: -2120.296 where: short stacking energy: -888.730 Base-Backbone interact. energy: -4.512 local terms energy: -911.644896 where: bonds (distance) C4'-P energy: -164.417 bonds (distance) P-C4' energy: -156.864 flat angles C4'-P-C4' energy: -190.007 flat angles P-C4'-P energy: -125.061 tors. eta vs tors. theta energy: -275.296 Dist. restrs. and SS energy: 47.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -2903.942449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2903.942449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2948.508474 (E_RNA) where: Base-Base interactions energy: -2055.812 where: short stacking energy: -892.920 Base-Backbone interact. energy: -1.367 local terms energy: -891.329868 where: bonds (distance) C4'-P energy: -148.277 bonds (distance) P-C4' energy: -150.004 flat angles C4'-P-C4' energy: -188.390 flat angles P-C4'-P energy: -120.851 tors. eta vs tors. theta energy: -283.808 Dist. restrs. and SS energy: 44.566 (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: 5 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -2790.704837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2790.704837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2843.811394 (E_RNA) where: Base-Base interactions energy: -1998.157 where: short stacking energy: -824.590 Base-Backbone interact. energy: -2.409 local terms energy: -843.245249 where: bonds (distance) C4'-P energy: -143.621 bonds (distance) P-C4' energy: -148.905 flat angles C4'-P-C4' energy: -172.900 flat angles P-C4'-P energy: -126.466 tors. eta vs tors. theta energy: -251.353 Dist. restrs. and SS energy: 53.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -2675.784719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2675.784719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2720.423990 (E_RNA) where: Base-Base interactions energy: -1897.816 where: short stacking energy: -793.748 Base-Backbone interact. energy: 1.352 local terms energy: -823.959916 where: bonds (distance) C4'-P energy: -138.893 bonds (distance) P-C4' energy: -141.038 flat angles C4'-P-C4' energy: -180.863 flat angles P-C4'-P energy: -126.095 tors. eta vs tors. theta energy: -237.071 Dist. restrs. and SS energy: 44.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -2644.331932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2644.331932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2690.858779 (E_RNA) where: Base-Base interactions energy: -1873.516 where: short stacking energy: -790.037 Base-Backbone interact. energy: 4.855 local terms energy: -822.197444 where: bonds (distance) C4'-P energy: -133.595 bonds (distance) P-C4' energy: -147.367 flat angles C4'-P-C4' energy: -171.622 flat angles P-C4'-P energy: -125.293 tors. eta vs tors. theta energy: -244.321 Dist. restrs. and SS energy: 46.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -2599.831427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2599.831427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2650.959091 (E_RNA) where: Base-Base interactions energy: -1847.638 where: short stacking energy: -758.219 Base-Backbone interact. energy: 0.105 local terms energy: -803.425751 where: bonds (distance) C4'-P energy: -139.411 bonds (distance) P-C4' energy: -153.570 flat angles C4'-P-C4' energy: -164.638 flat angles P-C4'-P energy: -100.948 tors. eta vs tors. theta energy: -244.860 Dist. restrs. and SS energy: 51.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -2380.237526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2380.237526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2436.944484 (E_RNA) where: Base-Base interactions energy: -1705.307 where: short stacking energy: -718.173 Base-Backbone interact. energy: -2.002 local terms energy: -729.635876 where: bonds (distance) C4'-P energy: -115.818 bonds (distance) P-C4' energy: -143.476 flat angles C4'-P-C4' energy: -157.634 flat angles P-C4'-P energy: -97.650 tors. eta vs tors. theta energy: -215.058 Dist. restrs. and SS energy: 56.707 (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: 377 Temperature: 1.250000 Total energy: -2175.521799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.521799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.806612 (E_RNA) where: Base-Base interactions energy: -1549.992 where: short stacking energy: -662.203 Base-Backbone interact. energy: 4.081 local terms energy: -682.895846 where: bonds (distance) C4'-P energy: -131.863 bonds (distance) P-C4' energy: -141.218 flat angles C4'-P-C4' energy: -124.490 flat angles P-C4'-P energy: -104.749 tors. eta vs tors. theta energy: -180.576 Dist. restrs. and SS energy: 53.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -2018.575720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.575720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.734768 (E_RNA) where: Base-Base interactions energy: -1457.467 where: short stacking energy: -612.259 Base-Backbone interact. energy: -0.206 local terms energy: -615.062183 where: bonds (distance) C4'-P energy: -122.673 bonds (distance) P-C4' energy: -117.397 flat angles C4'-P-C4' energy: -128.682 flat angles P-C4'-P energy: -84.094 tors. eta vs tors. theta energy: -162.217 Dist. restrs. and SS energy: 54.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -1908.116053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.116053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.895266 (E_RNA) where: Base-Base interactions energy: -1350.931 where: short stacking energy: -575.577 Base-Backbone interact. energy: -1.952 local terms energy: -623.012937 where: bonds (distance) C4'-P energy: -134.200 bonds (distance) P-C4' energy: -101.835 flat angles C4'-P-C4' energy: -142.180 flat angles P-C4'-P energy: -90.770 tors. eta vs tors. theta energy: -154.028 Dist. restrs. and SS energy: 67.779 (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: 3 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -3011.188288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3011.188288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3056.161956 (E_RNA) where: Base-Base interactions energy: -2151.927 where: short stacking energy: -912.045 Base-Backbone interact. energy: -0.553 local terms energy: -903.682105 where: bonds (distance) C4'-P energy: -162.802 bonds (distance) P-C4' energy: -149.258 flat angles C4'-P-C4' energy: -190.964 flat angles P-C4'-P energy: -132.391 tors. eta vs tors. theta energy: -268.267 Dist. restrs. and SS energy: 44.974 (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: 1 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -2876.914827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2876.914827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2920.731263 (E_RNA) where: Base-Base interactions energy: -2018.983 where: short stacking energy: -872.048 Base-Backbone interact. energy: -1.615 local terms energy: -900.133500 where: bonds (distance) C4'-P energy: -143.204 bonds (distance) P-C4' energy: -158.016 flat angles C4'-P-C4' energy: -195.278 flat angles P-C4'-P energy: -123.413 tors. eta vs tors. theta energy: -280.222 Dist. restrs. and SS energy: 43.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -2783.818979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2783.818979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2828.231370 (E_RNA) where: Base-Base interactions energy: -1964.630 where: short stacking energy: -790.354 Base-Backbone interact. energy: 1.895 local terms energy: -865.495526 where: bonds (distance) C4'-P energy: -151.553 bonds (distance) P-C4' energy: -153.665 flat angles C4'-P-C4' energy: -183.080 flat angles P-C4'-P energy: -132.882 tors. eta vs tors. theta energy: -244.315 Dist. restrs. and SS energy: 44.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -2710.461773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2710.461773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2754.360279 (E_RNA) where: Base-Base interactions energy: -1926.697 where: short stacking energy: -815.877 Base-Backbone interact. energy: -1.881 local terms energy: -825.782350 where: bonds (distance) C4'-P energy: -138.579 bonds (distance) P-C4' energy: -159.104 flat angles C4'-P-C4' energy: -166.484 flat angles P-C4'-P energy: -118.050 tors. eta vs tors. theta energy: -243.565 Dist. restrs. and SS energy: 43.899 (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: 378 Temperature: 1.100000 Total energy: -2612.894298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2612.894298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2661.376285 (E_RNA) where: Base-Base interactions energy: -1850.161 where: short stacking energy: -750.577 Base-Backbone interact. energy: -2.456 local terms energy: -808.758524 where: bonds (distance) C4'-P energy: -132.264 bonds (distance) P-C4' energy: -130.569 flat angles C4'-P-C4' energy: -173.114 flat angles P-C4'-P energy: -123.599 tors. eta vs tors. theta energy: -249.211 Dist. restrs. and SS energy: 48.482 (S_DIST_RNA) chem. 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: -2570.430613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2570.430613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2617.788687 (E_RNA) where: Base-Base interactions energy: -1818.971 where: short stacking energy: -761.171 Base-Backbone interact. energy: -1.000 local terms energy: -797.817723 where: bonds (distance) C4'-P energy: -144.651 bonds (distance) P-C4' energy: -144.400 flat angles C4'-P-C4' energy: -159.141 flat angles P-C4'-P energy: -114.605 tors. eta vs tors. theta energy: -235.021 Dist. restrs. and SS energy: 47.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -2342.451249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2342.451249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2389.826025 (E_RNA) where: Base-Base interactions energy: -1666.220 where: short stacking energy: -667.587 Base-Backbone interact. energy: 1.105 local terms energy: -724.710911 where: bonds (distance) C4'-P energy: -115.668 bonds (distance) P-C4' energy: -123.183 flat angles C4'-P-C4' energy: -171.749 flat angles P-C4'-P energy: -93.206 tors. eta vs tors. theta energy: -220.904 Dist. restrs. and SS energy: 47.375 (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: 2 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -2230.330481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.330481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.059353 (E_RNA) where: Base-Base interactions energy: -1580.818 where: short stacking energy: -673.694 Base-Backbone interact. energy: -2.241 local terms energy: -705.000404 where: bonds (distance) C4'-P energy: -122.825 bonds (distance) P-C4' energy: -137.780 flat angles C4'-P-C4' energy: -142.726 flat angles P-C4'-P energy: -102.771 tors. eta vs tors. theta energy: -198.898 Dist. restrs. and SS energy: 57.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -2051.489154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.489154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.108191 (E_RNA) where: Base-Base interactions energy: -1459.518 where: short stacking energy: -605.124 Base-Backbone interact. energy: 1.265 local terms energy: -652.855718 where: bonds (distance) C4'-P energy: -110.753 bonds (distance) P-C4' energy: -121.361 flat angles C4'-P-C4' energy: -156.142 flat angles P-C4'-P energy: -85.751 tors. eta vs tors. theta energy: -178.849 Dist. restrs. and SS energy: 59.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -1933.468057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.468057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.917055 (E_RNA) where: Base-Base interactions energy: -1364.939 where: short stacking energy: -566.420 Base-Backbone interact. energy: -2.452 local terms energy: -620.525921 where: bonds (distance) C4'-P energy: -120.605 bonds (distance) P-C4' energy: -116.801 flat angles C4'-P-C4' energy: -137.570 flat angles P-C4'-P energy: -79.385 tors. eta vs tors. theta energy: -166.164 Dist. restrs. and SS energy: 54.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -3005.150938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3005.150938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3048.453570 (E_RNA) where: Base-Base interactions energy: -2144.219 where: short stacking energy: -885.865 Base-Backbone interact. energy: -1.902 local terms energy: -902.332492 where: bonds (distance) C4'-P energy: -156.866 bonds (distance) P-C4' energy: -170.571 flat angles C4'-P-C4' energy: -183.577 flat angles P-C4'-P energy: -128.552 tors. eta vs tors. theta energy: -262.766 Dist. restrs. and SS energy: 43.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -2882.422484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2882.422484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2925.523640 (E_RNA) where: Base-Base interactions energy: -2057.496 where: short stacking energy: -858.821 Base-Backbone interact. energy: 2.138 local terms energy: -870.166222 where: bonds (distance) C4'-P energy: -142.802 bonds (distance) P-C4' energy: -151.846 flat angles C4'-P-C4' energy: -196.260 flat angles P-C4'-P energy: -110.914 tors. eta vs tors. theta energy: -268.344 Dist. restrs. and SS energy: 43.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -2777.422216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2777.422216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2827.679772 (E_RNA) where: Base-Base interactions energy: -1942.277 where: short stacking energy: -822.305 Base-Backbone interact. energy: 0.441 local terms energy: -885.843783 where: bonds (distance) C4'-P energy: -149.878 bonds (distance) P-C4' energy: -157.776 flat angles C4'-P-C4' energy: -187.219 flat angles P-C4'-P energy: -127.588 tors. eta vs tors. theta energy: -263.383 Dist. restrs. and SS energy: 50.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -2712.519414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2712.519414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2759.943151 (E_RNA) where: Base-Base interactions energy: -1941.018 where: short stacking energy: -800.326 Base-Backbone interact. energy: -0.829 local terms energy: -818.096463 where: bonds (distance) C4'-P energy: -137.654 bonds (distance) P-C4' energy: -148.974 flat angles C4'-P-C4' energy: -166.596 flat angles P-C4'-P energy: -112.939 tors. eta vs tors. theta energy: -251.933 Dist. restrs. and SS energy: 47.424 (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: 379 Temperature: 1.100000 Total energy: -2638.001621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2638.001621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2682.800279 (E_RNA) where: Base-Base interactions energy: -1858.445 where: short stacking energy: -795.255 Base-Backbone interact. energy: 1.458 local terms energy: -825.812691 where: bonds (distance) C4'-P energy: -134.674 bonds (distance) P-C4' energy: -139.175 flat angles C4'-P-C4' energy: -179.836 flat angles P-C4'-P energy: -129.084 tors. eta vs tors. theta energy: -243.044 Dist. restrs. and SS energy: 44.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -2542.073845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2542.073845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2591.477152 (E_RNA) where: Base-Base interactions energy: -1804.912 where: short stacking energy: -767.564 Base-Backbone interact. energy: 4.076 local terms energy: -790.640280 where: bonds (distance) C4'-P energy: -125.409 bonds (distance) P-C4' energy: -137.603 flat angles C4'-P-C4' energy: -169.440 flat angles P-C4'-P energy: -111.459 tors. eta vs tors. theta energy: -246.729 Dist. restrs. and SS energy: 49.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -2350.931602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2350.931602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2403.202016 (E_RNA) where: Base-Base interactions energy: -1649.266 where: short stacking energy: -658.919 Base-Backbone interact. energy: -5.202 local terms energy: -748.734576 where: bonds (distance) C4'-P energy: -144.182 bonds (distance) P-C4' energy: -143.158 flat angles C4'-P-C4' energy: -157.524 flat angles P-C4'-P energy: -100.201 tors. eta vs tors. theta energy: -203.670 Dist. restrs. and SS energy: 52.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -2280.178314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.178314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.520300 (E_RNA) where: Base-Base interactions energy: -1616.620 where: short stacking energy: -687.578 Base-Backbone interact. energy: -0.405 local terms energy: -709.494969 where: bonds (distance) C4'-P energy: -121.910 bonds (distance) P-C4' energy: -117.978 flat angles C4'-P-C4' energy: -160.178 flat angles P-C4'-P energy: -100.032 tors. eta vs tors. theta energy: -209.397 Dist. restrs. and SS energy: 46.342 (S_DIST_RNA) chem. 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: -2169.780300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.780300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.725936 (E_RNA) where: Base-Base interactions energy: -1542.522 where: short stacking energy: -656.893 Base-Backbone interact. energy: -4.286 local terms energy: -671.918223 where: bonds (distance) C4'-P energy: -102.832 bonds (distance) P-C4' energy: -122.463 flat angles C4'-P-C4' energy: -158.101 flat angles P-C4'-P energy: -96.421 tors. eta vs tors. theta energy: -192.101 Dist. restrs. and SS energy: 48.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -1934.841414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.841414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.007941 (E_RNA) where: Base-Base interactions energy: -1375.244 where: short stacking energy: -572.338 Base-Backbone interact. energy: -0.129 local terms energy: -626.635002 where: bonds (distance) C4'-P energy: -102.876 bonds (distance) P-C4' energy: -129.540 flat angles C4'-P-C4' energy: -145.330 flat angles P-C4'-P energy: -92.175 tors. eta vs tors. theta energy: -156.714 Dist. restrs. and SS energy: 67.167 (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: 3 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -3029.541224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3029.541224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3072.093510 (E_RNA) where: Base-Base interactions energy: -2154.076 where: short stacking energy: -875.284 Base-Backbone interact. energy: -0.458 local terms energy: -917.559824 where: bonds (distance) C4'-P energy: -168.298 bonds (distance) P-C4' energy: -159.067 flat angles C4'-P-C4' energy: -189.136 flat angles P-C4'-P energy: -128.689 tors. eta vs tors. theta energy: -272.370 Dist. restrs. and SS energy: 42.552 (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: 1 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -2898.472624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2898.472624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2942.608491 (E_RNA) where: Base-Base interactions energy: -2060.377 where: short stacking energy: -884.726 Base-Backbone interact. energy: -0.977 local terms energy: -881.254626 where: bonds (distance) C4'-P energy: -143.192 bonds (distance) P-C4' energy: -146.712 flat angles C4'-P-C4' energy: -187.873 flat angles P-C4'-P energy: -133.374 tors. eta vs tors. theta energy: -270.103 Dist. restrs. and SS energy: 44.136 (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: 5 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -2806.071292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2806.071292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2853.000043 (E_RNA) where: Base-Base interactions energy: -2003.822 where: short stacking energy: -845.355 Base-Backbone interact. energy: 0.551 local terms energy: -849.729039 where: bonds (distance) C4'-P energy: -132.530 bonds (distance) P-C4' energy: -149.050 flat angles C4'-P-C4' energy: -182.186 flat angles P-C4'-P energy: -128.721 tors. eta vs tors. theta energy: -257.243 Dist. restrs. and SS energy: 46.929 (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: 6 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -2726.349663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2726.349663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2772.361705 (E_RNA) where: Base-Base interactions energy: -1944.109 where: short stacking energy: -781.196 Base-Backbone interact. energy: -0.913 local terms energy: -827.339520 where: bonds (distance) C4'-P energy: -150.571 bonds (distance) P-C4' energy: -147.192 flat angles C4'-P-C4' energy: -176.665 flat angles P-C4'-P energy: -115.933 tors. eta vs tors. theta energy: -236.979 Dist. restrs. and SS energy: 46.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -2618.891579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2618.891579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2675.802476 (E_RNA) where: Base-Base interactions energy: -1888.404 where: short stacking energy: -797.195 Base-Backbone interact. energy: -2.499 local terms energy: -784.899880 where: bonds (distance) C4'-P energy: -140.356 bonds (distance) P-C4' energy: -129.503 flat angles C4'-P-C4' energy: -167.887 flat angles P-C4'-P energy: -118.280 tors. eta vs tors. theta energy: -228.873 Dist. restrs. and SS energy: 56.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -2562.049637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2562.049637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2609.638702 (E_RNA) where: Base-Base interactions energy: -1817.312 where: short stacking energy: -777.256 Base-Backbone interact. energy: 3.081 local terms energy: -795.407441 where: bonds (distance) C4'-P energy: -118.983 bonds (distance) P-C4' energy: -143.044 flat angles C4'-P-C4' energy: -174.936 flat angles P-C4'-P energy: -117.360 tors. eta vs tors. theta energy: -241.083 Dist. restrs. and SS energy: 47.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -2356.281967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2356.281967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2409.112409 (E_RNA) where: Base-Base interactions energy: -1638.858 where: short stacking energy: -707.066 Base-Backbone interact. energy: -2.016 local terms energy: -768.238927 where: bonds (distance) C4'-P energy: -131.183 bonds (distance) P-C4' energy: -139.265 flat angles C4'-P-C4' energy: -170.362 flat angles P-C4'-P energy: -106.658 tors. eta vs tors. theta energy: -220.772 Dist. restrs. and SS energy: 52.830 (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: 380 Temperature: 1.250000 Total energy: -2261.389993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2261.389993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2314.351459 (E_RNA) where: Base-Base interactions energy: -1583.402 where: short stacking energy: -659.132 Base-Backbone interact. energy: 0.087 local terms energy: -731.037048 where: bonds (distance) C4'-P energy: -127.624 bonds (distance) P-C4' energy: -140.181 flat angles C4'-P-C4' energy: -155.922 flat angles P-C4'-P energy: -94.828 tors. eta vs tors. theta energy: -212.483 Dist. restrs. and SS energy: 52.961 (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: 10 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -2132.218187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.218187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.213709 (E_RNA) where: Base-Base interactions energy: -1517.694 where: short stacking energy: -602.277 Base-Backbone interact. energy: 1.518 local terms energy: -669.037878 where: bonds (distance) C4'-P energy: -107.573 bonds (distance) P-C4' energy: -133.105 flat angles C4'-P-C4' energy: -142.104 flat angles P-C4'-P energy: -97.678 tors. eta vs tors. theta energy: -188.578 Dist. restrs. and SS energy: 52.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -1898.502936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.502936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.726522 (E_RNA) where: Base-Base interactions energy: -1330.031 where: short stacking energy: -565.473 Base-Backbone interact. energy: -1.087 local terms energy: -623.608459 where: bonds (distance) C4'-P energy: -126.925 bonds (distance) P-C4' energy: -133.942 flat angles C4'-P-C4' energy: -130.766 flat angles P-C4'-P energy: -72.464 tors. eta vs tors. theta energy: -159.512 Dist. restrs. and SS energy: 56.224 (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: 381 Temperature: 0.900000 Total energy: -3003.131285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3003.131285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3048.389337 (E_RNA) where: Base-Base interactions energy: -2131.820 where: short stacking energy: -887.823 Base-Backbone interact. energy: -6.464 local terms energy: -910.105146 where: bonds (distance) C4'-P energy: -161.145 bonds (distance) P-C4' energy: -165.249 flat angles C4'-P-C4' energy: -186.163 flat angles P-C4'-P energy: -131.346 tors. eta vs tors. theta energy: -266.202 Dist. restrs. and SS energy: 45.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -2890.257886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2890.257886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2932.452301 (E_RNA) where: Base-Base interactions energy: -2048.447 where: short stacking energy: -857.796 Base-Backbone interact. energy: 4.321 local terms energy: -888.325418 where: bonds (distance) C4'-P energy: -149.533 bonds (distance) P-C4' energy: -159.841 flat angles C4'-P-C4' energy: -178.546 flat angles P-C4'-P energy: -138.460 tors. eta vs tors. theta energy: -261.946 Dist. restrs. and SS energy: 42.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -2799.278472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2799.278472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2845.506305 (E_RNA) where: Base-Base interactions energy: -1957.264 where: short stacking energy: -832.385 Base-Backbone interact. energy: -3.663 local terms energy: -884.579587 where: bonds (distance) C4'-P energy: -168.426 bonds (distance) P-C4' energy: -140.422 flat angles C4'-P-C4' energy: -187.675 flat angles P-C4'-P energy: -128.114 tors. eta vs tors. theta energy: -259.943 Dist. restrs. and SS energy: 46.228 (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: 6 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -2675.630939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2675.630939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2719.897527 (E_RNA) where: Base-Base interactions energy: -1896.257 where: short stacking energy: -778.930 Base-Backbone interact. energy: 1.466 local terms energy: -825.106268 where: bonds (distance) C4'-P energy: -143.552 bonds (distance) P-C4' energy: -152.297 flat angles C4'-P-C4' energy: -181.368 flat angles P-C4'-P energy: -114.208 tors. eta vs tors. theta energy: -233.682 Dist. restrs. and SS energy: 44.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -2657.133325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2657.133325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2707.469263 (E_RNA) where: Base-Base interactions energy: -1885.933 where: short stacking energy: -787.812 Base-Backbone interact. energy: -0.610 local terms energy: -820.926102 where: bonds (distance) C4'-P energy: -138.866 bonds (distance) P-C4' energy: -126.839 flat angles C4'-P-C4' energy: -188.164 flat angles P-C4'-P energy: -124.709 tors. eta vs tors. theta energy: -242.347 Dist. restrs. and SS energy: 50.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -2539.727589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2539.727589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2592.000833 (E_RNA) where: Base-Base interactions energy: -1809.165 where: short stacking energy: -752.982 Base-Backbone interact. energy: -3.922 local terms energy: -778.913610 where: bonds (distance) C4'-P energy: -126.274 bonds (distance) P-C4' energy: -147.326 flat angles C4'-P-C4' energy: -156.153 flat angles P-C4'-P energy: -108.560 tors. eta vs tors. theta energy: -240.601 Dist. restrs. and SS energy: 52.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -2326.534852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.534852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2380.248260 (E_RNA) where: Base-Base interactions energy: -1661.653 where: short stacking energy: -717.902 Base-Backbone interact. energy: 4.225 local terms energy: -722.821060 where: bonds (distance) C4'-P energy: -114.986 bonds (distance) P-C4' energy: -116.955 flat angles C4'-P-C4' energy: -161.608 flat angles P-C4'-P energy: -111.411 tors. eta vs tors. theta energy: -217.861 Dist. restrs. and SS energy: 53.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -2266.058080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.058080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.962819 (E_RNA) where: Base-Base interactions energy: -1615.328 where: short stacking energy: -678.519 Base-Backbone interact. energy: -1.143 local terms energy: -707.491683 where: bonds (distance) C4'-P energy: -114.439 bonds (distance) P-C4' energy: -141.073 flat angles C4'-P-C4' energy: -149.340 flat angles P-C4'-P energy: -102.881 tors. eta vs tors. theta energy: -199.758 Dist. restrs. and SS energy: 57.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -2075.923989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.923989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.137960 (E_RNA) where: Base-Base interactions energy: -1511.252 where: short stacking energy: -652.112 Base-Backbone interact. energy: -2.704 local terms energy: -626.181729 where: bonds (distance) C4'-P energy: -93.047 bonds (distance) P-C4' energy: -123.451 flat angles C4'-P-C4' energy: -142.359 flat angles P-C4'-P energy: -85.536 tors. eta vs tors. theta energy: -181.788 Dist. restrs. and SS energy: 64.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -1847.006390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.006390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.839484 (E_RNA) where: Base-Base interactions energy: -1282.881 where: short stacking energy: -539.681 Base-Backbone interact. energy: -0.754 local terms energy: -631.204228 where: bonds (distance) C4'-P energy: -127.280 bonds (distance) P-C4' energy: -144.642 flat angles C4'-P-C4' energy: -123.766 flat angles P-C4'-P energy: -81.074 tors. eta vs tors. theta energy: -154.442 Dist. restrs. and SS energy: 67.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -3027.751257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3027.751257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3071.436584 (E_RNA) where: Base-Base interactions energy: -2134.894 where: short stacking energy: -894.669 Base-Backbone interact. energy: 0.160 local terms energy: -936.702529 where: bonds (distance) C4'-P energy: -169.273 bonds (distance) P-C4' energy: -168.745 flat angles C4'-P-C4' energy: -196.629 flat angles P-C4'-P energy: -128.440 tors. eta vs tors. theta energy: -273.616 Dist. restrs. and SS energy: 43.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -2885.816443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2885.816443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2931.656303 (E_RNA) where: Base-Base interactions energy: -2042.085 where: short stacking energy: -850.747 Base-Backbone interact. energy: -3.517 local terms energy: -886.054200 where: bonds (distance) C4'-P energy: -158.956 bonds (distance) P-C4' energy: -156.357 flat angles C4'-P-C4' energy: -166.877 flat angles P-C4'-P energy: -135.785 tors. eta vs tors. theta energy: -268.080 Dist. restrs. and SS energy: 45.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -2774.217281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2774.217281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2823.344393 (E_RNA) where: Base-Base interactions energy: -1938.069 where: short stacking energy: -816.853 Base-Backbone interact. energy: 0.242 local terms energy: -885.517336 where: bonds (distance) C4'-P energy: -154.691 bonds (distance) P-C4' energy: -154.106 flat angles C4'-P-C4' energy: -187.903 flat angles P-C4'-P energy: -134.371 tors. eta vs tors. theta energy: -254.446 Dist. restrs. and SS energy: 49.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -2683.260110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2683.260110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2725.797219 (E_RNA) where: Base-Base interactions energy: -1898.788 where: short stacking energy: -782.430 Base-Backbone interact. energy: -1.356 local terms energy: -825.653143 where: bonds (distance) C4'-P energy: -131.294 bonds (distance) P-C4' energy: -150.519 flat angles C4'-P-C4' energy: -181.626 flat angles P-C4'-P energy: -126.324 tors. eta vs tors. theta energy: -235.891 Dist. restrs. and SS energy: 42.537 (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: 382 Temperature: 1.100000 Total energy: -2620.030599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2620.030599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2666.309806 (E_RNA) where: Base-Base interactions energy: -1895.577 where: short stacking energy: -788.390 Base-Backbone interact. energy: 0.750 local terms energy: -771.482137 where: bonds (distance) C4'-P energy: -121.421 bonds (distance) P-C4' energy: -131.600 flat angles C4'-P-C4' energy: -172.671 flat angles P-C4'-P energy: -94.014 tors. eta vs tors. theta energy: -251.775 Dist. restrs. and SS energy: 46.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -2585.320671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2585.320671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2639.456946 (E_RNA) where: Base-Base interactions energy: -1829.309 where: short stacking energy: -749.428 Base-Backbone interact. energy: 3.594 local terms energy: -813.741523 where: bonds (distance) C4'-P energy: -130.913 bonds (distance) P-C4' energy: -148.301 flat angles C4'-P-C4' energy: -173.297 flat angles P-C4'-P energy: -120.730 tors. eta vs tors. theta energy: -240.501 Dist. restrs. and SS energy: 54.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -2364.051960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2364.051960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2415.834160 (E_RNA) where: Base-Base interactions energy: -1682.256 where: short stacking energy: -700.774 Base-Backbone interact. energy: -1.534 local terms energy: -732.044051 where: bonds (distance) C4'-P energy: -130.166 bonds (distance) P-C4' energy: -148.127 flat angles C4'-P-C4' energy: -154.479 flat angles P-C4'-P energy: -86.787 tors. eta vs tors. theta energy: -212.486 Dist. restrs. and SS energy: 51.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -2266.333795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.333795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2321.850625 (E_RNA) where: Base-Base interactions energy: -1587.070 where: short stacking energy: -632.014 Base-Backbone interact. energy: 6.855 local terms energy: -741.636140 where: bonds (distance) C4'-P energy: -139.189 bonds (distance) P-C4' energy: -135.423 flat angles C4'-P-C4' energy: -165.443 flat angles P-C4'-P energy: -109.461 tors. eta vs tors. theta energy: -192.120 Dist. restrs. and SS energy: 55.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -2057.635377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.635377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.151086 (E_RNA) where: Base-Base interactions energy: -1441.054 where: short stacking energy: -610.296 Base-Backbone interact. energy: -1.009 local terms energy: -676.088040 where: bonds (distance) C4'-P energy: -129.534 bonds (distance) P-C4' energy: -128.973 flat angles C4'-P-C4' energy: -149.457 flat angles P-C4'-P energy: -92.483 tors. eta vs tors. theta energy: -175.640 Dist. restrs. and SS energy: 60.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -1940.666556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.666556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.392169 (E_RNA) where: Base-Base interactions energy: -1387.306 where: short stacking energy: -532.850 Base-Backbone interact. energy: 2.135 local terms energy: -609.221685 where: bonds (distance) C4'-P energy: -125.833 bonds (distance) P-C4' energy: -111.538 flat angles C4'-P-C4' energy: -149.218 flat angles P-C4'-P energy: -73.935 tors. eta vs tors. theta energy: -148.697 Dist. restrs. and SS energy: 53.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -3029.124850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3029.124850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3073.871926 (E_RNA) where: Base-Base interactions energy: -2157.796 where: short stacking energy: -893.599 Base-Backbone interact. energy: 0.496 local terms energy: -916.572074 where: bonds (distance) C4'-P energy: -146.684 bonds (distance) P-C4' energy: -156.044 flat angles C4'-P-C4' energy: -199.686 flat angles P-C4'-P energy: -133.978 tors. eta vs tors. theta energy: -280.180 Dist. restrs. and SS energy: 44.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -2904.730464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2904.730464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2950.702690 (E_RNA) where: Base-Base interactions energy: -2037.485 where: short stacking energy: -861.392 Base-Backbone interact. energy: -3.054 local terms energy: -910.164044 where: bonds (distance) C4'-P energy: -171.398 bonds (distance) P-C4' energy: -162.223 flat angles C4'-P-C4' energy: -170.755 flat angles P-C4'-P energy: -135.611 tors. eta vs tors. theta energy: -270.178 Dist. restrs. and SS energy: 45.972 (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: 383 Temperature: 1.000000 Total energy: -2768.777978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2768.777978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2821.783007 (E_RNA) where: Base-Base interactions energy: -1958.565 where: short stacking energy: -834.808 Base-Backbone interact. energy: 2.464 local terms energy: -865.682510 where: bonds (distance) C4'-P energy: -146.341 bonds (distance) P-C4' energy: -150.728 flat angles C4'-P-C4' energy: -186.581 flat angles P-C4'-P energy: -119.472 tors. eta vs tors. theta energy: -262.560 Dist. restrs. and SS energy: 53.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -2679.459232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2679.459232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2729.151525 (E_RNA) where: Base-Base interactions energy: -1868.748 where: short stacking energy: -784.389 Base-Backbone interact. energy: -3.826 local terms energy: -856.578318 where: bonds (distance) C4'-P energy: -144.863 bonds (distance) P-C4' energy: -151.490 flat angles C4'-P-C4' energy: -183.869 flat angles P-C4'-P energy: -124.359 tors. eta vs tors. theta energy: -251.997 Dist. restrs. and SS energy: 49.692 (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: 6 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -2619.632322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2619.632322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2666.448428 (E_RNA) where: Base-Base interactions energy: -1862.438 where: short stacking energy: -784.240 Base-Backbone interact. energy: -3.617 local terms energy: -800.393534 where: bonds (distance) C4'-P energy: -137.649 bonds (distance) P-C4' energy: -144.403 flat angles C4'-P-C4' energy: -173.311 flat angles P-C4'-P energy: -113.609 tors. eta vs tors. theta energy: -231.422 Dist. restrs. and SS energy: 46.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -2573.965345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2573.965345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2632.529815 (E_RNA) where: Base-Base interactions energy: -1836.094 where: short stacking energy: -754.757 Base-Backbone interact. energy: -0.632 local terms energy: -795.803166 where: bonds (distance) C4'-P energy: -129.372 bonds (distance) P-C4' energy: -132.608 flat angles C4'-P-C4' energy: -173.414 flat angles P-C4'-P energy: -118.169 tors. eta vs tors. theta energy: -242.241 Dist. restrs. and SS energy: 58.564 (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: 383 Temperature: 1.200000 Total energy: -2350.721942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2350.721942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2397.574191 (E_RNA) where: Base-Base interactions energy: -1641.940 where: short stacking energy: -708.899 Base-Backbone interact. energy: -4.995 local terms energy: -750.639044 where: bonds (distance) C4'-P energy: -118.581 bonds (distance) P-C4' energy: -146.589 flat angles C4'-P-C4' energy: -160.793 flat angles P-C4'-P energy: -116.088 tors. eta vs tors. theta energy: -208.589 Dist. restrs. and SS energy: 46.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -2295.679706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2295.679706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2345.081140 (E_RNA) where: Base-Base interactions energy: -1602.310 where: short stacking energy: -676.609 Base-Backbone interact. energy: -2.660 local terms energy: -740.110827 where: bonds (distance) C4'-P energy: -122.626 bonds (distance) P-C4' energy: -144.065 flat angles C4'-P-C4' energy: -156.037 flat angles P-C4'-P energy: -103.458 tors. eta vs tors. theta energy: -213.925 Dist. restrs. and SS energy: 49.401 (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: 10 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -2037.242945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.242945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.487819 (E_RNA) where: Base-Base interactions energy: -1459.081 where: short stacking energy: -618.697 Base-Backbone interact. energy: -4.824 local terms energy: -635.582129 where: bonds (distance) C4'-P energy: -122.582 bonds (distance) P-C4' energy: -101.948 flat angles C4'-P-C4' energy: -154.796 flat angles P-C4'-P energy: -84.557 tors. eta vs tors. theta energy: -171.700 Dist. restrs. and SS energy: 62.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -1969.133537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.133537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.192271 (E_RNA) where: Base-Base interactions energy: -1381.825 where: short stacking energy: -567.820 Base-Backbone interact. energy: 3.736 local terms energy: -648.103201 where: bonds (distance) C4'-P energy: -135.917 bonds (distance) P-C4' energy: -125.127 flat angles C4'-P-C4' energy: -140.917 flat angles P-C4'-P energy: -89.306 tors. eta vs tors. theta energy: -156.837 Dist. restrs. and SS energy: 57.059 (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: 3 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -3009.837801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3009.837801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3052.212449 (E_RNA) where: Base-Base interactions energy: -2151.443 where: short stacking energy: -896.406 Base-Backbone interact. energy: -5.621 local terms energy: -895.148184 where: bonds (distance) C4'-P energy: -162.195 bonds (distance) P-C4' energy: -156.097 flat angles C4'-P-C4' energy: -182.694 flat angles P-C4'-P energy: -124.807 tors. eta vs tors. theta energy: -269.355 Dist. restrs. and SS energy: 42.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -2874.362645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2874.362645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2917.480975 (E_RNA) where: Base-Base interactions energy: -2021.912 where: short stacking energy: -861.108 Base-Backbone interact. energy: -2.441 local terms energy: -893.127713 where: bonds (distance) C4'-P energy: -137.054 bonds (distance) P-C4' energy: -172.591 flat angles C4'-P-C4' energy: -187.632 flat angles P-C4'-P energy: -125.225 tors. eta vs tors. theta energy: -270.626 Dist. restrs. and SS energy: 43.118 (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: 5 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -2776.645211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2776.645211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2827.128774 (E_RNA) where: Base-Base interactions energy: -1958.188 where: short stacking energy: -826.721 Base-Backbone interact. energy: -1.523 local terms energy: -867.418205 where: bonds (distance) C4'-P energy: -155.954 bonds (distance) P-C4' energy: -156.299 flat angles C4'-P-C4' energy: -180.093 flat angles P-C4'-P energy: -120.665 tors. eta vs tors. theta energy: -254.407 Dist. restrs. and SS energy: 50.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -2696.187971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2696.187971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2744.965957 (E_RNA) where: Base-Base interactions energy: -1896.408 where: short stacking energy: -805.956 Base-Backbone interact. energy: -0.125 local terms energy: -848.433247 where: bonds (distance) C4'-P energy: -156.303 bonds (distance) P-C4' energy: -158.314 flat angles C4'-P-C4' energy: -175.941 flat angles P-C4'-P energy: -123.744 tors. eta vs tors. theta energy: -234.131 Dist. restrs. and SS energy: 48.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -2620.532768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2620.532768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2668.790397 (E_RNA) where: Base-Base interactions energy: -1900.868 where: short stacking energy: -791.866 Base-Backbone interact. energy: -1.723 local terms energy: -766.198839 where: bonds (distance) C4'-P energy: -111.720 bonds (distance) P-C4' energy: -131.660 flat angles C4'-P-C4' energy: -168.791 flat angles P-C4'-P energy: -114.269 tors. eta vs tors. theta energy: -239.759 Dist. restrs. and SS energy: 48.258 (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: 384 Temperature: 1.150000 Total energy: -2540.313212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2540.313212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2590.144748 (E_RNA) where: Base-Base interactions energy: -1810.576 where: short stacking energy: -750.665 Base-Backbone interact. energy: -2.166 local terms energy: -777.402799 where: bonds (distance) C4'-P energy: -120.343 bonds (distance) P-C4' energy: -138.668 flat angles C4'-P-C4' energy: -173.665 flat angles P-C4'-P energy: -112.042 tors. eta vs tors. theta energy: -232.685 Dist. restrs. and SS energy: 49.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -2338.914183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2338.914183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2388.368149 (E_RNA) where: Base-Base interactions energy: -1675.504 where: short stacking energy: -700.536 Base-Backbone interact. energy: -0.470 local terms energy: -712.393701 where: bonds (distance) C4'-P energy: -109.282 bonds (distance) P-C4' energy: -135.240 flat angles C4'-P-C4' energy: -165.609 flat angles P-C4'-P energy: -95.647 tors. eta vs tors. theta energy: -206.616 Dist. restrs. and SS energy: 49.454 (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: 4 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -2252.322802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.322802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2303.132054 (E_RNA) where: Base-Base interactions energy: -1591.627 where: short stacking energy: -645.466 Base-Backbone interact. energy: -1.283 local terms energy: -710.221769 where: bonds (distance) C4'-P energy: -126.861 bonds (distance) P-C4' energy: -140.893 flat angles C4'-P-C4' energy: -142.050 flat angles P-C4'-P energy: -102.648 tors. eta vs tors. theta energy: -197.770 Dist. restrs. and SS energy: 50.809 (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: 384 Temperature: 1.300000 Total energy: -1990.503733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.503733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.240389 (E_RNA) where: Base-Base interactions energy: -1393.729 where: short stacking energy: -552.633 Base-Backbone interact. energy: -0.989 local terms energy: -652.522961 where: bonds (distance) C4'-P energy: -130.410 bonds (distance) P-C4' energy: -124.497 flat angles C4'-P-C4' energy: -152.669 flat angles P-C4'-P energy: -100.003 tors. eta vs tors. theta energy: -144.944 Dist. restrs. and SS energy: 56.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -1931.249292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.249292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.052099 (E_RNA) where: Base-Base interactions energy: -1398.977 where: short stacking energy: -567.605 Base-Backbone interact. energy: -5.348 local terms energy: -598.727843 where: bonds (distance) C4'-P energy: -99.073 bonds (distance) P-C4' energy: -111.477 flat angles C4'-P-C4' energy: -139.320 flat angles P-C4'-P energy: -88.236 tors. eta vs tors. theta energy: -160.621 Dist. restrs. and SS energy: 71.803 (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: 3 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -3019.842650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3019.842650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3060.294600 (E_RNA) where: Base-Base interactions energy: -2173.753 where: short stacking energy: -911.612 Base-Backbone interact. energy: -2.829 local terms energy: -883.713190 where: bonds (distance) C4'-P energy: -142.743 bonds (distance) P-C4' energy: -148.176 flat angles C4'-P-C4' energy: -188.600 flat angles P-C4'-P energy: -129.201 tors. eta vs tors. theta energy: -274.993 Dist. restrs. and SS energy: 40.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -2887.876542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2887.876542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2932.972831 (E_RNA) where: Base-Base interactions energy: -2008.987 where: short stacking energy: -857.444 Base-Backbone interact. energy: -2.948 local terms energy: -921.037695 where: bonds (distance) C4'-P energy: -160.796 bonds (distance) P-C4' energy: -170.463 flat angles C4'-P-C4' energy: -191.688 flat angles P-C4'-P energy: -135.861 tors. eta vs tors. theta energy: -262.230 Dist. restrs. and SS energy: 45.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -2791.134974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2791.134974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2838.934934 (E_RNA) where: Base-Base interactions energy: -1954.421 where: short stacking energy: -836.383 Base-Backbone interact. energy: -1.346 local terms energy: -883.167873 where: bonds (distance) C4'-P energy: -148.367 bonds (distance) P-C4' energy: -156.574 flat angles C4'-P-C4' energy: -194.467 flat angles P-C4'-P energy: -121.381 tors. eta vs tors. theta energy: -262.378 Dist. restrs. and SS energy: 47.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -2700.602712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2700.602712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2756.574524 (E_RNA) where: Base-Base interactions energy: -1934.191 where: short stacking energy: -812.822 Base-Backbone interact. energy: -0.590 local terms energy: -821.793417 where: bonds (distance) C4'-P energy: -139.547 bonds (distance) P-C4' energy: -126.910 flat angles C4'-P-C4' energy: -194.812 flat angles P-C4'-P energy: -118.458 tors. eta vs tors. theta energy: -242.066 Dist. restrs. and SS energy: 55.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -2610.355779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2610.355779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2660.827606 (E_RNA) where: Base-Base interactions energy: -1881.663 where: short stacking energy: -788.832 Base-Backbone interact. energy: -3.986 local terms energy: -775.179369 where: bonds (distance) C4'-P energy: -107.330 bonds (distance) P-C4' energy: -135.444 flat angles C4'-P-C4' energy: -172.960 flat angles P-C4'-P energy: -133.678 tors. eta vs tors. theta energy: -225.767 Dist. restrs. and SS energy: 50.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -2534.301027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2534.301027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2584.393804 (E_RNA) where: Base-Base interactions energy: -1822.550 where: short stacking energy: -760.737 Base-Backbone interact. energy: -0.346 local terms energy: -761.497649 where: bonds (distance) C4'-P energy: -118.869 bonds (distance) P-C4' energy: -143.775 flat angles C4'-P-C4' energy: -159.339 flat angles P-C4'-P energy: -101.794 tors. eta vs tors. theta energy: -237.721 Dist. restrs. and SS energy: 50.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -2331.058620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2331.058620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2377.357717 (E_RNA) where: Base-Base interactions energy: -1640.881 where: short stacking energy: -684.985 Base-Backbone interact. energy: 0.751 local terms energy: -737.227587 where: bonds (distance) C4'-P energy: -129.329 bonds (distance) P-C4' energy: -129.227 flat angles C4'-P-C4' energy: -151.642 flat angles P-C4'-P energy: -112.856 tors. eta vs tors. theta energy: -214.174 Dist. restrs. and SS energy: 46.299 (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: 4 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -2193.732134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.732134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.967601 (E_RNA) where: Base-Base interactions energy: -1575.761 where: short stacking energy: -641.975 Base-Backbone interact. energy: -3.270 local terms energy: -663.936679 where: bonds (distance) C4'-P energy: -129.604 bonds (distance) P-C4' energy: -124.036 flat angles C4'-P-C4' energy: -146.144 flat angles P-C4'-P energy: -73.420 tors. eta vs tors. theta energy: -190.734 Dist. restrs. and SS energy: 49.235 (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: 385 Temperature: 1.300000 Total energy: -1972.798572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.798572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.678374 (E_RNA) where: Base-Base interactions energy: -1383.525 where: short stacking energy: -581.219 Base-Backbone interact. energy: 7.432 local terms energy: -643.584915 where: bonds (distance) C4'-P energy: -141.696 bonds (distance) P-C4' energy: -116.108 flat angles C4'-P-C4' energy: -134.059 flat angles P-C4'-P energy: -74.578 tors. eta vs tors. theta energy: -177.144 Dist. restrs. and SS energy: 46.880 (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: 9 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -1859.068491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.068491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.445145 (E_RNA) where: Base-Base interactions energy: -1312.020 where: short stacking energy: -541.014 Base-Backbone interact. energy: -0.051 local terms energy: -601.374601 where: bonds (distance) C4'-P energy: -106.035 bonds (distance) P-C4' energy: -131.608 flat angles C4'-P-C4' energy: -149.413 flat angles P-C4'-P energy: -67.140 tors. eta vs tors. theta energy: -147.179 Dist. restrs. and SS energy: 54.377 (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: 3 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -3004.517078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3004.517078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3049.867247 (E_RNA) where: Base-Base interactions energy: -2135.587 where: short stacking energy: -910.291 Base-Backbone interact. energy: -1.860 local terms energy: -912.419642 where: bonds (distance) C4'-P energy: -161.597 bonds (distance) P-C4' energy: -162.244 flat angles C4'-P-C4' energy: -180.373 flat angles P-C4'-P energy: -131.825 tors. eta vs tors. theta energy: -276.381 Dist. restrs. and SS energy: 45.350 (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: 1 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -2877.840044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2877.840044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2924.401381 (E_RNA) where: Base-Base interactions energy: -2039.165 where: short stacking energy: -850.710 Base-Backbone interact. energy: 0.352 local terms energy: -885.588242 where: bonds (distance) C4'-P energy: -140.535 bonds (distance) P-C4' energy: -154.716 flat angles C4'-P-C4' energy: -189.647 flat angles P-C4'-P energy: -133.415 tors. eta vs tors. theta energy: -267.275 Dist. restrs. and SS energy: 46.561 (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: 5 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -2787.697319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2787.697319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2838.036539 (E_RNA) where: Base-Base interactions energy: -1976.493 where: short stacking energy: -840.792 Base-Backbone interact. energy: 1.663 local terms energy: -863.207034 where: bonds (distance) C4'-P energy: -162.503 bonds (distance) P-C4' energy: -149.902 flat angles C4'-P-C4' energy: -182.229 flat angles P-C4'-P energy: -123.898 tors. eta vs tors. theta energy: -244.676 Dist. restrs. and SS energy: 50.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -2713.995582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2713.995582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2767.160547 (E_RNA) where: Base-Base interactions energy: -1932.846 where: short stacking energy: -806.751 Base-Backbone interact. energy: -0.653 local terms energy: -833.661095 where: bonds (distance) C4'-P energy: -135.292 bonds (distance) P-C4' energy: -149.116 flat angles C4'-P-C4' energy: -173.045 flat angles P-C4'-P energy: -120.884 tors. eta vs tors. theta energy: -255.323 Dist. restrs. and SS energy: 53.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -2614.605474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2614.605474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2666.371052 (E_RNA) where: Base-Base interactions energy: -1864.193 where: short stacking energy: -764.069 Base-Backbone interact. energy: -1.755 local terms energy: -800.423203 where: bonds (distance) C4'-P energy: -131.681 bonds (distance) P-C4' energy: -142.715 flat angles C4'-P-C4' energy: -177.701 flat angles P-C4'-P energy: -107.815 tors. eta vs tors. theta energy: -240.511 Dist. restrs. and SS energy: 51.766 (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: 8 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -2534.235815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2534.235815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2586.573810 (E_RNA) where: Base-Base interactions energy: -1831.148 where: short stacking energy: -759.558 Base-Backbone interact. energy: -2.520 local terms energy: -752.905467 where: bonds (distance) C4'-P energy: -102.616 bonds (distance) P-C4' energy: -132.747 flat angles C4'-P-C4' energy: -161.621 flat angles P-C4'-P energy: -113.829 tors. eta vs tors. theta energy: -242.093 Dist. restrs. and SS energy: 52.338 (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: 2 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -2342.180031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2342.180031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2389.704497 (E_RNA) where: Base-Base interactions energy: -1624.352 where: short stacking energy: -706.170 Base-Backbone interact. energy: 2.179 local terms energy: -767.530882 where: bonds (distance) C4'-P energy: -132.576 bonds (distance) P-C4' energy: -136.074 flat angles C4'-P-C4' energy: -170.127 flat angles P-C4'-P energy: -109.788 tors. eta vs tors. theta energy: -218.966 Dist. restrs. and SS energy: 47.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -2194.140108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.140108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.796029 (E_RNA) where: Base-Base interactions energy: -1562.898 where: short stacking energy: -646.179 Base-Backbone interact. energy: -0.913 local terms energy: -682.985495 where: bonds (distance) C4'-P energy: -126.024 bonds (distance) P-C4' energy: -121.728 flat angles C4'-P-C4' energy: -159.035 flat angles P-C4'-P energy: -85.571 tors. eta vs tors. theta energy: -190.628 Dist. restrs. and SS energy: 52.656 (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: 10 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -1995.611448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.611448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.585543 (E_RNA) where: Base-Base interactions energy: -1382.540 where: short stacking energy: -562.727 Base-Backbone interact. energy: -4.158 local terms energy: -652.887418 where: bonds (distance) C4'-P energy: -115.766 bonds (distance) P-C4' energy: -139.499 flat angles C4'-P-C4' energy: -142.259 flat angles P-C4'-P energy: -87.789 tors. eta vs tors. theta energy: -167.574 Dist. restrs. and SS energy: 43.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -1914.577657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.577657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.497327 (E_RNA) where: Base-Base interactions energy: -1331.843 where: short stacking energy: -540.993 Base-Backbone interact. energy: 1.716 local terms energy: -643.370212 where: bonds (distance) C4'-P energy: -126.899 bonds (distance) P-C4' energy: -130.477 flat angles C4'-P-C4' energy: -156.059 flat angles P-C4'-P energy: -75.660 tors. eta vs tors. theta energy: -154.275 Dist. restrs. and SS energy: 58.920 (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: 3 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -2996.496026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2996.496026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3040.150032 (E_RNA) where: Base-Base interactions energy: -2123.918 where: short stacking energy: -886.193 Base-Backbone interact. energy: -2.644 local terms energy: -913.587595 where: bonds (distance) C4'-P energy: -163.837 bonds (distance) P-C4' energy: -150.607 flat angles C4'-P-C4' energy: -183.380 flat angles P-C4'-P energy: -139.557 tors. eta vs tors. theta energy: -276.207 Dist. restrs. and SS energy: 43.654 (S_DIST_RNA) chem. 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: -2833.531208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2833.531208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2880.087121 (E_RNA) where: Base-Base interactions energy: -1993.851 where: short stacking energy: -861.073 Base-Backbone interact. energy: -2.239 local terms energy: -883.997110 where: bonds (distance) C4'-P energy: -149.678 bonds (distance) P-C4' energy: -160.463 flat angles C4'-P-C4' energy: -185.962 flat angles P-C4'-P energy: -117.035 tors. eta vs tors. theta energy: -270.859 Dist. restrs. and SS energy: 46.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -2754.129950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2754.129950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2801.419974 (E_RNA) where: Base-Base interactions energy: -1957.159 where: short stacking energy: -838.896 Base-Backbone interact. energy: -3.867 local terms energy: -840.393775 where: bonds (distance) C4'-P energy: -125.473 bonds (distance) P-C4' energy: -149.750 flat angles C4'-P-C4' energy: -176.436 flat angles P-C4'-P energy: -122.396 tors. eta vs tors. theta energy: -266.339 Dist. restrs. and SS energy: 47.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -2697.095812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2697.095812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2748.892145 (E_RNA) where: Base-Base interactions energy: -1904.786 where: short stacking energy: -794.840 Base-Backbone interact. energy: -1.984 local terms energy: -842.121414 where: bonds (distance) C4'-P energy: -165.448 bonds (distance) P-C4' energy: -144.920 flat angles C4'-P-C4' energy: -167.284 flat angles P-C4'-P energy: -111.011 tors. eta vs tors. theta energy: -253.459 Dist. restrs. and SS energy: 51.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -2628.080838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2628.080838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2674.457685 (E_RNA) where: Base-Base interactions energy: -1876.753 where: short stacking energy: -784.807 Base-Backbone interact. energy: 0.925 local terms energy: -798.629108 where: bonds (distance) C4'-P energy: -123.159 bonds (distance) P-C4' energy: -144.222 flat angles C4'-P-C4' energy: -173.059 flat angles P-C4'-P energy: -110.457 tors. eta vs tors. theta energy: -247.732 Dist. restrs. and SS energy: 46.377 (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: 8 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -2500.530382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2500.530382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2550.679751 (E_RNA) where: Base-Base interactions energy: -1802.775 where: short stacking energy: -758.378 Base-Backbone interact. energy: -0.104 local terms energy: -747.800781 where: bonds (distance) C4'-P energy: -148.533 bonds (distance) P-C4' energy: -126.132 flat angles C4'-P-C4' energy: -156.550 flat angles P-C4'-P energy: -88.361 tors. eta vs tors. theta energy: -228.225 Dist. restrs. and SS energy: 50.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -2280.086092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.086092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.029834 (E_RNA) where: Base-Base interactions energy: -1600.537 where: short stacking energy: -686.126 Base-Backbone interact. energy: -4.115 local terms energy: -718.377705 where: bonds (distance) C4'-P energy: -124.393 bonds (distance) P-C4' energy: -149.681 flat angles C4'-P-C4' energy: -150.281 flat angles P-C4'-P energy: -86.614 tors. eta vs tors. theta energy: -207.408 Dist. restrs. and SS energy: 42.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -2183.387584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.387584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.595756 (E_RNA) where: Base-Base interactions energy: -1550.203 where: short stacking energy: -613.509 Base-Backbone interact. energy: -3.943 local terms energy: -683.450514 where: bonds (distance) C4'-P energy: -115.362 bonds (distance) P-C4' energy: -138.150 flat angles C4'-P-C4' energy: -144.607 flat angles P-C4'-P energy: -98.744 tors. eta vs tors. theta energy: -186.588 Dist. restrs. and SS energy: 54.208 (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: 10 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -1964.563539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.563539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.448832 (E_RNA) where: Base-Base interactions energy: -1371.340 where: short stacking energy: -560.911 Base-Backbone interact. energy: -5.277 local terms energy: -639.831401 where: bonds (distance) C4'-P energy: -109.154 bonds (distance) P-C4' energy: -125.341 flat angles C4'-P-C4' energy: -134.757 flat angles P-C4'-P energy: -100.346 tors. eta vs tors. theta energy: -170.233 Dist. restrs. and SS energy: 51.885 (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: 9 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -1920.018849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.018849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.619281 (E_RNA) where: Base-Base interactions energy: -1360.565 where: short stacking energy: -556.061 Base-Backbone interact. energy: -2.883 local terms energy: -615.170994 where: bonds (distance) C4'-P energy: -115.271 bonds (distance) P-C4' energy: -103.638 flat angles C4'-P-C4' energy: -156.010 flat angles P-C4'-P energy: -97.710 tors. eta vs tors. theta energy: -142.542 Dist. restrs. and SS energy: 58.600 (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: 388 Temperature: 0.900000 Total energy: -2994.515110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2994.515110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3040.205368 (E_RNA) where: Base-Base interactions energy: -2119.617 where: short stacking energy: -892.959 Base-Backbone interact. energy: -1.470 local terms energy: -919.118294 where: bonds (distance) C4'-P energy: -159.158 bonds (distance) P-C4' energy: -159.273 flat angles C4'-P-C4' energy: -190.962 flat angles P-C4'-P energy: -127.675 tors. eta vs tors. theta energy: -282.051 Dist. restrs. and SS energy: 45.690 (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: 1 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -2907.433877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2907.433877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2955.612818 (E_RNA) where: Base-Base interactions energy: -2039.831 where: short stacking energy: -873.538 Base-Backbone interact. energy: -1.349 local terms energy: -914.432990 where: bonds (distance) C4'-P energy: -163.601 bonds (distance) P-C4' energy: -148.768 flat angles C4'-P-C4' energy: -198.249 flat angles P-C4'-P energy: -129.023 tors. eta vs tors. theta energy: -274.791 Dist. restrs. and SS energy: 48.179 (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: 5 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -2813.667279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2813.667279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2858.519861 (E_RNA) where: Base-Base interactions energy: -1975.317 where: short stacking energy: -840.145 Base-Backbone interact. energy: -2.349 local terms energy: -880.853311 where: bonds (distance) C4'-P energy: -149.024 bonds (distance) P-C4' energy: -160.485 flat angles C4'-P-C4' energy: -181.075 flat angles P-C4'-P energy: -122.553 tors. eta vs tors. theta energy: -267.716 Dist. restrs. and SS energy: 44.853 (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: 7 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -2701.056346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2701.056346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2747.847808 (E_RNA) where: Base-Base interactions energy: -1906.024 where: short stacking energy: -804.486 Base-Backbone interact. energy: -2.074 local terms energy: -839.749380 where: bonds (distance) C4'-P energy: -146.950 bonds (distance) P-C4' energy: -151.248 flat angles C4'-P-C4' energy: -181.012 flat angles P-C4'-P energy: -115.957 tors. eta vs tors. theta energy: -244.581 Dist. restrs. and SS energy: 46.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -2632.912265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2632.912265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2682.574260 (E_RNA) where: Base-Base interactions energy: -1880.621 where: short stacking energy: -793.079 Base-Backbone interact. energy: -0.821 local terms energy: -801.133017 where: bonds (distance) C4'-P energy: -124.685 bonds (distance) P-C4' energy: -137.283 flat angles C4'-P-C4' energy: -179.949 flat angles P-C4'-P energy: -111.780 tors. eta vs tors. theta energy: -247.436 Dist. restrs. and SS energy: 49.662 (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: 8 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -2538.828387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2538.828387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2587.304152 (E_RNA) where: Base-Base interactions energy: -1808.347 where: short stacking energy: -761.444 Base-Backbone interact. energy: -1.312 local terms energy: -777.645052 where: bonds (distance) C4'-P energy: -136.558 bonds (distance) P-C4' energy: -130.025 flat angles C4'-P-C4' energy: -170.892 flat angles P-C4'-P energy: -101.365 tors. eta vs tors. theta energy: -238.806 Dist. restrs. and SS energy: 48.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -2319.830665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.830665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2374.872832 (E_RNA) where: Base-Base interactions energy: -1664.032 where: short stacking energy: -688.721 Base-Backbone interact. energy: -3.587 local terms energy: -707.253000 where: bonds (distance) C4'-P energy: -130.964 bonds (distance) P-C4' energy: -122.428 flat angles C4'-P-C4' energy: -150.912 flat angles P-C4'-P energy: -104.119 tors. eta vs tors. theta energy: -198.830 Dist. restrs. and SS energy: 55.042 (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: 4 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -2210.697818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.697818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2271.731121 (E_RNA) where: Base-Base interactions energy: -1568.458 where: short stacking energy: -646.326 Base-Backbone interact. energy: 2.646 local terms energy: -705.918469 where: bonds (distance) C4'-P energy: -130.467 bonds (distance) P-C4' energy: -144.839 flat angles C4'-P-C4' energy: -161.380 flat angles P-C4'-P energy: -87.082 tors. eta vs tors. theta energy: -182.150 Dist. restrs. and SS energy: 61.033 (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: 10 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -1954.929140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.929140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.521361 (E_RNA) where: Base-Base interactions energy: -1384.539 where: short stacking energy: -574.658 Base-Backbone interact. energy: 2.700 local terms energy: -624.682397 where: bonds (distance) C4'-P energy: -128.668 bonds (distance) P-C4' energy: -127.369 flat angles C4'-P-C4' energy: -145.600 flat angles P-C4'-P energy: -78.645 tors. eta vs tors. theta energy: -144.400 Dist. restrs. and SS energy: 51.592 (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: 9 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -1870.537446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.537446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.804390 (E_RNA) where: Base-Base interactions energy: -1317.305 where: short stacking energy: -537.718 Base-Backbone interact. energy: 0.287 local terms energy: -610.786963 where: bonds (distance) C4'-P energy: -116.274 bonds (distance) P-C4' energy: -134.481 flat angles C4'-P-C4' energy: -138.900 flat angles P-C4'-P energy: -81.250 tors. eta vs tors. theta energy: -139.882 Dist. restrs. and SS energy: 57.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -3018.463066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3018.463066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3068.086201 (E_RNA) where: Base-Base interactions energy: -2119.927 where: short stacking energy: -881.171 Base-Backbone interact. energy: -1.774 local terms energy: -946.385036 where: bonds (distance) C4'-P energy: -158.718 bonds (distance) P-C4' energy: -183.218 flat angles C4'-P-C4' energy: -193.008 flat angles P-C4'-P energy: -130.597 tors. eta vs tors. theta energy: -280.845 Dist. restrs. and SS energy: 49.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -2880.010830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2880.010830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2924.237571 (E_RNA) where: Base-Base interactions energy: -1994.734 where: short stacking energy: -859.627 Base-Backbone interact. energy: -3.030 local terms energy: -926.474181 where: bonds (distance) C4'-P energy: -151.639 bonds (distance) P-C4' energy: -167.067 flat angles C4'-P-C4' energy: -199.598 flat angles P-C4'-P energy: -138.152 tors. eta vs tors. theta energy: -270.018 Dist. restrs. and SS energy: 44.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -2764.298433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2764.298433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2809.847157 (E_RNA) where: Base-Base interactions energy: -1958.447 where: short stacking energy: -841.689 Base-Backbone interact. energy: 1.271 local terms energy: -852.671227 where: bonds (distance) C4'-P energy: -148.501 bonds (distance) P-C4' energy: -164.530 flat angles C4'-P-C4' energy: -181.646 flat angles P-C4'-P energy: -106.047 tors. eta vs tors. theta energy: -251.947 Dist. restrs. and SS energy: 45.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -2680.743856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2680.743856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2726.195053 (E_RNA) where: Base-Base interactions energy: -1906.119 where: short stacking energy: -786.831 Base-Backbone interact. energy: -3.145 local terms energy: -816.931366 where: bonds (distance) C4'-P energy: -133.628 bonds (distance) P-C4' energy: -168.558 flat angles C4'-P-C4' energy: -172.632 flat angles P-C4'-P energy: -108.950 tors. eta vs tors. theta energy: -233.163 Dist. restrs. and SS energy: 45.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -2634.919136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2634.919136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2689.884179 (E_RNA) where: Base-Base interactions energy: -1864.665 where: short stacking energy: -790.133 Base-Backbone interact. energy: -3.431 local terms energy: -821.788394 where: bonds (distance) C4'-P energy: -135.404 bonds (distance) P-C4' energy: -143.081 flat angles C4'-P-C4' energy: -177.560 flat angles P-C4'-P energy: -117.572 tors. eta vs tors. theta energy: -248.172 Dist. restrs. and SS energy: 54.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -2561.252060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2561.252060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2616.630301 (E_RNA) where: Base-Base interactions energy: -1824.262 where: short stacking energy: -753.969 Base-Backbone interact. energy: -2.132 local terms energy: -790.237099 where: bonds (distance) C4'-P energy: -119.156 bonds (distance) P-C4' energy: -139.618 flat angles C4'-P-C4' energy: -164.559 flat angles P-C4'-P energy: -117.490 tors. eta vs tors. theta energy: -249.414 Dist. restrs. and SS energy: 55.378 (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: 2 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -2352.552649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2352.552649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2399.711701 (E_RNA) where: Base-Base interactions energy: -1617.824 where: short stacking energy: -686.233 Base-Backbone interact. energy: -0.451 local terms energy: -781.437056 where: bonds (distance) C4'-P energy: -141.587 bonds (distance) P-C4' energy: -137.630 flat angles C4'-P-C4' energy: -169.939 flat angles P-C4'-P energy: -115.008 tors. eta vs tors. theta energy: -217.273 Dist. restrs. and SS energy: 47.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -2173.026379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.026379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.660284 (E_RNA) where: Base-Base interactions energy: -1508.257 where: short stacking energy: -635.710 Base-Backbone interact. energy: 0.833 local terms energy: -715.236462 where: bonds (distance) C4'-P energy: -133.681 bonds (distance) P-C4' energy: -146.900 flat angles C4'-P-C4' energy: -159.920 flat angles P-C4'-P energy: -92.954 tors. eta vs tors. theta energy: -181.781 Dist. restrs. and SS energy: 49.634 (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: 389 Temperature: 1.300000 Total energy: -2069.809416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.809416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.759133 (E_RNA) where: Base-Base interactions energy: -1464.956 where: short stacking energy: -588.668 Base-Backbone interact. energy: 1.220 local terms energy: -657.023139 where: bonds (distance) C4'-P energy: -132.980 bonds (distance) P-C4' energy: -119.145 flat angles C4'-P-C4' energy: -133.596 flat angles P-C4'-P energy: -100.484 tors. eta vs tors. theta energy: -170.818 Dist. restrs. and SS energy: 50.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -1974.231055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.231055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.782515 (E_RNA) where: Base-Base interactions energy: -1390.329 where: short stacking energy: -575.814 Base-Backbone interact. energy: 1.439 local terms energy: -639.892178 where: bonds (distance) C4'-P energy: -113.930 bonds (distance) P-C4' energy: -150.185 flat angles C4'-P-C4' energy: -155.357 flat angles P-C4'-P energy: -62.670 tors. eta vs tors. theta energy: -157.750 Dist. restrs. and SS energy: 54.551 (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: 3 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -2980.871609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2980.871609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3026.648876 (E_RNA) where: Base-Base interactions energy: -2099.034 where: short stacking energy: -879.636 Base-Backbone interact. energy: -3.928 local terms energy: -923.686726 where: bonds (distance) C4'-P energy: -158.738 bonds (distance) P-C4' energy: -155.554 flat angles C4'-P-C4' energy: -201.235 flat angles P-C4'-P energy: -128.400 tors. eta vs tors. theta energy: -279.760 Dist. restrs. and SS energy: 45.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -2871.352532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2871.352532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2915.960264 (E_RNA) where: Base-Base interactions energy: -1998.493 where: short stacking energy: -836.859 Base-Backbone interact. energy: -3.940 local terms energy: -913.527216 where: bonds (distance) C4'-P energy: -156.586 bonds (distance) P-C4' energy: -174.684 flat angles C4'-P-C4' energy: -179.371 flat angles P-C4'-P energy: -127.147 tors. eta vs tors. theta energy: -275.739 Dist. restrs. and SS energy: 44.608 (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: 5 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -2762.460230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2762.460230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2805.992240 (E_RNA) where: Base-Base interactions energy: -1944.691 where: short stacking energy: -841.089 Base-Backbone interact. energy: -2.795 local terms energy: -858.506082 where: bonds (distance) C4'-P energy: -155.803 bonds (distance) P-C4' energy: -152.286 flat angles C4'-P-C4' energy: -170.848 flat angles P-C4'-P energy: -130.397 tors. eta vs tors. theta energy: -249.172 Dist. restrs. and SS energy: 43.532 (S_DIST_RNA) chem. 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: -2728.900351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2728.900351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2778.146195 (E_RNA) where: Base-Base interactions energy: -1923.897 where: short stacking energy: -794.531 Base-Backbone interact. energy: -1.262 local terms energy: -852.987175 where: bonds (distance) C4'-P energy: -154.501 bonds (distance) P-C4' energy: -153.128 flat angles C4'-P-C4' energy: -176.608 flat angles P-C4'-P energy: -124.841 tors. eta vs tors. theta energy: -243.909 Dist. restrs. and SS energy: 49.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -2597.474992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2597.474992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2642.618425 (E_RNA) where: Base-Base interactions energy: -1839.752 where: short stacking energy: -770.353 Base-Backbone interact. energy: -4.551 local terms energy: -798.315580 where: bonds (distance) C4'-P energy: -157.583 bonds (distance) P-C4' energy: -144.726 flat angles C4'-P-C4' energy: -162.640 flat angles P-C4'-P energy: -108.493 tors. eta vs tors. theta energy: -224.874 Dist. restrs. and SS energy: 45.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -2593.458788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2593.458788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2645.099055 (E_RNA) where: Base-Base interactions energy: -1845.344 where: short stacking energy: -780.618 Base-Backbone interact. energy: -1.695 local terms energy: -798.059604 where: bonds (distance) C4'-P energy: -129.038 bonds (distance) P-C4' energy: -131.724 flat angles C4'-P-C4' energy: -168.365 flat angles P-C4'-P energy: -118.230 tors. eta vs tors. theta energy: -250.703 Dist. restrs. and SS energy: 51.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -2332.924340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.924340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2378.520348 (E_RNA) where: Base-Base interactions energy: -1651.399 where: short stacking energy: -684.693 Base-Backbone interact. energy: -2.392 local terms energy: -724.729236 where: bonds (distance) C4'-P energy: -126.561 bonds (distance) P-C4' energy: -107.686 flat angles C4'-P-C4' energy: -170.519 flat angles P-C4'-P energy: -100.109 tors. eta vs tors. theta energy: -219.854 Dist. restrs. and SS energy: 45.596 (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: 4 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -2276.024619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.024619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2329.699545 (E_RNA) where: Base-Base interactions energy: -1606.370 where: short stacking energy: -668.122 Base-Backbone interact. energy: -2.690 local terms energy: -720.639492 where: bonds (distance) C4'-P energy: -144.782 bonds (distance) P-C4' energy: -146.333 flat angles C4'-P-C4' energy: -152.174 flat angles P-C4'-P energy: -74.662 tors. eta vs tors. theta energy: -202.688 Dist. restrs. and SS energy: 53.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -1986.780158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.780158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.209253 (E_RNA) where: Base-Base interactions energy: -1414.571 where: short stacking energy: -596.404 Base-Backbone interact. energy: 2.781 local terms energy: -626.419555 where: bonds (distance) C4'-P energy: -133.512 bonds (distance) P-C4' energy: -127.701 flat angles C4'-P-C4' energy: -134.388 flat angles P-C4'-P energy: -85.525 tors. eta vs tors. theta energy: -145.293 Dist. restrs. and SS energy: 51.429 (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: 10 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -1917.175586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.175586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.261694 (E_RNA) where: Base-Base interactions energy: -1339.247 where: short stacking energy: -547.281 Base-Backbone interact. energy: -3.335 local terms energy: -628.679752 where: bonds (distance) C4'-P energy: -125.730 bonds (distance) P-C4' energy: -118.515 flat angles C4'-P-C4' energy: -150.516 flat angles P-C4'-P energy: -79.394 tors. eta vs tors. theta energy: -154.524 Dist. restrs. and SS energy: 54.086 (S_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: -3023.111737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3023.111737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3064.153885 (E_RNA) where: Base-Base interactions energy: -2139.073 where: short stacking energy: -892.096 Base-Backbone interact. energy: -6.773 local terms energy: -918.307944 where: bonds (distance) C4'-P energy: -153.064 bonds (distance) P-C4' energy: -165.557 flat angles C4'-P-C4' energy: -199.403 flat angles P-C4'-P energy: -122.247 tors. eta vs tors. theta energy: -278.036 Dist. restrs. and SS energy: 41.042 (S_DIST_RNA) chem. 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: -2869.921680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2869.921680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2918.607698 (E_RNA) where: Base-Base interactions energy: -2022.791 where: short stacking energy: -859.027 Base-Backbone interact. energy: -2.633 local terms energy: -893.183967 where: bonds (distance) C4'-P energy: -157.387 bonds (distance) P-C4' energy: -155.419 flat angles C4'-P-C4' energy: -183.539 flat angles P-C4'-P energy: -128.134 tors. eta vs tors. theta energy: -268.705 Dist. restrs. and SS energy: 48.686 (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: 5 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -2789.380723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2789.380723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2836.740230 (E_RNA) where: Base-Base interactions energy: -1963.716 where: short stacking energy: -834.330 Base-Backbone interact. energy: -1.820 local terms energy: -871.203997 where: bonds (distance) C4'-P energy: -148.167 bonds (distance) P-C4' energy: -155.079 flat angles C4'-P-C4' energy: -178.434 flat angles P-C4'-P energy: -127.924 tors. eta vs tors. theta energy: -261.599 Dist. restrs. and SS energy: 47.360 (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: 6 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -2724.076660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2724.076660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2769.558587 (E_RNA) where: Base-Base interactions energy: -1933.172 where: short stacking energy: -783.141 Base-Backbone interact. energy: -2.270 local terms energy: -834.116335 where: bonds (distance) C4'-P energy: -141.029 bonds (distance) P-C4' energy: -146.782 flat angles C4'-P-C4' energy: -184.752 flat angles P-C4'-P energy: -117.113 tors. eta vs tors. theta energy: -244.440 Dist. restrs. and SS energy: 45.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -2593.659062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2593.659062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2643.341718 (E_RNA) where: Base-Base interactions energy: -1857.466 where: short stacking energy: -779.000 Base-Backbone interact. energy: -0.996 local terms energy: -784.880155 where: bonds (distance) C4'-P energy: -122.599 bonds (distance) P-C4' energy: -140.294 flat angles C4'-P-C4' energy: -168.877 flat angles P-C4'-P energy: -118.508 tors. eta vs tors. theta energy: -234.603 Dist. restrs. and SS energy: 49.683 (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: 391 Temperature: 1.150000 Total energy: -2600.630229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2600.630229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2660.906512 (E_RNA) where: Base-Base interactions energy: -1850.737 where: short stacking energy: -769.520 Base-Backbone interact. energy: -2.987 local terms energy: -807.181830 where: bonds (distance) C4'-P energy: -129.260 bonds (distance) P-C4' energy: -150.362 flat angles C4'-P-C4' energy: -168.149 flat angles P-C4'-P energy: -109.251 tors. eta vs tors. theta energy: -250.159 Dist. restrs. and SS energy: 60.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -2329.369549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.369549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2377.863704 (E_RNA) where: Base-Base interactions energy: -1621.342 where: short stacking energy: -702.154 Base-Backbone interact. energy: -1.962 local terms energy: -754.559145 where: bonds (distance) C4'-P energy: -132.396 bonds (distance) P-C4' energy: -131.496 flat angles C4'-P-C4' energy: -173.342 flat angles P-C4'-P energy: -104.109 tors. eta vs tors. theta energy: -213.215 Dist. restrs. and SS energy: 48.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -2299.377622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.377622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2360.749037 (E_RNA) where: Base-Base interactions energy: -1659.075 where: short stacking energy: -669.546 Base-Backbone interact. energy: -3.252 local terms energy: -698.421359 where: bonds (distance) C4'-P energy: -125.183 bonds (distance) P-C4' energy: -104.032 flat angles C4'-P-C4' energy: -158.522 flat angles P-C4'-P energy: -100.584 tors. eta vs tors. theta energy: -210.100 Dist. restrs. and SS energy: 61.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -2058.924959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.924959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.509811 (E_RNA) where: Base-Base interactions energy: -1450.855 where: short stacking energy: -608.804 Base-Backbone interact. energy: -4.035 local terms energy: -664.619138 where: bonds (distance) C4'-P energy: -111.549 bonds (distance) P-C4' energy: -129.984 flat angles C4'-P-C4' energy: -152.728 flat angles P-C4'-P energy: -92.576 tors. eta vs tors. theta energy: -177.782 Dist. restrs. and SS energy: 60.585 (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: 391 Temperature: 1.350000 Total energy: -1917.699184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.699184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.226281 (E_RNA) where: Base-Base interactions energy: -1337.414 where: short stacking energy: -561.900 Base-Backbone interact. energy: 6.018 local terms energy: -646.830744 where: bonds (distance) C4'-P energy: -125.391 bonds (distance) P-C4' energy: -134.114 flat angles C4'-P-C4' energy: -141.704 flat angles P-C4'-P energy: -95.577 tors. eta vs tors. theta energy: -150.043 Dist. restrs. and SS energy: 60.527 (S_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: -3002.512388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3002.512388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3047.431909 (E_RNA) where: Base-Base interactions energy: -2131.713 where: short stacking energy: -898.323 Base-Backbone interact. energy: -6.191 local terms energy: -909.528169 where: bonds (distance) C4'-P energy: -157.368 bonds (distance) P-C4' energy: -150.725 flat angles C4'-P-C4' energy: -195.965 flat angles P-C4'-P energy: -135.419 tors. eta vs tors. theta energy: -270.051 Dist. restrs. and SS energy: 44.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -2882.475418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2882.475418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2929.376796 (E_RNA) where: Base-Base interactions energy: -2032.600 where: short stacking energy: -880.149 Base-Backbone interact. energy: -0.572 local terms energy: -896.204493 where: bonds (distance) C4'-P energy: -160.391 bonds (distance) P-C4' energy: -151.203 flat angles C4'-P-C4' energy: -184.049 flat angles P-C4'-P energy: -128.270 tors. eta vs tors. theta energy: -272.291 Dist. restrs. and SS energy: 46.901 (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: 5 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -2799.222164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2799.222164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2842.933093 (E_RNA) where: Base-Base interactions energy: -1964.582 where: short stacking energy: -857.366 Base-Backbone interact. energy: -2.642 local terms energy: -875.709106 where: bonds (distance) C4'-P energy: -162.947 bonds (distance) P-C4' energy: -139.868 flat angles C4'-P-C4' energy: -184.958 flat angles P-C4'-P energy: -122.875 tors. eta vs tors. theta energy: -265.062 Dist. restrs. and SS energy: 43.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -2697.965180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2697.965180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2743.093801 (E_RNA) where: Base-Base interactions energy: -1911.001 where: short stacking energy: -808.444 Base-Backbone interact. energy: -2.411 local terms energy: -829.682418 where: bonds (distance) C4'-P energy: -129.982 bonds (distance) P-C4' energy: -140.564 flat angles C4'-P-C4' energy: -176.291 flat angles P-C4'-P energy: -131.760 tors. eta vs tors. theta energy: -251.084 Dist. restrs. and SS energy: 45.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -2595.889589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2595.889589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2645.430035 (E_RNA) where: Base-Base interactions energy: -1862.817 where: short stacking energy: -789.956 Base-Backbone interact. energy: -0.273 local terms energy: -782.339674 where: bonds (distance) C4'-P energy: -126.684 bonds (distance) P-C4' energy: -129.284 flat angles C4'-P-C4' energy: -178.905 flat angles P-C4'-P energy: -116.129 tors. eta vs tors. theta energy: -231.338 Dist. restrs. and SS energy: 49.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -2579.392886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2579.392886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2628.630489 (E_RNA) where: Base-Base interactions energy: -1826.064 where: short stacking energy: -772.374 Base-Backbone interact. energy: 1.391 local terms energy: -803.957773 where: bonds (distance) C4'-P energy: -142.879 bonds (distance) P-C4' energy: -152.807 flat angles C4'-P-C4' energy: -160.110 flat angles P-C4'-P energy: -108.574 tors. eta vs tors. theta energy: -239.589 Dist. restrs. and SS energy: 49.238 (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: 392 Temperature: 1.200000 Total energy: -2360.444268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2360.444268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2407.090613 (E_RNA) where: Base-Base interactions energy: -1669.759 where: short stacking energy: -716.647 Base-Backbone interact. energy: -1.876 local terms energy: -735.455945 where: bonds (distance) C4'-P energy: -122.181 bonds (distance) P-C4' energy: -149.595 flat angles C4'-P-C4' energy: -145.275 flat angles P-C4'-P energy: -102.840 tors. eta vs tors. theta energy: -215.565 Dist. restrs. and SS energy: 46.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -2263.284273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2263.284273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2314.623701 (E_RNA) where: Base-Base interactions energy: -1616.629 where: short stacking energy: -667.329 Base-Backbone interact. energy: 0.733 local terms energy: -698.727629 where: bonds (distance) C4'-P energy: -127.449 bonds (distance) P-C4' energy: -135.454 flat angles C4'-P-C4' energy: -138.062 flat angles P-C4'-P energy: -94.560 tors. eta vs tors. theta energy: -203.203 Dist. restrs. and SS energy: 51.339 (S_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: 392 Temperature: 1.300000 Total energy: -2029.529470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.529470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.750129 (E_RNA) where: Base-Base interactions energy: -1438.106 where: short stacking energy: -584.017 Base-Backbone interact. energy: 0.259 local terms energy: -665.902887 where: bonds (distance) C4'-P energy: -131.069 bonds (distance) P-C4' energy: -127.646 flat angles C4'-P-C4' energy: -133.867 flat angles P-C4'-P energy: -100.221 tors. eta vs tors. theta energy: -173.100 Dist. restrs. and SS energy: 74.221 (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: 392 Temperature: 1.350000 Total energy: -1879.008906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.008906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.949475 (E_RNA) where: Base-Base interactions energy: -1330.620 where: short stacking energy: -536.900 Base-Backbone interact. energy: -2.358 local terms energy: -605.971527 where: bonds (distance) C4'-P energy: -130.431 bonds (distance) P-C4' energy: -117.778 flat angles C4'-P-C4' energy: -110.035 flat angles P-C4'-P energy: -98.695 tors. eta vs tors. theta energy: -149.033 Dist. restrs. and SS energy: 59.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -3005.039099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3005.039099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3048.340353 (E_RNA) where: Base-Base interactions energy: -2125.287 where: short stacking energy: -888.861 Base-Backbone interact. energy: -5.536 local terms energy: -917.516666 where: bonds (distance) C4'-P energy: -163.074 bonds (distance) P-C4' energy: -158.846 flat angles C4'-P-C4' energy: -190.299 flat angles P-C4'-P energy: -135.865 tors. eta vs tors. theta energy: -269.432 Dist. restrs. and SS energy: 43.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -2900.951937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2900.951937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2944.692954 (E_RNA) where: Base-Base interactions energy: -2013.257 where: short stacking energy: -866.389 Base-Backbone interact. energy: -2.230 local terms energy: -929.206612 where: bonds (distance) C4'-P energy: -157.137 bonds (distance) P-C4' energy: -164.572 flat angles C4'-P-C4' energy: -190.874 flat angles P-C4'-P energy: -141.308 tors. eta vs tors. theta energy: -275.315 Dist. restrs. and SS energy: 43.741 (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: 5 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -2754.396056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2754.396056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2795.385159 (E_RNA) where: Base-Base interactions energy: -1953.388 where: short stacking energy: -827.038 Base-Backbone interact. energy: -2.871 local terms energy: -839.125692 where: bonds (distance) C4'-P energy: -130.015 bonds (distance) P-C4' energy: -144.116 flat angles C4'-P-C4' energy: -176.003 flat angles P-C4'-P energy: -124.325 tors. eta vs tors. theta energy: -264.668 Dist. restrs. and SS energy: 40.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -2674.894152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2674.894152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2717.801924 (E_RNA) where: Base-Base interactions energy: -1893.663 where: short stacking energy: -790.373 Base-Backbone interact. energy: -4.556 local terms energy: -819.582285 where: bonds (distance) C4'-P energy: -151.753 bonds (distance) P-C4' energy: -145.185 flat angles C4'-P-C4' energy: -172.900 flat angles P-C4'-P energy: -109.552 tors. eta vs tors. theta energy: -240.191 Dist. restrs. and SS energy: 42.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -2621.938456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2621.938456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2673.460854 (E_RNA) where: Base-Base interactions energy: -1838.961 where: short stacking energy: -765.911 Base-Backbone interact. energy: -3.498 local terms energy: -831.001220 where: bonds (distance) C4'-P energy: -135.875 bonds (distance) P-C4' energy: -151.673 flat angles C4'-P-C4' energy: -175.937 flat angles P-C4'-P energy: -112.117 tors. eta vs tors. theta energy: -255.399 Dist. restrs. and SS energy: 51.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -2584.893225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2584.893225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2632.496134 (E_RNA) where: Base-Base interactions energy: -1859.706 where: short stacking energy: -783.461 Base-Backbone interact. energy: -2.660 local terms energy: -770.130507 where: bonds (distance) C4'-P energy: -133.918 bonds (distance) P-C4' energy: -131.802 flat angles C4'-P-C4' energy: -154.457 flat angles P-C4'-P energy: -100.938 tors. eta vs tors. theta energy: -249.016 Dist. restrs. and SS energy: 47.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -2345.129551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.129551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2397.550605 (E_RNA) where: Base-Base interactions energy: -1650.490 where: short stacking energy: -702.278 Base-Backbone interact. energy: -2.395 local terms energy: -744.666341 where: bonds (distance) C4'-P energy: -143.822 bonds (distance) P-C4' energy: -137.908 flat angles C4'-P-C4' energy: -150.316 flat angles P-C4'-P energy: -105.451 tors. eta vs tors. theta energy: -207.170 Dist. restrs. and SS energy: 52.421 (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: 393 Temperature: 1.250000 Total energy: -2285.971345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.971345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2345.312838 (E_RNA) where: Base-Base interactions energy: -1612.173 where: short stacking energy: -666.270 Base-Backbone interact. energy: -4.989 local terms energy: -728.151605 where: bonds (distance) C4'-P energy: -123.489 bonds (distance) P-C4' energy: -137.587 flat angles C4'-P-C4' energy: -149.040 flat angles P-C4'-P energy: -100.539 tors. eta vs tors. theta energy: -217.498 Dist. restrs. and SS energy: 59.341 (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: 9 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -2050.915515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.915515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.234457 (E_RNA) where: Base-Base interactions energy: -1471.510 where: short stacking energy: -617.905 Base-Backbone interact. energy: 0.368 local terms energy: -636.092640 where: bonds (distance) C4'-P energy: -114.111 bonds (distance) P-C4' energy: -121.277 flat angles C4'-P-C4' energy: -145.190 flat angles P-C4'-P energy: -90.756 tors. eta vs tors. theta energy: -164.759 Dist. restrs. and SS energy: 56.319 (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: 10 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -1840.300865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.300865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.112509 (E_RNA) where: Base-Base interactions energy: -1318.873 where: short stacking energy: -548.885 Base-Backbone interact. energy: 0.318 local terms energy: -595.557850 where: bonds (distance) C4'-P energy: -100.649 bonds (distance) P-C4' energy: -133.575 flat angles C4'-P-C4' energy: -129.799 flat angles P-C4'-P energy: -83.963 tors. eta vs tors. theta energy: -147.572 Dist. restrs. and SS energy: 73.812 (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: 3 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -3030.443630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3030.443630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3075.182101 (E_RNA) where: Base-Base interactions energy: -2154.539 where: short stacking energy: -922.926 Base-Backbone interact. energy: -5.361 local terms energy: -915.281852 where: bonds (distance) C4'-P energy: -173.126 bonds (distance) P-C4' energy: -148.733 flat angles C4'-P-C4' energy: -177.682 flat angles P-C4'-P energy: -133.711 tors. eta vs tors. theta energy: -282.030 Dist. restrs. and SS energy: 44.738 (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: -2860.137583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2860.137583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2903.936276 (E_RNA) where: Base-Base interactions energy: -1990.338 where: short stacking energy: -844.416 Base-Backbone interact. energy: -3.965 local terms energy: -909.633564 where: bonds (distance) C4'-P energy: -167.181 bonds (distance) P-C4' energy: -150.041 flat angles C4'-P-C4' energy: -199.663 flat angles P-C4'-P energy: -129.868 tors. eta vs tors. theta energy: -262.881 Dist. restrs. and SS energy: 43.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -2771.998867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2771.998867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2814.527419 (E_RNA) where: Base-Base interactions energy: -1952.159 where: short stacking energy: -839.651 Base-Backbone interact. energy: 0.133 local terms energy: -862.501582 where: bonds (distance) C4'-P energy: -166.138 bonds (distance) P-C4' energy: -152.218 flat angles C4'-P-C4' energy: -176.993 flat angles P-C4'-P energy: -110.737 tors. eta vs tors. theta energy: -256.415 Dist. restrs. and SS energy: 42.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -2721.281174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2721.281174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2765.721400 (E_RNA) where: Base-Base interactions energy: -1926.821 where: short stacking energy: -802.861 Base-Backbone interact. energy: 2.693 local terms energy: -841.593512 where: bonds (distance) C4'-P energy: -167.573 bonds (distance) P-C4' energy: -142.299 flat angles C4'-P-C4' energy: -184.367 flat angles P-C4'-P energy: -108.887 tors. eta vs tors. theta energy: -238.468 Dist. restrs. and SS energy: 44.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -2609.937492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2609.937492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2661.732023 (E_RNA) where: Base-Base interactions energy: -1876.257 where: short stacking energy: -791.564 Base-Backbone interact. energy: 1.467 local terms energy: -786.941986 where: bonds (distance) C4'-P energy: -128.747 bonds (distance) P-C4' energy: -138.283 flat angles C4'-P-C4' energy: -173.329 flat angles P-C4'-P energy: -107.816 tors. eta vs tors. theta energy: -238.766 Dist. restrs. and SS energy: 51.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -2550.988884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2550.988884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2604.758457 (E_RNA) where: Base-Base interactions energy: -1813.464 where: short stacking energy: -746.382 Base-Backbone interact. energy: -4.353 local terms energy: -786.941690 where: bonds (distance) C4'-P energy: -131.230 bonds (distance) P-C4' energy: -141.138 flat angles C4'-P-C4' energy: -164.797 flat angles P-C4'-P energy: -107.772 tors. eta vs tors. theta energy: -242.004 Dist. restrs. and SS energy: 53.770 (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: 2 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -2339.208576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2339.208576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2388.809892 (E_RNA) where: Base-Base interactions energy: -1640.946 where: short stacking energy: -694.874 Base-Backbone interact. energy: 0.023 local terms energy: -747.886641 where: bonds (distance) C4'-P energy: -133.136 bonds (distance) P-C4' energy: -149.060 flat angles C4'-P-C4' energy: -154.194 flat angles P-C4'-P energy: -106.967 tors. eta vs tors. theta energy: -204.530 Dist. restrs. and SS energy: 49.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -2255.533455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.533455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.477625 (E_RNA) where: Base-Base interactions energy: -1612.124 where: short stacking energy: -683.663 Base-Backbone interact. energy: -1.781 local terms energy: -694.573546 where: bonds (distance) C4'-P energy: -112.347 bonds (distance) P-C4' energy: -114.336 flat angles C4'-P-C4' energy: -162.164 flat angles P-C4'-P energy: -101.207 tors. eta vs tors. theta energy: -204.520 Dist. restrs. and SS energy: 52.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -2101.443412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.443412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.030444 (E_RNA) where: Base-Base interactions energy: -1496.897 where: short stacking energy: -613.369 Base-Backbone interact. energy: -2.296 local terms energy: -654.837521 where: bonds (distance) C4'-P energy: -132.054 bonds (distance) P-C4' energy: -119.200 flat angles C4'-P-C4' energy: -125.611 flat angles P-C4'-P energy: -90.396 tors. eta vs tors. theta energy: -187.577 Dist. restrs. and SS energy: 52.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -1839.093288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.093288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.991673 (E_RNA) where: Base-Base interactions energy: -1321.766 where: short stacking energy: -553.232 Base-Backbone interact. energy: -1.569 local terms energy: -574.657570 where: bonds (distance) C4'-P energy: -87.154 bonds (distance) P-C4' energy: -103.794 flat angles C4'-P-C4' energy: -152.252 flat angles P-C4'-P energy: -85.182 tors. eta vs tors. theta energy: -146.277 Dist. restrs. and SS energy: 58.898 (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: 3 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -3015.152841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3015.152841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3063.398003 (E_RNA) where: Base-Base interactions energy: -2112.629 where: short stacking energy: -875.442 Base-Backbone interact. energy: -1.012 local terms energy: -949.756380 where: bonds (distance) C4'-P energy: -161.600 bonds (distance) P-C4' energy: -176.784 flat angles C4'-P-C4' energy: -191.865 flat angles P-C4'-P energy: -131.639 tors. eta vs tors. theta energy: -287.868 Dist. restrs. and SS energy: 48.245 (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: 395 Temperature: 0.950000 Total energy: -2867.714600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2867.714600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2908.337005 (E_RNA) where: Base-Base interactions energy: -2026.861 where: short stacking energy: -875.200 Base-Backbone interact. energy: -0.987 local terms energy: -880.489165 where: bonds (distance) C4'-P energy: -155.238 bonds (distance) P-C4' energy: -154.774 flat angles C4'-P-C4' energy: -179.186 flat angles P-C4'-P energy: -128.094 tors. eta vs tors. theta energy: -263.198 Dist. restrs. and SS energy: 40.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -2783.755910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2783.755910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2828.101264 (E_RNA) where: Base-Base interactions energy: -1955.825 where: short stacking energy: -845.933 Base-Backbone interact. energy: -2.097 local terms energy: -870.179150 where: bonds (distance) C4'-P energy: -146.552 bonds (distance) P-C4' energy: -146.535 flat angles C4'-P-C4' energy: -189.830 flat angles P-C4'-P energy: -127.128 tors. eta vs tors. theta energy: -260.133 Dist. restrs. and SS energy: 44.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -2704.865693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2704.865693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2753.273811 (E_RNA) where: Base-Base interactions energy: -1905.733 where: short stacking energy: -792.648 Base-Backbone interact. energy: -2.315 local terms energy: -845.226421 where: bonds (distance) C4'-P energy: -135.962 bonds (distance) P-C4' energy: -164.662 flat angles C4'-P-C4' energy: -175.940 flat angles P-C4'-P energy: -116.761 tors. eta vs tors. theta energy: -251.901 Dist. restrs. and SS energy: 48.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -2625.492412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2625.492412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2678.458689 (E_RNA) where: Base-Base interactions energy: -1866.573 where: short stacking energy: -786.866 Base-Backbone interact. energy: -0.014 local terms energy: -811.872269 where: bonds (distance) C4'-P energy: -133.816 bonds (distance) P-C4' energy: -145.966 flat angles C4'-P-C4' energy: -172.030 flat angles P-C4'-P energy: -109.357 tors. eta vs tors. theta energy: -250.703 Dist. restrs. and SS energy: 52.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -2562.966690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2562.966690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2612.567344 (E_RNA) where: Base-Base interactions energy: -1840.222 where: short stacking energy: -768.657 Base-Backbone interact. energy: -2.023 local terms energy: -770.323178 where: bonds (distance) C4'-P energy: -128.571 bonds (distance) P-C4' energy: -147.902 flat angles C4'-P-C4' energy: -153.152 flat angles P-C4'-P energy: -105.616 tors. eta vs tors. theta energy: -235.082 Dist. restrs. and SS energy: 49.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -2341.997842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2341.997842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2403.257829 (E_RNA) where: Base-Base interactions energy: -1659.729 where: short stacking energy: -706.093 Base-Backbone interact. energy: -2.455 local terms energy: -741.073439 where: bonds (distance) C4'-P energy: -124.909 bonds (distance) P-C4' energy: -134.673 flat angles C4'-P-C4' energy: -170.579 flat angles P-C4'-P energy: -97.758 tors. eta vs tors. theta energy: -213.154 Dist. restrs. and SS energy: 61.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -2254.704116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.704116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.312313 (E_RNA) where: Base-Base interactions energy: -1632.026 where: short stacking energy: -664.000 Base-Backbone interact. energy: -3.158 local terms energy: -677.128330 where: bonds (distance) C4'-P energy: -115.732 bonds (distance) P-C4' energy: -114.574 flat angles C4'-P-C4' energy: -153.966 flat angles P-C4'-P energy: -88.823 tors. eta vs tors. theta energy: -204.032 Dist. restrs. and SS energy: 57.608 (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: 9 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -2073.937404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.937404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.099473 (E_RNA) where: Base-Base interactions energy: -1465.800 where: short stacking energy: -619.773 Base-Backbone interact. energy: 5.117 local terms energy: -665.416353 where: bonds (distance) C4'-P energy: -146.063 bonds (distance) P-C4' energy: -120.996 flat angles C4'-P-C4' energy: -153.402 flat angles P-C4'-P energy: -75.965 tors. eta vs tors. theta energy: -168.989 Dist. restrs. and SS energy: 52.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -1812.798729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.798729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.827999 (E_RNA) where: Base-Base interactions energy: -1280.417 where: short stacking energy: -537.764 Base-Backbone interact. energy: 2.022 local terms energy: -588.433715 where: bonds (distance) C4'-P energy: -108.093 bonds (distance) P-C4' energy: -130.767 flat angles C4'-P-C4' energy: -120.503 flat angles P-C4'-P energy: -76.979 tors. eta vs tors. theta energy: -152.093 Dist. restrs. and SS energy: 54.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -3007.409481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3007.409481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3058.068187 (E_RNA) where: Base-Base interactions energy: -2138.903 where: short stacking energy: -889.936 Base-Backbone interact. energy: -4.887 local terms energy: -914.277571 where: bonds (distance) C4'-P energy: -157.668 bonds (distance) P-C4' energy: -169.019 flat angles C4'-P-C4' energy: -192.177 flat angles P-C4'-P energy: -119.550 tors. eta vs tors. theta energy: -275.864 Dist. restrs. and SS energy: 50.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -2876.936228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2876.936228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2924.138802 (E_RNA) where: Base-Base interactions energy: -2014.168 where: short stacking energy: -831.274 Base-Backbone interact. energy: -4.263 local terms energy: -905.707519 where: bonds (distance) C4'-P energy: -164.246 bonds (distance) P-C4' energy: -154.675 flat angles C4'-P-C4' energy: -198.643 flat angles P-C4'-P energy: -121.180 tors. eta vs tors. theta energy: -266.964 Dist. restrs. and SS energy: 47.203 (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: 5 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -2820.589837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2820.589837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2866.985708 (E_RNA) where: Base-Base interactions energy: -1971.319 where: short stacking energy: -875.897 Base-Backbone interact. energy: 0.041 local terms energy: -895.707417 where: bonds (distance) C4'-P energy: -164.337 bonds (distance) P-C4' energy: -160.113 flat angles C4'-P-C4' energy: -173.568 flat angles P-C4'-P energy: -121.797 tors. eta vs tors. theta energy: -275.892 Dist. restrs. and SS energy: 46.396 (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: 6 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -2703.234805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2703.234805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2749.701397 (E_RNA) where: Base-Base interactions energy: -1923.776 where: short stacking energy: -813.447 Base-Backbone interact. energy: 1.253 local terms energy: -827.177834 where: bonds (distance) C4'-P energy: -132.859 bonds (distance) P-C4' energy: -155.304 flat angles C4'-P-C4' energy: -171.046 flat angles P-C4'-P energy: -121.063 tors. eta vs tors. theta energy: -246.906 Dist. restrs. and SS energy: 46.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -2649.469036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2649.469036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2696.208809 (E_RNA) where: Base-Base interactions energy: -1873.438 where: short stacking energy: -781.187 Base-Backbone interact. energy: -1.477 local terms energy: -821.293366 where: bonds (distance) C4'-P energy: -136.870 bonds (distance) P-C4' energy: -141.590 flat angles C4'-P-C4' energy: -173.076 flat angles P-C4'-P energy: -132.285 tors. eta vs tors. theta energy: -237.472 Dist. restrs. and SS energy: 46.740 (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: 8 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -2564.599460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2564.599460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2607.605824 (E_RNA) where: Base-Base interactions energy: -1829.940 where: short stacking energy: -748.817 Base-Backbone interact. energy: 1.846 local terms energy: -779.512207 where: bonds (distance) C4'-P energy: -122.510 bonds (distance) P-C4' energy: -129.180 flat angles C4'-P-C4' energy: -169.231 flat angles P-C4'-P energy: -110.637 tors. eta vs tors. theta energy: -247.955 Dist. restrs. and SS energy: 43.006 (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: 2 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -2368.220284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.220284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2417.296387 (E_RNA) where: Base-Base interactions energy: -1687.643 where: short stacking energy: -703.464 Base-Backbone interact. energy: -0.648 local terms energy: -729.005505 where: bonds (distance) C4'-P energy: -112.988 bonds (distance) P-C4' energy: -144.995 flat angles C4'-P-C4' energy: -159.475 flat angles P-C4'-P energy: -100.735 tors. eta vs tors. theta energy: -210.811 Dist. restrs. and SS energy: 49.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -2288.888661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2288.888661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2339.744908 (E_RNA) where: Base-Base interactions energy: -1617.688 where: short stacking energy: -678.767 Base-Backbone interact. energy: -4.102 local terms energy: -717.955547 where: bonds (distance) C4'-P energy: -118.006 bonds (distance) P-C4' energy: -152.323 flat angles C4'-P-C4' energy: -143.447 flat angles P-C4'-P energy: -95.743 tors. eta vs tors. theta energy: -208.437 Dist. restrs. and SS energy: 50.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -2001.885500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.885500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.989496 (E_RNA) where: Base-Base interactions energy: -1424.913 where: short stacking energy: -609.865 Base-Backbone interact. energy: -1.510 local terms energy: -632.566655 where: bonds (distance) C4'-P energy: -104.958 bonds (distance) P-C4' energy: -111.160 flat angles C4'-P-C4' energy: -153.529 flat angles P-C4'-P energy: -87.298 tors. eta vs tors. theta energy: -175.622 Dist. restrs. and SS energy: 57.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -1881.316195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.316195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.685804 (E_RNA) where: Base-Base interactions energy: -1319.591 where: short stacking energy: -521.895 Base-Backbone interact. energy: 3.545 local terms energy: -616.640728 where: bonds (distance) C4'-P energy: -121.077 bonds (distance) P-C4' energy: -125.218 flat angles C4'-P-C4' energy: -140.776 flat angles P-C4'-P energy: -83.016 tors. eta vs tors. theta energy: -146.554 Dist. restrs. and SS energy: 51.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -3005.680689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3005.680689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3049.768819 (E_RNA) where: Base-Base interactions energy: -2108.363 where: short stacking energy: -902.931 Base-Backbone interact. energy: -2.385 local terms energy: -939.021449 where: bonds (distance) C4'-P energy: -157.889 bonds (distance) P-C4' energy: -164.693 flat angles C4'-P-C4' energy: -198.703 flat angles P-C4'-P energy: -132.850 tors. eta vs tors. theta energy: -284.887 Dist. restrs. and SS energy: 44.088 (S_DIST_RNA) chem. 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: -2904.806986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2904.806986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2954.773566 (E_RNA) where: Base-Base interactions energy: -2041.133 where: short stacking energy: -870.649 Base-Backbone interact. energy: 0.174 local terms energy: -913.814478 where: bonds (distance) C4'-P energy: -161.030 bonds (distance) P-C4' energy: -150.960 flat angles C4'-P-C4' energy: -194.231 flat angles P-C4'-P energy: -126.613 tors. eta vs tors. theta energy: -280.980 Dist. restrs. and SS energy: 49.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -2771.573174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2771.573174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2817.081225 (E_RNA) where: Base-Base interactions energy: -1934.449 where: short stacking energy: -821.467 Base-Backbone interact. energy: -0.422 local terms energy: -882.211098 where: bonds (distance) C4'-P energy: -157.023 bonds (distance) P-C4' energy: -157.660 flat angles C4'-P-C4' energy: -186.884 flat angles P-C4'-P energy: -114.793 tors. eta vs tors. theta energy: -265.851 Dist. restrs. and SS energy: 45.508 (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: 6 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -2708.955350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2708.955350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2762.766575 (E_RNA) where: Base-Base interactions energy: -1916.802 where: short stacking energy: -827.083 Base-Backbone interact. energy: -5.836 local terms energy: -840.129130 where: bonds (distance) C4'-P energy: -155.537 bonds (distance) P-C4' energy: -136.352 flat angles C4'-P-C4' energy: -172.183 flat angles P-C4'-P energy: -129.769 tors. eta vs tors. theta energy: -246.288 Dist. restrs. and SS energy: 53.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -2584.081331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2584.081331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2630.964127 (E_RNA) where: Base-Base interactions energy: -1814.574 where: short stacking energy: -770.886 Base-Backbone interact. energy: -2.048 local terms energy: -814.342407 where: bonds (distance) C4'-P energy: -141.852 bonds (distance) P-C4' energy: -157.851 flat angles C4'-P-C4' energy: -167.972 flat angles P-C4'-P energy: -109.961 tors. eta vs tors. theta energy: -236.707 Dist. restrs. and SS energy: 46.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -2599.151331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2599.151331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2642.489632 (E_RNA) where: Base-Base interactions energy: -1848.571 where: short stacking energy: -783.968 Base-Backbone interact. energy: -1.282 local terms energy: -792.636809 where: bonds (distance) C4'-P energy: -126.160 bonds (distance) P-C4' energy: -153.370 flat angles C4'-P-C4' energy: -168.928 flat angles P-C4'-P energy: -110.280 tors. eta vs tors. theta energy: -233.899 Dist. restrs. and SS energy: 43.338 (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: 2 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -2348.986744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2348.986744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2399.347513 (E_RNA) where: Base-Base interactions energy: -1642.612 where: short stacking energy: -703.032 Base-Backbone interact. energy: -2.842 local terms energy: -753.894176 where: bonds (distance) C4'-P energy: -131.000 bonds (distance) P-C4' energy: -137.271 flat angles C4'-P-C4' energy: -162.340 flat angles P-C4'-P energy: -100.345 tors. eta vs tors. theta energy: -222.938 Dist. restrs. and SS energy: 50.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -2196.996581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.996581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.445391 (E_RNA) where: Base-Base interactions energy: -1605.797 where: short stacking energy: -657.929 Base-Backbone interact. energy: -3.046 local terms energy: -651.602409 where: bonds (distance) C4'-P energy: -119.515 bonds (distance) P-C4' energy: -124.972 flat angles C4'-P-C4' energy: -136.537 flat angles P-C4'-P energy: -75.778 tors. eta vs tors. theta energy: -194.801 Dist. restrs. and SS energy: 63.449 (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: 9 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -2081.293986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.293986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.463706 (E_RNA) where: Base-Base interactions energy: -1459.577 where: short stacking energy: -586.988 Base-Backbone interact. energy: 5.304 local terms energy: -680.190710 where: bonds (distance) C4'-P energy: -127.011 bonds (distance) P-C4' energy: -118.930 flat angles C4'-P-C4' energy: -147.899 flat angles P-C4'-P energy: -103.822 tors. eta vs tors. theta energy: -182.529 Dist. restrs. and SS energy: 53.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -1887.406186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.406186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.697399 (E_RNA) where: Base-Base interactions energy: -1381.201 where: short stacking energy: -569.866 Base-Backbone interact. energy: -0.651 local terms energy: -561.844750 where: bonds (distance) C4'-P energy: -94.167 bonds (distance) P-C4' energy: -97.614 flat angles C4'-P-C4' energy: -133.328 flat angles P-C4'-P energy: -69.314 tors. eta vs tors. theta energy: -167.423 Dist. restrs. and SS energy: 56.291 (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: 398 Temperature: 0.900000 Total energy: -3032.461251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3032.461251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3078.254385 (E_RNA) where: Base-Base interactions energy: -2140.888 where: short stacking energy: -911.953 Base-Backbone interact. energy: -0.852 local terms energy: -936.513987 where: bonds (distance) C4'-P energy: -153.072 bonds (distance) P-C4' energy: -168.594 flat angles C4'-P-C4' energy: -193.724 flat angles P-C4'-P energy: -141.241 tors. eta vs tors. theta energy: -279.884 Dist. restrs. and SS energy: 45.793 (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: 398 Temperature: 0.950000 Total energy: -2877.281540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2877.281540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2920.287841 (E_RNA) where: Base-Base interactions energy: -2013.140 where: short stacking energy: -866.848 Base-Backbone interact. energy: -4.058 local terms energy: -903.089790 where: bonds (distance) C4'-P energy: -167.049 bonds (distance) P-C4' energy: -144.154 flat angles C4'-P-C4' energy: -189.710 flat angles P-C4'-P energy: -131.852 tors. eta vs tors. theta energy: -270.325 Dist. restrs. and SS energy: 43.006 (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: 5 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -2800.179876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2800.179876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2850.307617 (E_RNA) where: Base-Base interactions energy: -1944.952 where: short stacking energy: -835.154 Base-Backbone interact. energy: -2.640 local terms energy: -902.716242 where: bonds (distance) C4'-P energy: -151.337 bonds (distance) P-C4' energy: -163.040 flat angles C4'-P-C4' energy: -193.486 flat angles P-C4'-P energy: -131.663 tors. eta vs tors. theta energy: -263.190 Dist. restrs. and SS energy: 50.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -2677.341222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2677.341222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2723.923820 (E_RNA) where: Base-Base interactions energy: -1890.003 where: short stacking energy: -781.372 Base-Backbone interact. energy: 2.876 local terms energy: -836.796447 where: bonds (distance) C4'-P energy: -149.151 bonds (distance) P-C4' energy: -148.172 flat angles C4'-P-C4' energy: -173.153 flat angles P-C4'-P energy: -125.653 tors. eta vs tors. theta energy: -240.668 Dist. restrs. and SS energy: 46.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -2723.830714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2723.830714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2776.207178 (E_RNA) where: Base-Base interactions energy: -1908.455 where: short stacking energy: -788.130 Base-Backbone interact. energy: -3.838 local terms energy: -863.914161 where: bonds (distance) C4'-P energy: -143.449 bonds (distance) P-C4' energy: -158.546 flat angles C4'-P-C4' energy: -181.504 flat angles P-C4'-P energy: -124.841 tors. eta vs tors. theta energy: -255.574 Dist. restrs. and SS energy: 52.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -2543.217065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2543.217065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2593.522495 (E_RNA) where: Base-Base interactions energy: -1786.267 where: short stacking energy: -751.223 Base-Backbone interact. energy: -2.535 local terms energy: -804.720466 where: bonds (distance) C4'-P energy: -137.923 bonds (distance) P-C4' energy: -154.369 flat angles C4'-P-C4' energy: -167.125 flat angles P-C4'-P energy: -117.139 tors. eta vs tors. theta energy: -228.165 Dist. restrs. and SS energy: 50.305 (S_DIST_RNA) chem. 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: -2338.331943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2338.331943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2382.413905 (E_RNA) where: Base-Base interactions energy: -1637.772 where: short stacking energy: -699.357 Base-Backbone interact. energy: -3.456 local terms energy: -741.185610 where: bonds (distance) C4'-P energy: -136.956 bonds (distance) P-C4' energy: -140.638 flat angles C4'-P-C4' energy: -146.999 flat angles P-C4'-P energy: -107.271 tors. eta vs tors. theta energy: -209.322 Dist. restrs. and SS energy: 44.082 (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: 4 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -2192.995337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.995337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.938635 (E_RNA) where: Base-Base interactions energy: -1556.258 where: short stacking energy: -647.284 Base-Backbone interact. energy: -2.807 local terms energy: -681.874461 where: bonds (distance) C4'-P energy: -124.662 bonds (distance) P-C4' energy: -125.559 flat angles C4'-P-C4' energy: -133.532 flat angles P-C4'-P energy: -99.188 tors. eta vs tors. theta energy: -198.933 Dist. restrs. and SS energy: 47.943 (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: 9 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -2111.920238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.920238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.952074 (E_RNA) where: Base-Base interactions energy: -1502.092 where: short stacking energy: -636.318 Base-Backbone interact. energy: -1.429 local terms energy: -670.431607 where: bonds (distance) C4'-P energy: -119.570 bonds (distance) P-C4' energy: -141.565 flat angles C4'-P-C4' energy: -142.315 flat angles P-C4'-P energy: -89.043 tors. eta vs tors. theta energy: -177.938 Dist. restrs. and SS energy: 62.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -1839.087038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.087038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.400800 (E_RNA) where: Base-Base interactions energy: -1299.201 where: short stacking energy: -550.321 Base-Backbone interact. energy: -1.301 local terms energy: -596.898658 where: bonds (distance) C4'-P energy: -115.658 bonds (distance) P-C4' energy: -128.270 flat angles C4'-P-C4' energy: -116.151 flat angles P-C4'-P energy: -75.168 tors. eta vs tors. theta energy: -161.652 Dist. restrs. and SS energy: 58.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -3025.205764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3025.205764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3068.320538 (E_RNA) where: Base-Base interactions energy: -2144.773 where: short stacking energy: -902.041 Base-Backbone interact. energy: -2.175 local terms energy: -921.372666 where: bonds (distance) C4'-P energy: -155.984 bonds (distance) P-C4' energy: -157.479 flat angles C4'-P-C4' energy: -188.585 flat angles P-C4'-P energy: -136.924 tors. eta vs tors. theta energy: -282.400 Dist. restrs. and SS energy: 43.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -2870.241027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2870.241027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2919.810431 (E_RNA) where: Base-Base interactions energy: -1986.149 where: short stacking energy: -849.784 Base-Backbone interact. energy: -3.760 local terms energy: -929.901178 where: bonds (distance) C4'-P energy: -154.913 bonds (distance) P-C4' energy: -163.859 flat angles C4'-P-C4' energy: -195.683 flat angles P-C4'-P energy: -141.894 tors. eta vs tors. theta energy: -273.552 Dist. restrs. and SS energy: 49.569 (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: 1 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -2785.513880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2785.513880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2828.124028 (E_RNA) where: Base-Base interactions energy: -1935.582 where: short stacking energy: -828.463 Base-Backbone interact. energy: -2.857 local terms energy: -889.685019 where: bonds (distance) C4'-P energy: -158.000 bonds (distance) P-C4' energy: -158.555 flat angles C4'-P-C4' energy: -182.285 flat angles P-C4'-P energy: -119.189 tors. eta vs tors. theta energy: -271.656 Dist. restrs. and SS energy: 42.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -2723.180282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2723.180282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2772.379942 (E_RNA) where: Base-Base interactions energy: -1939.922 where: short stacking energy: -817.998 Base-Backbone interact. energy: -3.456 local terms energy: -829.002427 where: bonds (distance) C4'-P energy: -126.606 bonds (distance) P-C4' energy: -144.600 flat angles C4'-P-C4' energy: -179.402 flat angles P-C4'-P energy: -117.686 tors. eta vs tors. theta energy: -260.708 Dist. restrs. and SS energy: 49.200 (S_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: 399 Temperature: 1.100000 Total energy: -2649.561076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2649.561076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2702.703451 (E_RNA) where: Base-Base interactions energy: -1856.213 where: short stacking energy: -767.309 Base-Backbone interact. energy: 0.399 local terms energy: -846.889295 where: bonds (distance) C4'-P energy: -139.952 bonds (distance) P-C4' energy: -165.342 flat angles C4'-P-C4' energy: -171.421 flat angles P-C4'-P energy: -125.195 tors. eta vs tors. theta energy: -244.979 Dist. restrs. and SS energy: 53.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -2568.583976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2568.583976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2615.386969 (E_RNA) where: Base-Base interactions energy: -1813.794 where: short stacking energy: -775.898 Base-Backbone interact. energy: 0.301 local terms energy: -801.894303 where: bonds (distance) C4'-P energy: -153.247 bonds (distance) P-C4' energy: -127.934 flat angles C4'-P-C4' energy: -167.992 flat angles P-C4'-P energy: -105.658 tors. eta vs tors. theta energy: -247.063 Dist. restrs. and SS energy: 46.803 (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: 2 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -2314.640170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2314.640170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2368.693030 (E_RNA) where: Base-Base interactions energy: -1611.819 where: short stacking energy: -669.199 Base-Backbone interact. energy: -1.885 local terms energy: -754.989654 where: bonds (distance) C4'-P energy: -144.926 bonds (distance) P-C4' energy: -138.175 flat angles C4'-P-C4' energy: -155.430 flat angles P-C4'-P energy: -101.878 tors. eta vs tors. theta energy: -214.580 Dist. restrs. and SS energy: 54.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -2221.733773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.733773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2271.446033 (E_RNA) where: Base-Base interactions energy: -1573.881 where: short stacking energy: -651.264 Base-Backbone interact. energy: -0.347 local terms energy: -697.217790 where: bonds (distance) C4'-P energy: -136.496 bonds (distance) P-C4' energy: -128.515 flat angles C4'-P-C4' energy: -153.610 flat angles P-C4'-P energy: -84.791 tors. eta vs tors. theta energy: -193.806 Dist. restrs. and SS energy: 49.712 (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: 9 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -2039.834509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.834509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.049592 (E_RNA) where: Base-Base interactions energy: -1446.780 where: short stacking energy: -602.044 Base-Backbone interact. energy: 5.546 local terms energy: -653.815821 where: bonds (distance) C4'-P energy: -120.642 bonds (distance) P-C4' energy: -133.425 flat angles C4'-P-C4' energy: -138.087 flat angles P-C4'-P energy: -88.287 tors. eta vs tors. theta energy: -173.374 Dist. restrs. and SS energy: 55.215 (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: 399 Temperature: 1.350000 Total energy: -1845.825418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.825418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.090541 (E_RNA) where: Base-Base interactions energy: -1293.030 where: short stacking energy: -522.828 Base-Backbone interact. energy: 6.964 local terms energy: -626.024460 where: bonds (distance) C4'-P energy: -126.300 bonds (distance) P-C4' energy: -99.827 flat angles C4'-P-C4' energy: -151.196 flat angles P-C4'-P energy: -99.116 tors. eta vs tors. theta energy: -149.587 Dist. restrs. and SS energy: 66.265 (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: 3 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -3007.842608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3007.842608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3053.274607 (E_RNA) where: Base-Base interactions energy: -2122.845 where: short stacking energy: -902.602 Base-Backbone interact. energy: -1.258 local terms energy: -929.171599 where: bonds (distance) C4'-P energy: -167.115 bonds (distance) P-C4' energy: -161.034 flat angles C4'-P-C4' energy: -187.676 flat angles P-C4'-P energy: -127.869 tors. eta vs tors. theta energy: -285.477 Dist. restrs. and SS energy: 45.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -2842.663380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2842.663380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2888.080184 (E_RNA) where: Base-Base interactions energy: -2008.057 where: short stacking energy: -858.129 Base-Backbone interact. energy: -0.305 local terms energy: -879.718067 where: bonds (distance) C4'-P energy: -153.075 bonds (distance) P-C4' energy: -147.872 flat angles C4'-P-C4' energy: -183.828 flat angles P-C4'-P energy: -126.321 tors. eta vs tors. theta energy: -268.623 Dist. restrs. and SS energy: 45.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -2781.930680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2781.930680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2830.654037 (E_RNA) where: Base-Base interactions energy: -1944.451 where: short stacking energy: -842.919 Base-Backbone interact. energy: -1.851 local terms energy: -884.352176 where: bonds (distance) C4'-P energy: -157.136 bonds (distance) P-C4' energy: -161.900 flat angles C4'-P-C4' energy: -184.947 flat angles P-C4'-P energy: -121.843 tors. eta vs tors. theta energy: -258.526 Dist. restrs. and SS energy: 48.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -2772.024069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2772.024069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2813.954640 (E_RNA) where: Base-Base interactions energy: -1974.864 where: short stacking energy: -819.937 Base-Backbone interact. energy: 3.377 local terms energy: -842.467460 where: bonds (distance) C4'-P energy: -146.593 bonds (distance) P-C4' energy: -152.154 flat angles C4'-P-C4' energy: -176.786 flat angles P-C4'-P energy: -115.213 tors. eta vs tors. theta energy: -251.722 Dist. restrs. and SS energy: 41.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -2649.449565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2649.449565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2695.550545 (E_RNA) where: Base-Base interactions energy: -1872.954 where: short stacking energy: -779.719 Base-Backbone interact. energy: -2.439 local terms energy: -820.157544 where: bonds (distance) C4'-P energy: -127.053 bonds (distance) P-C4' energy: -147.789 flat angles C4'-P-C4' energy: -179.544 flat angles P-C4'-P energy: -118.090 tors. eta vs tors. theta energy: -247.682 Dist. restrs. and SS energy: 46.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -2577.237560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2577.237560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2628.363079 (E_RNA) where: Base-Base interactions energy: -1812.260 where: short stacking energy: -732.751 Base-Backbone interact. energy: -1.438 local terms energy: -814.665346 where: bonds (distance) C4'-P energy: -138.102 bonds (distance) P-C4' energy: -145.010 flat angles C4'-P-C4' energy: -170.699 flat angles P-C4'-P energy: -124.554 tors. eta vs tors. theta energy: -236.300 Dist. restrs. and SS energy: 51.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -2330.261811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2330.261811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2378.090176 (E_RNA) where: Base-Base interactions energy: -1641.520 where: short stacking energy: -718.846 Base-Backbone interact. energy: -2.430 local terms energy: -734.140023 where: bonds (distance) C4'-P energy: -127.553 bonds (distance) P-C4' energy: -139.044 flat angles C4'-P-C4' energy: -164.236 flat angles P-C4'-P energy: -94.866 tors. eta vs tors. theta energy: -208.441 Dist. restrs. and SS energy: 47.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -2184.642972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.642972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.650522 (E_RNA) where: Base-Base interactions energy: -1574.893 where: short stacking energy: -632.927 Base-Backbone interact. energy: 3.530 local terms energy: -664.287492 where: bonds (distance) C4'-P energy: -122.300 bonds (distance) P-C4' energy: -126.299 flat angles C4'-P-C4' energy: -147.508 flat angles P-C4'-P energy: -80.593 tors. eta vs tors. theta energy: -187.588 Dist. restrs. and SS energy: 51.008 (S_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: 400 Temperature: 1.300000 Total energy: -2065.583404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.583404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.266749 (E_RNA) where: Base-Base interactions energy: -1488.256 where: short stacking energy: -609.235 Base-Backbone interact. energy: -0.069 local terms energy: -631.941085 where: bonds (distance) C4'-P energy: -135.983 bonds (distance) P-C4' energy: -86.874 flat angles C4'-P-C4' energy: -143.277 flat angles P-C4'-P energy: -90.999 tors. eta vs tors. theta energy: -174.808 Dist. restrs. and SS energy: 54.683 (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: 400 Temperature: 1.350000 Total energy: -1881.492685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.492685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.338391 (E_RNA) where: Base-Base interactions energy: -1335.752 where: short stacking energy: -561.273 Base-Backbone interact. energy: -0.428 local terms energy: -601.158038 where: bonds (distance) C4'-P energy: -119.373 bonds (distance) P-C4' energy: -121.923 flat angles C4'-P-C4' energy: -132.016 flat angles P-C4'-P energy: -74.607 tors. eta vs tors. theta energy: -153.238 Dist. restrs. and SS energy: 55.846 (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: 3 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -2993.582662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2993.582662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3040.837434 (E_RNA) where: Base-Base interactions energy: -2107.474 where: short stacking energy: -883.525 Base-Backbone interact. energy: -1.859 local terms energy: -931.504727 where: bonds (distance) C4'-P energy: -164.575 bonds (distance) P-C4' energy: -175.326 flat angles C4'-P-C4' energy: -189.897 flat angles P-C4'-P energy: -124.194 tors. eta vs tors. theta energy: -277.513 Dist. restrs. and SS energy: 47.255 (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: 5 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -2862.865721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2862.865721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2906.706583 (E_RNA) where: Base-Base interactions energy: -1992.160 where: short stacking energy: -862.791 Base-Backbone interact. energy: -3.415 local terms energy: -911.131235 where: bonds (distance) C4'-P energy: -145.564 bonds (distance) P-C4' energy: -153.286 flat angles C4'-P-C4' energy: -196.853 flat angles P-C4'-P energy: -135.744 tors. eta vs tors. theta energy: -279.685 Dist. restrs. and SS energy: 43.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -2814.690949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2814.690949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2862.577675 (E_RNA) where: Base-Base interactions energy: -1997.208 where: short stacking energy: -851.486 Base-Backbone interact. energy: 2.005 local terms energy: -867.374458 where: bonds (distance) C4'-P energy: -149.489 bonds (distance) P-C4' energy: -150.732 flat angles C4'-P-C4' energy: -174.371 flat angles P-C4'-P energy: -133.970 tors. eta vs tors. theta energy: -258.812 Dist. restrs. and SS energy: 47.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -2718.328988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2718.328988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2764.011701 (E_RNA) where: Base-Base interactions energy: -1916.221 where: short stacking energy: -836.476 Base-Backbone interact. energy: -4.463 local terms energy: -843.328093 where: bonds (distance) C4'-P energy: -109.513 bonds (distance) P-C4' energy: -174.144 flat angles C4'-P-C4' energy: -187.238 flat angles P-C4'-P energy: -116.580 tors. eta vs tors. theta energy: -255.853 Dist. restrs. and SS energy: 45.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -2646.740767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2646.740767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2696.229413 (E_RNA) where: Base-Base interactions energy: -1883.171 where: short stacking energy: -780.278 Base-Backbone interact. energy: 2.233 local terms energy: -815.290617 where: bonds (distance) C4'-P energy: -136.834 bonds (distance) P-C4' energy: -143.969 flat angles C4'-P-C4' energy: -177.295 flat angles P-C4'-P energy: -117.710 tors. eta vs tors. theta energy: -239.483 Dist. restrs. and SS energy: 49.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -2565.794379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2565.794379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2613.183198 (E_RNA) where: Base-Base interactions energy: -1826.644 where: short stacking energy: -751.561 Base-Backbone interact. energy: 2.118 local terms energy: -788.657344 where: bonds (distance) C4'-P energy: -144.124 bonds (distance) P-C4' energy: -127.249 flat angles C4'-P-C4' energy: -172.698 flat angles P-C4'-P energy: -104.048 tors. eta vs tors. theta energy: -240.539 Dist. restrs. and SS energy: 47.389 (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: 401 Temperature: 1.200000 Total energy: -2334.269116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2334.269116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2387.704549 (E_RNA) where: Base-Base interactions energy: -1643.727 where: short stacking energy: -696.488 Base-Backbone interact. energy: -1.475 local terms energy: -742.502690 where: bonds (distance) C4'-P energy: -132.770 bonds (distance) P-C4' energy: -125.498 flat angles C4'-P-C4' energy: -168.998 flat angles P-C4'-P energy: -104.434 tors. eta vs tors. theta energy: -210.803 Dist. restrs. and SS energy: 53.435 (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: 4 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -2149.990756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.990756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.686017 (E_RNA) where: Base-Base interactions energy: -1493.812 where: short stacking energy: -619.362 Base-Backbone interact. energy: 0.984 local terms energy: -718.858130 where: bonds (distance) C4'-P energy: -127.870 bonds (distance) P-C4' energy: -143.174 flat angles C4'-P-C4' energy: -157.994 flat angles P-C4'-P energy: -103.869 tors. eta vs tors. theta energy: -185.951 Dist. restrs. and SS energy: 61.695 (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: 9 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -2018.263878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.263878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.826150 (E_RNA) where: Base-Base interactions energy: -1414.445 where: short stacking energy: -583.577 Base-Backbone interact. energy: 2.220 local terms energy: -663.601114 where: bonds (distance) C4'-P energy: -137.570 bonds (distance) P-C4' energy: -124.918 flat angles C4'-P-C4' energy: -145.564 flat angles P-C4'-P energy: -89.224 tors. eta vs tors. theta energy: -166.326 Dist. restrs. and SS energy: 57.562 (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: 401 Temperature: 1.350000 Total energy: -1848.330373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.330373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.041590 (E_RNA) where: Base-Base interactions energy: -1323.634 where: short stacking energy: -540.117 Base-Backbone interact. energy: -1.803 local terms energy: -601.604576 where: bonds (distance) C4'-P energy: -137.621 bonds (distance) P-C4' energy: -116.271 flat angles C4'-P-C4' energy: -137.732 flat angles P-C4'-P energy: -68.738 tors. eta vs tors. theta energy: -141.242 Dist. restrs. and SS energy: 78.711 (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: 3 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -2998.447022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2998.447022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3046.889664 (E_RNA) where: Base-Base interactions energy: -2118.574 where: short stacking energy: -881.981 Base-Backbone interact. energy: -5.563 local terms energy: -922.752976 where: bonds (distance) C4'-P energy: -160.468 bonds (distance) P-C4' energy: -160.742 flat angles C4'-P-C4' energy: -187.376 flat angles P-C4'-P energy: -138.252 tors. eta vs tors. theta energy: -275.914 Dist. restrs. and SS energy: 48.443 (S_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: 402 Temperature: 0.950000 Total energy: -2855.938069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2855.938069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2898.810563 (E_RNA) where: Base-Base interactions energy: -2025.236 where: short stacking energy: -865.195 Base-Backbone interact. energy: -1.469 local terms energy: -872.106415 where: bonds (distance) C4'-P energy: -149.968 bonds (distance) P-C4' energy: -135.687 flat angles C4'-P-C4' energy: -180.273 flat angles P-C4'-P energy: -139.727 tors. eta vs tors. theta energy: -266.452 Dist. restrs. and SS energy: 42.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -2800.058203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2800.058203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2852.153815 (E_RNA) where: Base-Base interactions energy: -1982.187 where: short stacking energy: -844.601 Base-Backbone interact. energy: 2.325 local terms energy: -872.290969 where: bonds (distance) C4'-P energy: -143.882 bonds (distance) P-C4' energy: -154.403 flat angles C4'-P-C4' energy: -187.206 flat angles P-C4'-P energy: -122.216 tors. eta vs tors. theta energy: -264.585 Dist. restrs. and SS energy: 52.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -2715.363771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2715.363771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2763.497590 (E_RNA) where: Base-Base interactions energy: -1915.238 where: short stacking energy: -810.017 Base-Backbone interact. energy: -2.937 local terms energy: -845.322504 where: bonds (distance) C4'-P energy: -146.145 bonds (distance) P-C4' energy: -145.808 flat angles C4'-P-C4' energy: -184.422 flat angles P-C4'-P energy: -115.209 tors. eta vs tors. theta energy: -253.739 Dist. restrs. and SS energy: 48.134 (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: 6 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -2637.947883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2637.947883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2688.595026 (E_RNA) where: Base-Base interactions energy: -1886.101 where: short stacking energy: -774.035 Base-Backbone interact. energy: -5.490 local terms energy: -797.004148 where: bonds (distance) C4'-P energy: -119.547 bonds (distance) P-C4' energy: -149.862 flat angles C4'-P-C4' energy: -179.240 flat angles P-C4'-P energy: -104.124 tors. eta vs tors. theta energy: -244.231 Dist. restrs. and SS energy: 50.647 (S_DIST_RNA) chem. 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: -2530.366817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2530.366817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2584.991567 (E_RNA) where: Base-Base interactions energy: -1795.574 where: short stacking energy: -753.555 Base-Backbone interact. energy: -3.260 local terms energy: -786.157493 where: bonds (distance) C4'-P energy: -137.001 bonds (distance) P-C4' energy: -140.792 flat angles C4'-P-C4' energy: -166.623 flat angles P-C4'-P energy: -113.648 tors. eta vs tors. theta energy: -228.094 Dist. restrs. and SS energy: 54.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -2327.796519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2327.796519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.060575 (E_RNA) where: Base-Base interactions energy: -1625.748 where: short stacking energy: -694.096 Base-Backbone interact. energy: -2.018 local terms energy: -753.294428 where: bonds (distance) C4'-P energy: -121.125 bonds (distance) P-C4' energy: -156.475 flat angles C4'-P-C4' energy: -156.884 flat angles P-C4'-P energy: -110.188 tors. eta vs tors. theta energy: -208.622 Dist. restrs. and SS energy: 53.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -2153.691189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.691189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.045551 (E_RNA) where: Base-Base interactions energy: -1553.135 where: short stacking energy: -632.083 Base-Backbone interact. energy: -0.130 local terms energy: -646.780428 where: bonds (distance) C4'-P energy: -126.604 bonds (distance) P-C4' energy: -122.468 flat angles C4'-P-C4' energy: -142.516 flat angles P-C4'-P energy: -88.428 tors. eta vs tors. theta energy: -166.765 Dist. restrs. and SS energy: 46.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -2029.521186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.521186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.811880 (E_RNA) where: Base-Base interactions energy: -1436.470 where: short stacking energy: -615.692 Base-Backbone interact. energy: -2.691 local terms energy: -658.650708 where: bonds (distance) C4'-P energy: -128.540 bonds (distance) P-C4' energy: -120.398 flat angles C4'-P-C4' energy: -150.668 flat angles P-C4'-P energy: -85.871 tors. eta vs tors. theta energy: -173.175 Dist. restrs. and SS energy: 68.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -1866.686459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.686459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.116700 (E_RNA) where: Base-Base interactions energy: -1340.333 where: short stacking energy: -578.744 Base-Backbone interact. energy: 1.376 local terms energy: -592.160307 where: bonds (distance) C4'-P energy: -118.285 bonds (distance) P-C4' energy: -119.421 flat angles C4'-P-C4' energy: -131.654 flat angles P-C4'-P energy: -77.452 tors. eta vs tors. theta energy: -145.349 Dist. restrs. and SS energy: 64.430 (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: 3 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -3038.134687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3038.134687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3083.175915 (E_RNA) where: Base-Base interactions energy: -2161.220 where: short stacking energy: -896.478 Base-Backbone interact. energy: -3.507 local terms energy: -918.448974 where: bonds (distance) C4'-P energy: -171.767 bonds (distance) P-C4' energy: -157.343 flat angles C4'-P-C4' energy: -176.702 flat angles P-C4'-P energy: -133.460 tors. eta vs tors. theta energy: -279.177 Dist. restrs. and SS energy: 45.041 (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: 5 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -2846.034489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2846.034489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2891.613963 (E_RNA) where: Base-Base interactions energy: -1986.309 where: short stacking energy: -850.434 Base-Backbone interact. energy: -1.982 local terms energy: -903.323269 where: bonds (distance) C4'-P energy: -173.434 bonds (distance) P-C4' energy: -156.010 flat angles C4'-P-C4' energy: -182.503 flat angles P-C4'-P energy: -126.413 tors. eta vs tors. theta energy: -264.963 Dist. restrs. and SS energy: 45.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -2777.464708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2777.464708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2829.145246 (E_RNA) where: Base-Base interactions energy: -1935.452 where: short stacking energy: -812.087 Base-Backbone interact. energy: -2.789 local terms energy: -890.903916 where: bonds (distance) C4'-P energy: -154.946 bonds (distance) P-C4' energy: -161.987 flat angles C4'-P-C4' energy: -184.150 flat angles P-C4'-P energy: -128.662 tors. eta vs tors. theta energy: -261.159 Dist. restrs. and SS energy: 51.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -2742.220736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2742.220736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2787.939225 (E_RNA) where: Base-Base interactions energy: -1924.483 where: short stacking energy: -801.355 Base-Backbone interact. energy: -3.431 local terms energy: -860.024792 where: bonds (distance) C4'-P energy: -152.536 bonds (distance) P-C4' energy: -142.962 flat angles C4'-P-C4' energy: -193.798 flat angles P-C4'-P energy: -118.954 tors. eta vs tors. theta energy: -251.774 Dist. restrs. and SS energy: 45.718 (S_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: 403 Temperature: 1.100000 Total energy: -2614.895676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2614.895676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2669.421422 (E_RNA) where: Base-Base interactions energy: -1866.958 where: short stacking energy: -781.135 Base-Backbone interact. energy: -3.212 local terms energy: -799.250979 where: bonds (distance) C4'-P energy: -151.205 bonds (distance) P-C4' energy: -122.917 flat angles C4'-P-C4' energy: -157.393 flat angles P-C4'-P energy: -118.358 tors. eta vs tors. theta energy: -249.378 Dist. restrs. and SS energy: 54.526 (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: 7 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -2547.439919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2547.439919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2591.587331 (E_RNA) where: Base-Base interactions energy: -1815.785 where: short stacking energy: -769.047 Base-Backbone interact. energy: -2.272 local terms energy: -773.530021 where: bonds (distance) C4'-P energy: -116.693 bonds (distance) P-C4' energy: -144.342 flat angles C4'-P-C4' energy: -163.104 flat angles P-C4'-P energy: -105.008 tors. eta vs tors. theta energy: -244.383 Dist. restrs. and SS energy: 44.147 (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: 2 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -2287.489841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2287.489841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2337.838540 (E_RNA) where: Base-Base interactions energy: -1610.434 where: short stacking energy: -682.620 Base-Backbone interact. energy: -2.019 local terms energy: -725.385317 where: bonds (distance) C4'-P energy: -134.372 bonds (distance) P-C4' energy: -132.724 flat angles C4'-P-C4' energy: -160.669 flat angles P-C4'-P energy: -95.384 tors. eta vs tors. theta energy: -202.237 Dist. restrs. and SS energy: 50.349 (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: 4 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -2175.070916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.070916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.683616 (E_RNA) where: Base-Base interactions energy: -1517.016 where: short stacking energy: -632.656 Base-Backbone interact. energy: 0.094 local terms energy: -717.761963 where: bonds (distance) C4'-P energy: -137.461 bonds (distance) P-C4' energy: -133.191 flat angles C4'-P-C4' energy: -147.262 flat angles P-C4'-P energy: -103.441 tors. eta vs tors. theta energy: -196.407 Dist. restrs. and SS energy: 59.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -2002.632384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.632384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.640152 (E_RNA) where: Base-Base interactions energy: -1393.230 where: short stacking energy: -566.325 Base-Backbone interact. energy: -2.125 local terms energy: -673.285802 where: bonds (distance) C4'-P energy: -127.836 bonds (distance) P-C4' energy: -136.811 flat angles C4'-P-C4' energy: -142.635 flat angles P-C4'-P energy: -96.860 tors. eta vs tors. theta energy: -169.144 Dist. restrs. and SS energy: 66.008 (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: 10 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -1906.696596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.696596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.828431 (E_RNA) where: Base-Base interactions energy: -1315.317 where: short stacking energy: -562.590 Base-Backbone interact. energy: 0.121 local terms energy: -646.632528 where: bonds (distance) C4'-P energy: -108.181 bonds (distance) P-C4' energy: -144.845 flat angles C4'-P-C4' energy: -152.855 flat angles P-C4'-P energy: -85.892 tors. eta vs tors. theta energy: -154.860 Dist. restrs. and SS energy: 55.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -3012.116324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3012.116324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3059.239750 (E_RNA) where: Base-Base interactions energy: -2129.509 where: short stacking energy: -907.660 Base-Backbone interact. energy: -1.367 local terms energy: -928.363781 where: bonds (distance) C4'-P energy: -163.335 bonds (distance) P-C4' energy: -160.302 flat angles C4'-P-C4' energy: -190.057 flat angles P-C4'-P energy: -137.513 tors. eta vs tors. theta energy: -277.157 Dist. restrs. and SS energy: 47.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -2842.459372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2842.459372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2894.091276 (E_RNA) where: Base-Base interactions energy: -2008.133 where: short stacking energy: -867.599 Base-Backbone interact. energy: -1.737 local terms energy: -884.221354 where: bonds (distance) C4'-P energy: -142.949 bonds (distance) P-C4' energy: -165.438 flat angles C4'-P-C4' energy: -187.812 flat angles P-C4'-P energy: -118.215 tors. eta vs tors. theta energy: -269.806 Dist. restrs. and SS energy: 51.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -2854.339048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2854.339048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2898.786190 (E_RNA) where: Base-Base interactions energy: -2012.530 where: short stacking energy: -861.004 Base-Backbone interact. energy: -1.827 local terms energy: -884.429934 where: bonds (distance) C4'-P energy: -154.953 bonds (distance) P-C4' energy: -161.780 flat angles C4'-P-C4' energy: -185.830 flat angles P-C4'-P energy: -121.396 tors. eta vs tors. theta energy: -260.472 Dist. restrs. and SS energy: 44.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -2734.746058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2734.746058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2782.446877 (E_RNA) where: Base-Base interactions energy: -1934.042 where: short stacking energy: -797.184 Base-Backbone interact. energy: -0.436 local terms energy: -847.968381 where: bonds (distance) C4'-P energy: -134.305 bonds (distance) P-C4' energy: -150.610 flat angles C4'-P-C4' energy: -184.242 flat angles P-C4'-P energy: -121.410 tors. eta vs tors. theta energy: -257.401 Dist. restrs. and SS energy: 47.701 (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: 404 Temperature: 1.100000 Total energy: -2681.230003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2681.230003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2726.849071 (E_RNA) where: Base-Base interactions energy: -1892.150 where: short stacking energy: -785.140 Base-Backbone interact. energy: -1.742 local terms energy: -832.956730 where: bonds (distance) C4'-P energy: -144.156 bonds (distance) P-C4' energy: -154.267 flat angles C4'-P-C4' energy: -172.244 flat angles P-C4'-P energy: -121.390 tors. eta vs tors. theta energy: -240.899 Dist. restrs. and SS energy: 45.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -2531.429347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2531.429347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2574.637368 (E_RNA) where: Base-Base interactions energy: -1797.536 where: short stacking energy: -749.940 Base-Backbone interact. energy: -2.472 local terms energy: -774.629929 where: bonds (distance) C4'-P energy: -140.606 bonds (distance) P-C4' energy: -142.390 flat angles C4'-P-C4' energy: -152.680 flat angles P-C4'-P energy: -100.802 tors. eta vs tors. theta energy: -238.152 Dist. restrs. and SS energy: 43.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -2331.364869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2331.364869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2378.796398 (E_RNA) where: Base-Base interactions energy: -1654.576 where: short stacking energy: -710.720 Base-Backbone interact. energy: 2.709 local terms energy: -726.929896 where: bonds (distance) C4'-P energy: -132.002 bonds (distance) P-C4' energy: -121.041 flat angles C4'-P-C4' energy: -163.087 flat angles P-C4'-P energy: -103.756 tors. eta vs tors. theta energy: -207.044 Dist. restrs. and SS energy: 47.432 (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: 404 Temperature: 1.250000 Total energy: -2170.315145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.315145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.896762 (E_RNA) where: Base-Base interactions energy: -1534.605 where: short stacking energy: -624.464 Base-Backbone interact. energy: -1.577 local terms energy: -682.714158 where: bonds (distance) C4'-P energy: -139.873 bonds (distance) P-C4' energy: -134.965 flat angles C4'-P-C4' energy: -134.240 flat angles P-C4'-P energy: -98.003 tors. eta vs tors. theta energy: -175.634 Dist. restrs. and SS energy: 48.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -1972.457047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.457047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.012399 (E_RNA) where: Base-Base interactions energy: -1380.913 where: short stacking energy: -580.261 Base-Backbone interact. energy: 0.537 local terms energy: -652.635621 where: bonds (distance) C4'-P energy: -103.891 bonds (distance) P-C4' energy: -128.401 flat angles C4'-P-C4' energy: -147.404 flat angles P-C4'-P energy: -102.907 tors. eta vs tors. theta energy: -170.032 Dist. restrs. and SS energy: 60.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -1816.799191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.799191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.257077 (E_RNA) where: Base-Base interactions energy: -1295.737 where: short stacking energy: -534.697 Base-Backbone interact. energy: -2.201 local terms energy: -576.319189 where: bonds (distance) C4'-P energy: -93.009 bonds (distance) P-C4' energy: -135.473 flat angles C4'-P-C4' energy: -132.975 flat angles P-C4'-P energy: -80.262 tors. eta vs tors. theta energy: -134.601 Dist. restrs. and SS energy: 57.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -2990.799561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2990.799561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3036.005447 (E_RNA) where: Base-Base interactions energy: -2122.311 where: short stacking energy: -882.083 Base-Backbone interact. energy: -2.907 local terms energy: -910.787569 where: bonds (distance) C4'-P energy: -163.101 bonds (distance) P-C4' energy: -146.543 flat angles C4'-P-C4' energy: -187.936 flat angles P-C4'-P energy: -137.082 tors. eta vs tors. theta energy: -276.125 Dist. restrs. and SS energy: 45.206 (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: 5 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -2871.182160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2871.182160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2919.449557 (E_RNA) where: Base-Base interactions energy: -1998.685 where: short stacking energy: -855.004 Base-Backbone interact. energy: -3.542 local terms energy: -917.223181 where: bonds (distance) C4'-P energy: -157.082 bonds (distance) P-C4' energy: -182.094 flat angles C4'-P-C4' energy: -184.689 flat angles P-C4'-P energy: -124.721 tors. eta vs tors. theta energy: -268.637 Dist. restrs. and SS energy: 48.267 (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: 1 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -2816.538354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2816.538354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2859.031628 (E_RNA) where: Base-Base interactions energy: -2011.523 where: short stacking energy: -880.627 Base-Backbone interact. energy: -2.183 local terms energy: -845.325736 where: bonds (distance) C4'-P energy: -146.429 bonds (distance) P-C4' energy: -142.286 flat angles C4'-P-C4' energy: -166.564 flat angles P-C4'-P energy: -113.757 tors. eta vs tors. theta energy: -276.289 Dist. restrs. and SS energy: 42.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -2734.455686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2734.455686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2781.618436 (E_RNA) where: Base-Base interactions energy: -1936.522 where: short stacking energy: -838.172 Base-Backbone interact. energy: -7.856 local terms energy: -837.240863 where: bonds (distance) C4'-P energy: -159.357 bonds (distance) P-C4' energy: -136.832 flat angles C4'-P-C4' energy: -173.864 flat angles P-C4'-P energy: -106.579 tors. eta vs tors. theta energy: -260.609 Dist. restrs. and SS energy: 47.163 (S_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: -2599.501640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2599.501640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2649.023847 (E_RNA) where: Base-Base interactions energy: -1873.758 where: short stacking energy: -775.714 Base-Backbone interact. energy: 2.160 local terms energy: -777.426656 where: bonds (distance) C4'-P energy: -119.338 bonds (distance) P-C4' energy: -141.444 flat angles C4'-P-C4' energy: -170.410 flat angles P-C4'-P energy: -107.653 tors. eta vs tors. theta energy: -238.581 Dist. restrs. and SS energy: 49.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -2543.196868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2543.196868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2585.225974 (E_RNA) where: Base-Base interactions energy: -1808.965 where: short stacking energy: -749.471 Base-Backbone interact. energy: -1.389 local terms energy: -774.871449 where: bonds (distance) C4'-P energy: -128.134 bonds (distance) P-C4' energy: -138.124 flat angles C4'-P-C4' energy: -162.308 flat angles P-C4'-P energy: -109.665 tors. eta vs tors. theta energy: -236.641 Dist. restrs. and SS energy: 42.029 (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: 2 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -2285.775927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.775927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2334.135739 (E_RNA) where: Base-Base interactions energy: -1631.084 where: short stacking energy: -684.831 Base-Backbone interact. energy: -4.139 local terms energy: -698.912975 where: bonds (distance) C4'-P energy: -118.345 bonds (distance) P-C4' energy: -137.008 flat angles C4'-P-C4' energy: -153.240 flat angles P-C4'-P energy: -88.446 tors. eta vs tors. theta energy: -201.874 Dist. restrs. and SS energy: 48.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -2138.608734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.608734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.818155 (E_RNA) where: Base-Base interactions energy: -1534.614 where: short stacking energy: -603.846 Base-Backbone interact. energy: -1.001 local terms energy: -661.202637 where: bonds (distance) C4'-P energy: -144.019 bonds (distance) P-C4' energy: -129.600 flat angles C4'-P-C4' energy: -139.846 flat angles P-C4'-P energy: -88.061 tors. eta vs tors. theta energy: -159.677 Dist. restrs. and SS energy: 58.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -2036.010599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.010599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.561265 (E_RNA) where: Base-Base interactions energy: -1452.708 where: short stacking energy: -600.037 Base-Backbone interact. energy: -2.118 local terms energy: -639.735066 where: bonds (distance) C4'-P energy: -108.222 bonds (distance) P-C4' energy: -132.336 flat angles C4'-P-C4' energy: -141.491 flat angles P-C4'-P energy: -90.240 tors. eta vs tors. theta energy: -167.446 Dist. restrs. and SS energy: 58.551 (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: 405 Temperature: 1.350000 Total energy: -1850.538943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.538943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.096886 (E_RNA) where: Base-Base interactions energy: -1288.531 where: short stacking energy: -538.338 Base-Backbone interact. energy: 2.886 local terms energy: -627.451371 where: bonds (distance) C4'-P energy: -122.561 bonds (distance) P-C4' energy: -139.748 flat angles C4'-P-C4' energy: -125.361 flat angles P-C4'-P energy: -82.185 tors. eta vs tors. theta energy: -157.595 Dist. restrs. and SS energy: 62.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -3020.583728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3020.583728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3067.655329 (E_RNA) where: Base-Base interactions energy: -2132.680 where: short stacking energy: -899.267 Base-Backbone interact. energy: -2.689 local terms energy: -932.286586 where: bonds (distance) C4'-P energy: -172.140 bonds (distance) P-C4' energy: -159.236 flat angles C4'-P-C4' energy: -192.810 flat angles P-C4'-P energy: -138.067 tors. eta vs tors. theta energy: -270.033 Dist. restrs. and SS energy: 47.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -2865.826669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2865.826669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2916.445897 (E_RNA) where: Base-Base interactions energy: -2037.966 where: short stacking energy: -860.651 Base-Backbone interact. energy: -2.515 local terms energy: -875.965098 where: bonds (distance) C4'-P energy: -154.270 bonds (distance) P-C4' energy: -153.595 flat angles C4'-P-C4' energy: -186.849 flat angles P-C4'-P energy: -123.563 tors. eta vs tors. theta energy: -257.688 Dist. restrs. and SS energy: 50.619 (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: 1 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -2785.656280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2785.656280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2829.295682 (E_RNA) where: Base-Base interactions energy: -1961.525 where: short stacking energy: -850.012 Base-Backbone interact. energy: -0.754 local terms energy: -867.016511 where: bonds (distance) C4'-P energy: -136.527 bonds (distance) P-C4' energy: -147.469 flat angles C4'-P-C4' energy: -179.425 flat angles P-C4'-P energy: -118.785 tors. eta vs tors. theta energy: -284.810 Dist. restrs. and SS energy: 43.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -2737.852349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2737.852349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2785.441645 (E_RNA) where: Base-Base interactions energy: -1932.236 where: short stacking energy: -837.567 Base-Backbone interact. energy: -2.023 local terms energy: -851.182822 where: bonds (distance) C4'-P energy: -132.564 bonds (distance) P-C4' energy: -144.639 flat angles C4'-P-C4' energy: -182.687 flat angles P-C4'-P energy: -124.935 tors. eta vs tors. theta energy: -266.357 Dist. restrs. and SS energy: 47.589 (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: 406 Temperature: 1.100000 Total energy: -2639.012813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2639.012813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2683.088347 (E_RNA) where: Base-Base interactions energy: -1838.936 where: short stacking energy: -809.355 Base-Backbone interact. energy: -2.373 local terms energy: -841.780033 where: bonds (distance) C4'-P energy: -147.978 bonds (distance) P-C4' energy: -139.954 flat angles C4'-P-C4' energy: -172.746 flat angles P-C4'-P energy: -120.540 tors. eta vs tors. theta energy: -260.561 Dist. restrs. and SS energy: 44.076 (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: 6 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -2594.778330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2594.778330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2645.138708 (E_RNA) where: Base-Base interactions energy: -1853.216 where: short stacking energy: -747.963 Base-Backbone interact. energy: -6.008 local terms energy: -785.915243 where: bonds (distance) C4'-P energy: -125.146 bonds (distance) P-C4' energy: -156.060 flat angles C4'-P-C4' energy: -171.176 flat angles P-C4'-P energy: -106.099 tors. eta vs tors. theta energy: -227.434 Dist. restrs. and SS energy: 50.360 (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: 4 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -2247.603484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.603484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2303.965942 (E_RNA) where: Base-Base interactions energy: -1592.769 where: short stacking energy: -637.674 Base-Backbone interact. energy: 0.275 local terms energy: -711.471597 where: bonds (distance) C4'-P energy: -137.869 bonds (distance) P-C4' energy: -137.216 flat angles C4'-P-C4' energy: -144.633 flat angles P-C4'-P energy: -96.262 tors. eta vs tors. theta energy: -195.492 Dist. restrs. and SS energy: 56.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -2289.796573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.796573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2339.689539 (E_RNA) where: Base-Base interactions energy: -1613.707 where: short stacking energy: -683.429 Base-Backbone interact. energy: -0.253 local terms energy: -725.729435 where: bonds (distance) C4'-P energy: -123.696 bonds (distance) P-C4' energy: -127.037 flat angles C4'-P-C4' energy: -159.676 flat angles P-C4'-P energy: -95.752 tors. eta vs tors. theta energy: -219.568 Dist. restrs. and SS energy: 49.893 (S_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: 406 Temperature: 1.300000 Total energy: -2009.407662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.407662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.287072 (E_RNA) where: Base-Base interactions energy: -1432.298 where: short stacking energy: -582.790 Base-Backbone interact. energy: -5.216 local terms energy: -627.772196 where: bonds (distance) C4'-P energy: -113.714 bonds (distance) P-C4' energy: -115.907 flat angles C4'-P-C4' energy: -143.543 flat angles P-C4'-P energy: -84.482 tors. eta vs tors. theta energy: -170.126 Dist. restrs. and SS energy: 55.879 (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: 406 Temperature: 1.350000 Total energy: -1818.436386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.436386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.105121 (E_RNA) where: Base-Base interactions energy: -1307.059 where: short stacking energy: -525.483 Base-Backbone interact. energy: 0.258 local terms energy: -577.303456 where: bonds (distance) C4'-P energy: -111.130 bonds (distance) P-C4' energy: -125.325 flat angles C4'-P-C4' energy: -140.233 flat angles P-C4'-P energy: -72.800 tors. eta vs tors. theta energy: -127.814 Dist. restrs. and SS energy: 65.669 (S_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: -3008.225285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3008.225285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3054.210107 (E_RNA) where: Base-Base interactions energy: -2121.457 where: short stacking energy: -878.918 Base-Backbone interact. energy: -4.752 local terms energy: -928.001027 where: bonds (distance) C4'-P energy: -168.175 bonds (distance) P-C4' energy: -164.702 flat angles C4'-P-C4' energy: -177.932 flat angles P-C4'-P energy: -137.678 tors. eta vs tors. theta energy: -279.515 Dist. restrs. and SS energy: 45.985 (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: 5 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -2861.129479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2861.129479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2910.803881 (E_RNA) where: Base-Base interactions energy: -2020.706 where: short stacking energy: -849.591 Base-Backbone interact. energy: 0.535 local terms energy: -890.633019 where: bonds (distance) C4'-P energy: -159.019 bonds (distance) P-C4' energy: -150.413 flat angles C4'-P-C4' energy: -187.924 flat angles P-C4'-P energy: -132.448 tors. eta vs tors. theta energy: -260.830 Dist. restrs. and SS energy: 49.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -2825.235104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2825.235104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2871.618728 (E_RNA) where: Base-Base interactions energy: -1969.474 where: short stacking energy: -811.921 Base-Backbone interact. energy: -2.705 local terms energy: -899.439157 where: bonds (distance) C4'-P energy: -143.959 bonds (distance) P-C4' energy: -167.382 flat angles C4'-P-C4' energy: -184.987 flat angles P-C4'-P energy: -134.342 tors. eta vs tors. theta energy: -268.769 Dist. restrs. and SS energy: 46.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -2721.420744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2721.420744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2766.827215 (E_RNA) where: Base-Base interactions energy: -1937.022 where: short stacking energy: -810.071 Base-Backbone interact. energy: -2.813 local terms energy: -826.991258 where: bonds (distance) C4'-P energy: -138.497 bonds (distance) P-C4' energy: -138.138 flat angles C4'-P-C4' energy: -187.240 flat angles P-C4'-P energy: -100.796 tors. eta vs tors. theta energy: -262.319 Dist. restrs. and SS energy: 45.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -2640.677313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2640.677313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2689.942822 (E_RNA) where: Base-Base interactions energy: -1874.121 where: short stacking energy: -813.189 Base-Backbone interact. energy: -0.272 local terms energy: -815.549633 where: bonds (distance) C4'-P energy: -140.513 bonds (distance) P-C4' energy: -140.801 flat angles C4'-P-C4' energy: -167.055 flat angles P-C4'-P energy: -113.760 tors. eta vs tors. theta energy: -253.421 Dist. restrs. and SS energy: 49.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -2595.851308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2595.851308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2641.206059 (E_RNA) where: Base-Base interactions energy: -1869.867 where: short stacking energy: -788.116 Base-Backbone interact. energy: 2.269 local terms energy: -773.607896 where: bonds (distance) C4'-P energy: -136.143 bonds (distance) P-C4' energy: -124.390 flat angles C4'-P-C4' energy: -176.495 flat angles P-C4'-P energy: -106.484 tors. eta vs tors. theta energy: -230.095 Dist. restrs. and SS energy: 45.355 (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: 4 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -2245.030930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.030930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.400162 (E_RNA) where: Base-Base interactions energy: -1582.984 where: short stacking energy: -644.409 Base-Backbone interact. energy: -1.658 local terms energy: -716.758815 where: bonds (distance) C4'-P energy: -129.088 bonds (distance) P-C4' energy: -122.532 flat angles C4'-P-C4' energy: -170.793 flat angles P-C4'-P energy: -98.397 tors. eta vs tors. theta energy: -195.949 Dist. restrs. and SS energy: 56.369 (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: 2 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -2236.282533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.282533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.271151 (E_RNA) where: Base-Base interactions energy: -1557.365 where: short stacking energy: -636.038 Base-Backbone interact. energy: -2.631 local terms energy: -721.274928 where: bonds (distance) C4'-P energy: -130.822 bonds (distance) P-C4' energy: -132.434 flat angles C4'-P-C4' energy: -147.122 flat angles P-C4'-P energy: -105.205 tors. eta vs tors. theta energy: -205.691 Dist. restrs. and SS energy: 44.989 (S_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: 407 Temperature: 1.300000 Total energy: -2064.452073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.452073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.652728 (E_RNA) where: Base-Base interactions energy: -1440.715 where: short stacking energy: -594.772 Base-Backbone interact. energy: -1.662 local terms energy: -671.275501 where: bonds (distance) C4'-P energy: -121.859 bonds (distance) P-C4' energy: -122.060 flat angles C4'-P-C4' energy: -130.311 flat angles P-C4'-P energy: -101.705 tors. eta vs tors. theta energy: -195.341 Dist. restrs. and SS energy: 49.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -1877.429439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.429439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.683257 (E_RNA) where: Base-Base interactions energy: -1327.133 where: short stacking energy: -561.611 Base-Backbone interact. energy: -1.286 local terms energy: -596.263850 where: bonds (distance) C4'-P energy: -102.604 bonds (distance) P-C4' energy: -128.634 flat angles C4'-P-C4' energy: -132.395 flat angles P-C4'-P energy: -78.850 tors. eta vs tors. theta energy: -153.781 Dist. restrs. and SS energy: 47.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -3020.233620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3020.233620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3062.368483 (E_RNA) where: Base-Base interactions energy: -2160.677 where: short stacking energy: -897.272 Base-Backbone interact. energy: -2.911 local terms energy: -898.780394 where: bonds (distance) C4'-P energy: -150.726 bonds (distance) P-C4' energy: -156.568 flat angles C4'-P-C4' energy: -193.390 flat angles P-C4'-P energy: -128.502 tors. eta vs tors. theta energy: -269.594 Dist. restrs. and SS energy: 42.135 (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: 5 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -2878.741791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2878.741791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2929.267579 (E_RNA) where: Base-Base interactions energy: -2026.524 where: short stacking energy: -864.971 Base-Backbone interact. energy: -4.978 local terms energy: -897.766006 where: bonds (distance) C4'-P energy: -163.528 bonds (distance) P-C4' energy: -162.614 flat angles C4'-P-C4' energy: -189.558 flat angles P-C4'-P energy: -126.387 tors. eta vs tors. theta energy: -255.679 Dist. restrs. and SS energy: 50.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -2782.215758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2782.215758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2827.942984 (E_RNA) where: Base-Base interactions energy: -1956.922 where: short stacking energy: -835.850 Base-Backbone interact. energy: -2.535 local terms energy: -868.486388 where: bonds (distance) C4'-P energy: -151.246 bonds (distance) P-C4' energy: -146.346 flat angles C4'-P-C4' energy: -187.194 flat angles P-C4'-P energy: -123.205 tors. eta vs tors. theta energy: -260.496 Dist. restrs. and SS energy: 45.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -2732.327740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2732.327740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2781.672661 (E_RNA) where: Base-Base interactions energy: -1922.137 where: short stacking energy: -795.729 Base-Backbone interact. energy: -1.179 local terms energy: -858.356982 where: bonds (distance) C4'-P energy: -153.198 bonds (distance) P-C4' energy: -154.550 flat angles C4'-P-C4' energy: -178.278 flat angles P-C4'-P energy: -112.185 tors. eta vs tors. theta energy: -260.146 Dist. restrs. and SS energy: 49.345 (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: 7 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -2675.043036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2675.043036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2719.339132 (E_RNA) where: Base-Base interactions energy: -1877.246 where: short stacking energy: -782.056 Base-Backbone interact. energy: -3.362 local terms energy: -838.730845 where: bonds (distance) C4'-P energy: -154.070 bonds (distance) P-C4' energy: -153.730 flat angles C4'-P-C4' energy: -175.692 flat angles P-C4'-P energy: -107.827 tors. eta vs tors. theta energy: -247.413 Dist. restrs. and SS energy: 44.296 (S_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: 408 Temperature: 1.150000 Total energy: -2575.935089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2575.935089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2619.506087 (E_RNA) where: Base-Base interactions energy: -1805.552 where: short stacking energy: -753.253 Base-Backbone interact. energy: -0.920 local terms energy: -813.033751 where: bonds (distance) C4'-P energy: -140.092 bonds (distance) P-C4' energy: -155.396 flat angles C4'-P-C4' energy: -172.609 flat angles P-C4'-P energy: -102.890 tors. eta vs tors. theta energy: -242.047 Dist. restrs. and SS energy: 43.571 (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: 2 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -2329.755387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.755387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2388.941995 (E_RNA) where: Base-Base interactions energy: -1646.450 where: short stacking energy: -700.586 Base-Backbone interact. energy: -1.024 local terms energy: -741.468375 where: bonds (distance) C4'-P energy: -128.390 bonds (distance) P-C4' energy: -126.699 flat angles C4'-P-C4' energy: -166.799 flat angles P-C4'-P energy: -103.588 tors. eta vs tors. theta energy: -215.993 Dist. restrs. and SS energy: 59.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -2182.988537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.988537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.286093 (E_RNA) where: Base-Base interactions energy: -1564.519 where: short stacking energy: -620.404 Base-Backbone interact. energy: -2.225 local terms energy: -664.541755 where: bonds (distance) C4'-P energy: -120.782 bonds (distance) P-C4' energy: -134.554 flat angles C4'-P-C4' energy: -143.465 flat angles P-C4'-P energy: -87.340 tors. eta vs tors. theta energy: -178.400 Dist. restrs. and SS energy: 48.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -2052.714408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.714408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.264358 (E_RNA) where: Base-Base interactions energy: -1420.767 where: short stacking energy: -619.372 Base-Backbone interact. energy: -2.455 local terms energy: -689.041916 where: bonds (distance) C4'-P energy: -127.437 bonds (distance) P-C4' energy: -134.540 flat angles C4'-P-C4' energy: -129.307 flat angles P-C4'-P energy: -105.736 tors. eta vs tors. theta energy: -192.022 Dist. restrs. and SS energy: 59.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -1825.699869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.699869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.903986 (E_RNA) where: Base-Base interactions energy: -1303.554 where: short stacking energy: -566.606 Base-Backbone interact. energy: -2.779 local terms energy: -576.570783 where: bonds (distance) C4'-P energy: -133.618 bonds (distance) P-C4' energy: -90.087 flat angles C4'-P-C4' energy: -145.756 flat angles P-C4'-P energy: -73.949 tors. eta vs tors. theta energy: -133.160 Dist. restrs. and SS energy: 57.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -3032.342840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3032.342840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3077.802834 (E_RNA) where: Base-Base interactions energy: -2147.325 where: short stacking energy: -900.046 Base-Backbone interact. energy: -4.058 local terms energy: -926.419500 where: bonds (distance) C4'-P energy: -161.795 bonds (distance) P-C4' energy: -156.464 flat angles C4'-P-C4' energy: -195.625 flat angles P-C4'-P energy: -137.867 tors. eta vs tors. theta energy: -274.668 Dist. restrs. and SS energy: 45.460 (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: 5 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -2866.549370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2866.549370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2920.478337 (E_RNA) where: Base-Base interactions energy: -2022.222 where: short stacking energy: -844.791 Base-Backbone interact. energy: -2.648 local terms energy: -895.608858 where: bonds (distance) C4'-P energy: -152.021 bonds (distance) P-C4' energy: -155.229 flat angles C4'-P-C4' energy: -183.539 flat angles P-C4'-P energy: -135.915 tors. eta vs tors. theta energy: -268.905 Dist. restrs. and SS energy: 53.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -2792.171045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2792.171045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2836.131888 (E_RNA) where: Base-Base interactions energy: -1943.208 where: short stacking energy: -816.257 Base-Backbone interact. energy: -3.636 local terms energy: -889.287646 where: bonds (distance) C4'-P energy: -161.251 bonds (distance) P-C4' energy: -167.291 flat angles C4'-P-C4' energy: -179.834 flat angles P-C4'-P energy: -128.756 tors. eta vs tors. theta energy: -252.155 Dist. restrs. and SS energy: 43.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -2727.012351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2727.012351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2781.744507 (E_RNA) where: Base-Base interactions energy: -1913.003 where: short stacking energy: -789.914 Base-Backbone interact. energy: -2.795 local terms energy: -865.946519 where: bonds (distance) C4'-P energy: -161.716 bonds (distance) P-C4' energy: -164.948 flat angles C4'-P-C4' energy: -179.832 flat angles P-C4'-P energy: -107.336 tors. eta vs tors. theta energy: -252.115 Dist. restrs. and SS energy: 54.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -2608.846120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2608.846120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2649.374437 (E_RNA) where: Base-Base interactions energy: -1805.000 where: short stacking energy: -767.924 Base-Backbone interact. energy: -0.270 local terms energy: -844.105172 where: bonds (distance) C4'-P energy: -157.728 bonds (distance) P-C4' energy: -145.491 flat angles C4'-P-C4' energy: -175.290 flat angles P-C4'-P energy: -118.538 tors. eta vs tors. theta energy: -247.058 Dist. restrs. and SS energy: 40.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -2613.712857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2613.712857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2663.231344 (E_RNA) where: Base-Base interactions energy: -1866.761 where: short stacking energy: -778.773 Base-Backbone interact. energy: 2.866 local terms energy: -799.336613 where: bonds (distance) C4'-P energy: -134.584 bonds (distance) P-C4' energy: -147.833 flat angles C4'-P-C4' energy: -164.397 flat angles P-C4'-P energy: -116.113 tors. eta vs tors. theta energy: -236.410 Dist. restrs. and SS energy: 49.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -2415.579237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2415.579237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2469.739849 (E_RNA) where: Base-Base interactions energy: -1685.800 where: short stacking energy: -730.655 Base-Backbone interact. energy: 1.377 local terms energy: -785.316977 where: bonds (distance) C4'-P energy: -143.324 bonds (distance) P-C4' energy: -138.821 flat angles C4'-P-C4' energy: -162.703 flat angles P-C4'-P energy: -115.444 tors. eta vs tors. theta energy: -225.025 Dist. restrs. and SS energy: 54.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -2178.128806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.128806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.223259 (E_RNA) where: Base-Base interactions energy: -1560.606 where: short stacking energy: -663.339 Base-Backbone interact. energy: 0.485 local terms energy: -673.102202 where: bonds (distance) C4'-P energy: -110.873 bonds (distance) P-C4' energy: -115.576 flat angles C4'-P-C4' energy: -160.817 flat angles P-C4'-P energy: -78.999 tors. eta vs tors. theta energy: -206.838 Dist. restrs. and SS energy: 55.094 (S_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: 409 Temperature: 1.300000 Total energy: -2014.101065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.101065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.394814 (E_RNA) where: Base-Base interactions energy: -1421.048 where: short stacking energy: -608.936 Base-Backbone interact. energy: -1.915 local terms energy: -657.431742 where: bonds (distance) C4'-P energy: -121.768 bonds (distance) P-C4' energy: -130.448 flat angles C4'-P-C4' energy: -159.850 flat angles P-C4'-P energy: -72.867 tors. eta vs tors. theta energy: -172.499 Dist. restrs. and SS energy: 66.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -1844.855554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.855554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.887311 (E_RNA) where: Base-Base interactions energy: -1303.327 where: short stacking energy: -553.294 Base-Backbone interact. energy: -0.924 local terms energy: -611.636365 where: bonds (distance) C4'-P energy: -132.820 bonds (distance) P-C4' energy: -130.043 flat angles C4'-P-C4' energy: -113.479 flat angles P-C4'-P energy: -85.322 tors. eta vs tors. theta energy: -149.972 Dist. restrs. and SS energy: 71.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -2975.524336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2975.524336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3019.680023 (E_RNA) where: Base-Base interactions energy: -2098.931 where: short stacking energy: -869.017 Base-Backbone interact. energy: 0.309 local terms energy: -921.058096 where: bonds (distance) C4'-P energy: -146.777 bonds (distance) P-C4' energy: -156.515 flat angles C4'-P-C4' energy: -194.490 flat angles P-C4'-P energy: -146.341 tors. eta vs tors. theta energy: -276.935 Dist. restrs. and SS energy: 44.156 (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: 5 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -2831.242409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2831.242409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2877.240823 (E_RNA) where: Base-Base interactions energy: -1996.063 where: short stacking energy: -846.716 Base-Backbone interact. energy: -3.255 local terms energy: -877.922258 where: bonds (distance) C4'-P energy: -155.042 bonds (distance) P-C4' energy: -149.124 flat angles C4'-P-C4' energy: -193.051 flat angles P-C4'-P energy: -120.593 tors. eta vs tors. theta energy: -260.112 Dist. restrs. and SS energy: 45.998 (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: 410 Temperature: 1.000000 Total energy: -2813.892465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2813.892465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2863.029373 (E_RNA) where: Base-Base interactions energy: -1985.782 where: short stacking energy: -830.842 Base-Backbone interact. energy: -2.918 local terms energy: -874.328907 where: bonds (distance) C4'-P energy: -132.787 bonds (distance) P-C4' energy: -173.362 flat angles C4'-P-C4' energy: -176.900 flat angles P-C4'-P energy: -133.678 tors. eta vs tors. theta energy: -257.601 Dist. restrs. and SS energy: 49.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -2698.649137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2698.649137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2747.617062 (E_RNA) where: Base-Base interactions energy: -1894.119 where: short stacking energy: -805.575 Base-Backbone interact. energy: -2.992 local terms energy: -850.506359 where: bonds (distance) C4'-P energy: -142.443 bonds (distance) P-C4' energy: -160.095 flat angles C4'-P-C4' energy: -178.748 flat angles P-C4'-P energy: -111.891 tors. eta vs tors. theta energy: -257.330 Dist. restrs. and SS energy: 48.968 (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: 6 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -2650.027237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2650.027237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2697.473633 (E_RNA) where: Base-Base interactions energy: -1882.037 where: short stacking energy: -819.072 Base-Backbone interact. energy: 0.210 local terms energy: -815.646556 where: bonds (distance) C4'-P energy: -130.506 bonds (distance) P-C4' energy: -145.317 flat angles C4'-P-C4' energy: -181.417 flat angles P-C4'-P energy: -113.274 tors. eta vs tors. theta energy: -245.132 Dist. restrs. and SS energy: 47.446 (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: 7 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -2568.525543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2568.525543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2616.446477 (E_RNA) where: Base-Base interactions energy: -1804.329 where: short stacking energy: -757.932 Base-Backbone interact. energy: -0.089 local terms energy: -812.028537 where: bonds (distance) C4'-P energy: -138.576 bonds (distance) P-C4' energy: -148.275 flat angles C4'-P-C4' energy: -178.095 flat angles P-C4'-P energy: -111.920 tors. eta vs tors. theta energy: -235.162 Dist. restrs. and SS energy: 47.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -2359.244129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2359.244129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2408.095959 (E_RNA) where: Base-Base interactions energy: -1671.071 where: short stacking energy: -713.481 Base-Backbone interact. energy: 2.037 local terms energy: -739.062147 where: bonds (distance) C4'-P energy: -131.718 bonds (distance) P-C4' energy: -135.447 flat angles C4'-P-C4' energy: -152.596 flat angles P-C4'-P energy: -110.014 tors. eta vs tors. theta energy: -209.287 Dist. restrs. and SS energy: 48.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -2184.556080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.556080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.926960 (E_RNA) where: Base-Base interactions energy: -1547.593 where: short stacking energy: -630.662 Base-Backbone interact. energy: -0.142 local terms energy: -691.191367 where: bonds (distance) C4'-P energy: -116.802 bonds (distance) P-C4' energy: -141.142 flat angles C4'-P-C4' energy: -146.740 flat angles P-C4'-P energy: -97.466 tors. eta vs tors. theta energy: -189.041 Dist. restrs. and SS energy: 54.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -2053.495695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.495695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.853533 (E_RNA) where: Base-Base interactions energy: -1437.360 where: short stacking energy: -594.197 Base-Backbone interact. energy: -1.407 local terms energy: -665.086780 where: bonds (distance) C4'-P energy: -119.250 bonds (distance) P-C4' energy: -152.511 flat angles C4'-P-C4' energy: -127.133 flat angles P-C4'-P energy: -97.274 tors. eta vs tors. theta energy: -168.919 Dist. restrs. and SS energy: 50.358 (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: 410 Temperature: 1.350000 Total energy: -1768.732500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.732500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.040598 (E_RNA) where: Base-Base interactions energy: -1228.297 where: short stacking energy: -508.864 Base-Backbone interact. energy: -2.774 local terms energy: -607.969762 where: bonds (distance) C4'-P energy: -146.961 bonds (distance) P-C4' energy: -125.250 flat angles C4'-P-C4' energy: -128.258 flat angles P-C4'-P energy: -70.552 tors. eta vs tors. theta energy: -136.949 Dist. restrs. and SS energy: 70.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -2988.802767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2988.802767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3035.641868 (E_RNA) where: Base-Base interactions energy: -2114.237 where: short stacking energy: -904.640 Base-Backbone interact. energy: -3.007 local terms energy: -918.397682 where: bonds (distance) C4'-P energy: -150.318 bonds (distance) P-C4' energy: -151.302 flat angles C4'-P-C4' energy: -196.161 flat angles P-C4'-P energy: -135.550 tors. eta vs tors. theta energy: -285.067 Dist. restrs. and SS energy: 46.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -2882.908860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2882.908860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2933.984977 (E_RNA) where: Base-Base interactions energy: -2076.174 where: short stacking energy: -887.447 Base-Backbone interact. energy: -2.930 local terms energy: -854.880419 where: bonds (distance) C4'-P energy: -142.350 bonds (distance) P-C4' energy: -135.959 flat angles C4'-P-C4' energy: -189.014 flat angles P-C4'-P energy: -121.895 tors. eta vs tors. theta energy: -265.662 Dist. restrs. and SS energy: 51.076 (S_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: 411 Temperature: 1.000000 Total energy: -2771.176879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2771.176879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2816.512054 (E_RNA) where: Base-Base interactions energy: -1965.612 where: short stacking energy: -834.877 Base-Backbone interact. energy: 0.414 local terms energy: -851.313553 where: bonds (distance) C4'-P energy: -157.167 bonds (distance) P-C4' energy: -128.390 flat angles C4'-P-C4' energy: -187.726 flat angles P-C4'-P energy: -108.506 tors. eta vs tors. theta energy: -269.524 Dist. restrs. and SS energy: 45.335 (S_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: 411 Temperature: 1.050000 Total energy: -2716.777908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2716.777908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2770.163916 (E_RNA) where: Base-Base interactions energy: -1929.340 where: short stacking energy: -828.536 Base-Backbone interact. energy: -1.023 local terms energy: -839.800585 where: bonds (distance) C4'-P energy: -151.195 bonds (distance) P-C4' energy: -145.096 flat angles C4'-P-C4' energy: -171.542 flat angles P-C4'-P energy: -105.138 tors. eta vs tors. theta energy: -266.829 Dist. restrs. and SS energy: 53.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -2642.322654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2642.322654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2692.691600 (E_RNA) where: Base-Base interactions energy: -1877.982 where: short stacking energy: -797.764 Base-Backbone interact. energy: -2.392 local terms energy: -812.317779 where: bonds (distance) C4'-P energy: -127.992 bonds (distance) P-C4' energy: -164.472 flat angles C4'-P-C4' energy: -167.347 flat angles P-C4'-P energy: -104.106 tors. eta vs tors. theta energy: -248.400 Dist. restrs. and SS energy: 50.369 (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: 411 Temperature: 1.150000 Total energy: -2572.261622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2572.261622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2624.645088 (E_RNA) where: Base-Base interactions energy: -1819.750 where: short stacking energy: -767.182 Base-Backbone interact. energy: 4.359 local terms energy: -809.254336 where: bonds (distance) C4'-P energy: -141.669 bonds (distance) P-C4' energy: -158.013 flat angles C4'-P-C4' energy: -161.509 flat angles P-C4'-P energy: -116.902 tors. eta vs tors. theta energy: -231.162 Dist. restrs. and SS energy: 52.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -2335.797781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.797781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.406292 (E_RNA) where: Base-Base interactions energy: -1619.774 where: short stacking energy: -660.450 Base-Backbone interact. energy: 0.137 local terms energy: -761.769485 where: bonds (distance) C4'-P energy: -140.277 bonds (distance) P-C4' energy: -156.677 flat angles C4'-P-C4' energy: -164.555 flat angles P-C4'-P energy: -90.957 tors. eta vs tors. theta energy: -209.304 Dist. restrs. and SS energy: 45.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -2220.701973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.701973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2280.914320 (E_RNA) where: Base-Base interactions energy: -1577.476 where: short stacking energy: -657.729 Base-Backbone interact. energy: 0.411 local terms energy: -703.850094 where: bonds (distance) C4'-P energy: -130.224 bonds (distance) P-C4' energy: -148.147 flat angles C4'-P-C4' energy: -140.038 flat angles P-C4'-P energy: -95.401 tors. eta vs tors. theta energy: -190.040 Dist. restrs. and SS energy: 60.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -2077.359147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.359147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.980805 (E_RNA) where: Base-Base interactions energy: -1457.431 where: short stacking energy: -618.683 Base-Backbone interact. energy: 2.634 local terms energy: -671.183661 where: bonds (distance) C4'-P energy: -115.194 bonds (distance) P-C4' energy: -141.553 flat angles C4'-P-C4' energy: -141.056 flat angles P-C4'-P energy: -87.308 tors. eta vs tors. theta energy: -186.074 Dist. restrs. and SS energy: 48.622 (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: 411 Temperature: 1.350000 Total energy: -1826.176967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.176967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.202703 (E_RNA) where: Base-Base interactions energy: -1297.539 where: short stacking energy: -545.309 Base-Backbone interact. energy: -0.623 local terms energy: -598.040414 where: bonds (distance) C4'-P energy: -114.701 bonds (distance) P-C4' energy: -116.763 flat angles C4'-P-C4' energy: -141.724 flat angles P-C4'-P energy: -92.246 tors. eta vs tors. theta energy: -132.606 Dist. restrs. and SS energy: 70.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -2950.511682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2950.511682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2998.402721 (E_RNA) where: Base-Base interactions energy: -2071.277 where: short stacking energy: -903.873 Base-Backbone interact. energy: -2.137 local terms energy: -924.989186 where: bonds (distance) C4'-P energy: -153.082 bonds (distance) P-C4' energy: -151.900 flat angles C4'-P-C4' energy: -197.877 flat angles P-C4'-P energy: -143.637 tors. eta vs tors. theta energy: -278.493 Dist. restrs. and SS energy: 47.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -2928.409756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2928.409756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2973.353247 (E_RNA) where: Base-Base interactions energy: -2078.996 where: short stacking energy: -864.901 Base-Backbone interact. energy: -3.006 local terms energy: -891.350478 where: bonds (distance) C4'-P energy: -158.674 bonds (distance) P-C4' energy: -156.657 flat angles C4'-P-C4' energy: -186.909 flat angles P-C4'-P energy: -123.799 tors. eta vs tors. theta energy: -265.312 Dist. restrs. and SS energy: 44.943 (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: 5 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -2791.011580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2791.011580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2837.306790 (E_RNA) where: Base-Base interactions energy: -1948.618 where: short stacking energy: -832.519 Base-Backbone interact. energy: -2.387 local terms energy: -886.301448 where: bonds (distance) C4'-P energy: -152.919 bonds (distance) P-C4' energy: -157.638 flat angles C4'-P-C4' energy: -185.308 flat angles P-C4'-P energy: -122.715 tors. eta vs tors. theta energy: -267.721 Dist. restrs. and SS energy: 46.295 (S_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: 412 Temperature: 1.050000 Total energy: -2714.505177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2714.505177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2765.419073 (E_RNA) where: Base-Base interactions energy: -1939.196 where: short stacking energy: -823.085 Base-Backbone interact. energy: 3.166 local terms energy: -829.388906 where: bonds (distance) C4'-P energy: -147.464 bonds (distance) P-C4' energy: -144.724 flat angles C4'-P-C4' energy: -174.895 flat angles P-C4'-P energy: -115.565 tors. eta vs tors. theta energy: -246.740 Dist. restrs. and SS energy: 50.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -2626.031302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2626.031302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2671.635484 (E_RNA) where: Base-Base interactions energy: -1828.527 where: short stacking energy: -749.177 Base-Backbone interact. energy: -0.421 local terms energy: -842.687027 where: bonds (distance) C4'-P energy: -161.324 bonds (distance) P-C4' energy: -144.994 flat angles C4'-P-C4' energy: -176.115 flat angles P-C4'-P energy: -121.587 tors. eta vs tors. theta energy: -238.667 Dist. restrs. and SS energy: 45.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -2563.042742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2563.042742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2616.602341 (E_RNA) where: Base-Base interactions energy: -1814.665 where: short stacking energy: -772.061 Base-Backbone interact. energy: 1.234 local terms energy: -803.171930 where: bonds (distance) C4'-P energy: -143.651 bonds (distance) P-C4' energy: -148.580 flat angles C4'-P-C4' energy: -158.457 flat angles P-C4'-P energy: -109.622 tors. eta vs tors. theta energy: -242.862 Dist. restrs. and SS energy: 53.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -2348.471108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2348.471108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2392.900392 (E_RNA) where: Base-Base interactions energy: -1618.536 where: short stacking energy: -682.763 Base-Backbone interact. energy: -3.368 local terms energy: -770.996774 where: bonds (distance) C4'-P energy: -142.486 bonds (distance) P-C4' energy: -153.026 flat angles C4'-P-C4' energy: -175.860 flat angles P-C4'-P energy: -105.291 tors. eta vs tors. theta energy: -194.334 Dist. restrs. and SS energy: 44.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -2211.182626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.182626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2276.363341 (E_RNA) where: Base-Base interactions energy: -1586.013 where: short stacking energy: -657.968 Base-Backbone interact. energy: -1.267 local terms energy: -689.083796 where: bonds (distance) C4'-P energy: -114.087 bonds (distance) P-C4' energy: -127.005 flat angles C4'-P-C4' energy: -154.346 flat angles P-C4'-P energy: -89.640 tors. eta vs tors. theta energy: -204.006 Dist. restrs. and SS energy: 65.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -2130.184901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.184901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.539005 (E_RNA) where: Base-Base interactions energy: -1526.183 where: short stacking energy: -626.723 Base-Backbone interact. energy: -2.753 local terms energy: -657.603157 where: bonds (distance) C4'-P energy: -116.573 bonds (distance) P-C4' energy: -126.343 flat angles C4'-P-C4' energy: -122.317 flat angles P-C4'-P energy: -100.628 tors. eta vs tors. theta energy: -191.743 Dist. restrs. and SS energy: 56.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -1834.503989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.503989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.739833 (E_RNA) where: Base-Base interactions energy: -1271.990 where: short stacking energy: -557.102 Base-Backbone interact. energy: -3.765 local terms energy: -628.985287 where: bonds (distance) C4'-P energy: -109.174 bonds (distance) P-C4' energy: -131.415 flat angles C4'-P-C4' energy: -148.127 flat angles P-C4'-P energy: -95.247 tors. eta vs tors. theta energy: -145.023 Dist. restrs. and SS energy: 70.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -2985.083506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2985.083506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3033.562731 (E_RNA) where: Base-Base interactions energy: -2075.975 where: short stacking energy: -919.886 Base-Backbone interact. energy: -3.716 local terms energy: -953.871153 where: bonds (distance) C4'-P energy: -169.458 bonds (distance) P-C4' energy: -169.775 flat angles C4'-P-C4' energy: -202.417 flat angles P-C4'-P energy: -129.272 tors. eta vs tors. theta energy: -282.950 Dist. restrs. and SS energy: 48.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -2921.022837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2921.022837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2965.502452 (E_RNA) where: Base-Base interactions energy: -2080.562 where: short stacking energy: -848.954 Base-Backbone interact. energy: -2.311 local terms energy: -882.629785 where: bonds (distance) C4'-P energy: -139.480 bonds (distance) P-C4' energy: -162.208 flat angles C4'-P-C4' energy: -188.583 flat angles P-C4'-P energy: -128.960 tors. eta vs tors. theta energy: -263.398 Dist. restrs. and SS energy: 44.480 (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: 5 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -2775.766762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2775.766762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2818.494205 (E_RNA) where: Base-Base interactions energy: -1953.747 where: short stacking energy: -835.930 Base-Backbone interact. energy: -1.446 local terms energy: -863.300983 where: bonds (distance) C4'-P energy: -154.506 bonds (distance) P-C4' energy: -148.823 flat angles C4'-P-C4' energy: -184.670 flat angles P-C4'-P energy: -121.264 tors. eta vs tors. theta energy: -254.037 Dist. restrs. and SS energy: 42.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -2719.073861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2719.073861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2766.896665 (E_RNA) where: Base-Base interactions energy: -1938.774 where: short stacking energy: -818.396 Base-Backbone interact. energy: -0.109 local terms energy: -828.013115 where: bonds (distance) C4'-P energy: -136.256 bonds (distance) P-C4' energy: -142.779 flat angles C4'-P-C4' energy: -174.186 flat angles P-C4'-P energy: -114.574 tors. eta vs tors. theta energy: -260.218 Dist. restrs. and SS energy: 47.823 (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: 6 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -2632.584144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2632.584144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2677.405801 (E_RNA) where: Base-Base interactions energy: -1868.738 where: short stacking energy: -783.067 Base-Backbone interact. energy: -2.255 local terms energy: -806.413368 where: bonds (distance) C4'-P energy: -141.111 bonds (distance) P-C4' energy: -142.752 flat angles C4'-P-C4' energy: -180.322 flat angles P-C4'-P energy: -111.049 tors. eta vs tors. theta energy: -231.180 Dist. restrs. and SS energy: 44.822 (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: 7 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -2580.612528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2580.612528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2628.957896 (E_RNA) where: Base-Base interactions energy: -1829.820 where: short stacking energy: -746.974 Base-Backbone interact. energy: -0.994 local terms energy: -798.143098 where: bonds (distance) C4'-P energy: -148.025 bonds (distance) P-C4' energy: -136.656 flat angles C4'-P-C4' energy: -170.721 flat angles P-C4'-P energy: -95.137 tors. eta vs tors. theta energy: -247.603 Dist. restrs. and SS energy: 48.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -2357.425449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.425449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2397.972900 (E_RNA) where: Base-Base interactions energy: -1678.388 where: short stacking energy: -732.750 Base-Backbone interact. energy: -2.891 local terms energy: -716.693456 where: bonds (distance) C4'-P energy: -113.659 bonds (distance) P-C4' energy: -128.628 flat angles C4'-P-C4' energy: -154.289 flat angles P-C4'-P energy: -95.111 tors. eta vs tors. theta energy: -225.006 Dist. restrs. and SS energy: 40.547 (S_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: 413 Temperature: 1.250000 Total energy: -2208.510570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.510570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.311326 (E_RNA) where: Base-Base interactions energy: -1547.755 where: short stacking energy: -674.424 Base-Backbone interact. energy: 2.234 local terms energy: -714.790082 where: bonds (distance) C4'-P energy: -137.823 bonds (distance) P-C4' energy: -122.558 flat angles C4'-P-C4' energy: -146.309 flat angles P-C4'-P energy: -85.934 tors. eta vs tors. theta energy: -222.167 Dist. restrs. and SS energy: 51.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -2189.262698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.262698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.874330 (E_RNA) where: Base-Base interactions energy: -1591.240 where: short stacking energy: -632.856 Base-Backbone interact. energy: 1.486 local terms energy: -658.120958 where: bonds (distance) C4'-P energy: -122.208 bonds (distance) P-C4' energy: -100.499 flat angles C4'-P-C4' energy: -144.811 flat angles P-C4'-P energy: -96.328 tors. eta vs tors. theta energy: -194.275 Dist. restrs. and SS energy: 58.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -1777.587213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.587213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.666929 (E_RNA) where: Base-Base interactions energy: -1263.431 where: short stacking energy: -515.752 Base-Backbone interact. energy: 1.587 local terms energy: -585.823567 where: bonds (distance) C4'-P energy: -108.073 bonds (distance) P-C4' energy: -119.282 flat angles C4'-P-C4' energy: -129.852 flat angles P-C4'-P energy: -95.537 tors. eta vs tors. theta energy: -133.079 Dist. restrs. and SS energy: 70.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -3018.532049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3018.532049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3065.058048 (E_RNA) where: Base-Base interactions energy: -2162.649 where: short stacking energy: -888.473 Base-Backbone interact. energy: -2.498 local terms energy: -899.910863 where: bonds (distance) C4'-P energy: -174.758 bonds (distance) P-C4' energy: -159.116 flat angles C4'-P-C4' energy: -181.176 flat angles P-C4'-P energy: -121.465 tors. eta vs tors. theta energy: -263.396 Dist. restrs. and SS energy: 46.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -2877.196355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2877.196355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2925.692284 (E_RNA) where: Base-Base interactions energy: -2025.460 where: short stacking energy: -867.350 Base-Backbone interact. energy: -1.777 local terms energy: -898.454558 where: bonds (distance) C4'-P energy: -159.304 bonds (distance) P-C4' energy: -155.890 flat angles C4'-P-C4' energy: -178.330 flat angles P-C4'-P energy: -130.911 tors. eta vs tors. theta energy: -274.020 Dist. restrs. and SS energy: 48.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -2803.996636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2803.996636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2855.929765 (E_RNA) where: Base-Base interactions energy: -1972.364 where: short stacking energy: -810.248 Base-Backbone interact. energy: -4.187 local terms energy: -879.378536 where: bonds (distance) C4'-P energy: -151.506 bonds (distance) P-C4' energy: -153.432 flat angles C4'-P-C4' energy: -182.011 flat angles P-C4'-P energy: -135.521 tors. eta vs tors. theta energy: -256.908 Dist. restrs. and SS energy: 51.933 (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: 8 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -2669.447827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2669.447827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2717.971870 (E_RNA) where: Base-Base interactions energy: -1877.874 where: short stacking energy: -773.113 Base-Backbone interact. energy: 1.149 local terms energy: -841.246604 where: bonds (distance) C4'-P energy: -158.424 bonds (distance) P-C4' energy: -152.859 flat angles C4'-P-C4' energy: -177.084 flat angles P-C4'-P energy: -120.357 tors. eta vs tors. theta energy: -232.522 Dist. restrs. and SS energy: 48.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -2625.852005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2625.852005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2673.953062 (E_RNA) where: Base-Base interactions energy: -1848.276 where: short stacking energy: -768.778 Base-Backbone interact. energy: -3.698 local terms energy: -821.979215 where: bonds (distance) C4'-P energy: -157.898 bonds (distance) P-C4' energy: -135.059 flat angles C4'-P-C4' energy: -168.156 flat angles P-C4'-P energy: -118.834 tors. eta vs tors. theta energy: -242.032 Dist. restrs. and SS energy: 48.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -2570.184616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2570.184616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2617.325983 (E_RNA) where: Base-Base interactions energy: -1848.142 where: short stacking energy: -752.863 Base-Backbone interact. energy: -1.576 local terms energy: -767.607458 where: bonds (distance) C4'-P energy: -133.023 bonds (distance) P-C4' energy: -120.785 flat angles C4'-P-C4' energy: -173.089 flat angles P-C4'-P energy: -101.946 tors. eta vs tors. theta energy: -238.764 Dist. restrs. and SS energy: 47.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -2340.195005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2340.195005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2382.928386 (E_RNA) where: Base-Base interactions energy: -1670.994 where: short stacking energy: -716.114 Base-Backbone interact. energy: -4.677 local terms energy: -707.257946 where: bonds (distance) C4'-P energy: -109.713 bonds (distance) P-C4' energy: -107.438 flat angles C4'-P-C4' energy: -158.952 flat angles P-C4'-P energy: -110.597 tors. eta vs tors. theta energy: -220.558 Dist. restrs. and SS energy: 42.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -2225.673238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.673238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2278.605288 (E_RNA) where: Base-Base interactions energy: -1520.826 where: short stacking energy: -638.223 Base-Backbone interact. energy: -0.748 local terms energy: -757.031289 where: bonds (distance) C4'-P energy: -138.990 bonds (distance) P-C4' energy: -142.257 flat angles C4'-P-C4' energy: -151.307 flat angles P-C4'-P energy: -106.775 tors. eta vs tors. theta energy: -217.703 Dist. restrs. and SS energy: 52.932 (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: 414 Temperature: 1.300000 Total energy: -2101.195978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.195978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.828488 (E_RNA) where: Base-Base interactions energy: -1475.085 where: short stacking energy: -628.385 Base-Backbone interact. energy: -1.443 local terms energy: -679.300691 where: bonds (distance) C4'-P energy: -125.659 bonds (distance) P-C4' energy: -132.501 flat angles C4'-P-C4' energy: -142.296 flat angles P-C4'-P energy: -100.114 tors. eta vs tors. theta energy: -178.731 Dist. restrs. and SS energy: 54.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -1868.944995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.944995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.731481 (E_RNA) where: Base-Base interactions energy: -1352.791 where: short stacking energy: -570.910 Base-Backbone interact. energy: 3.835 local terms energy: -583.775828 where: bonds (distance) C4'-P energy: -117.131 bonds (distance) P-C4' energy: -129.696 flat angles C4'-P-C4' energy: -120.918 flat angles P-C4'-P energy: -53.664 tors. eta vs tors. theta energy: -162.367 Dist. restrs. and SS energy: 63.786 (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: 3 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -2992.503287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2992.503287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3038.174859 (E_RNA) where: Base-Base interactions energy: -2119.842 where: short stacking energy: -895.625 Base-Backbone interact. energy: -0.300 local terms energy: -918.032499 where: bonds (distance) C4'-P energy: -160.579 bonds (distance) P-C4' energy: -170.954 flat angles C4'-P-C4' energy: -177.085 flat angles P-C4'-P energy: -127.508 tors. eta vs tors. theta energy: -281.907 Dist. restrs. and SS energy: 45.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -2880.674051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2880.674051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2922.319411 (E_RNA) where: Base-Base interactions energy: -2025.873 where: short stacking energy: -856.056 Base-Backbone interact. energy: -1.011 local terms energy: -895.435872 where: bonds (distance) C4'-P energy: -152.588 bonds (distance) P-C4' energy: -169.277 flat angles C4'-P-C4' energy: -175.339 flat angles P-C4'-P energy: -138.229 tors. eta vs tors. theta energy: -260.002 Dist. restrs. and SS energy: 41.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -2782.238212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2782.238212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2828.583223 (E_RNA) where: Base-Base interactions energy: -1953.247 where: short stacking energy: -819.273 Base-Backbone interact. energy: -0.811 local terms energy: -874.524380 where: bonds (distance) C4'-P energy: -156.326 bonds (distance) P-C4' energy: -139.465 flat angles C4'-P-C4' energy: -182.044 flat angles P-C4'-P energy: -135.756 tors. eta vs tors. theta energy: -260.934 Dist. restrs. and SS energy: 46.345 (S_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: 415 Temperature: 1.050000 Total energy: -2674.020258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2674.020258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2722.145215 (E_RNA) where: Base-Base interactions energy: -1901.444 where: short stacking energy: -798.828 Base-Backbone interact. energy: -3.533 local terms energy: -817.167435 where: bonds (distance) C4'-P energy: -155.338 bonds (distance) P-C4' energy: -129.786 flat angles C4'-P-C4' energy: -171.708 flat angles P-C4'-P energy: -111.222 tors. eta vs tors. theta energy: -249.114 Dist. restrs. and SS energy: 48.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -2637.275273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2637.275273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2686.712291 (E_RNA) where: Base-Base interactions energy: -1864.615 where: short stacking energy: -792.595 Base-Backbone interact. energy: 0.264 local terms energy: -822.361631 where: bonds (distance) C4'-P energy: -135.862 bonds (distance) P-C4' energy: -137.094 flat angles C4'-P-C4' energy: -163.863 flat angles P-C4'-P energy: -126.075 tors. eta vs tors. theta energy: -259.468 Dist. restrs. and SS energy: 49.437 (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: 6 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -2521.170625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2521.170625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2578.821629 (E_RNA) where: Base-Base interactions energy: -1771.791 where: short stacking energy: -746.212 Base-Backbone interact. energy: -3.103 local terms energy: -803.927937 where: bonds (distance) C4'-P energy: -135.937 bonds (distance) P-C4' energy: -143.608 flat angles C4'-P-C4' energy: -174.923 flat angles P-C4'-P energy: -110.737 tors. eta vs tors. theta energy: -238.723 Dist. restrs. and SS energy: 57.651 (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: 2 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -2356.301932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2356.301932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2398.171192 (E_RNA) where: Base-Base interactions energy: -1643.324 where: short stacking energy: -690.558 Base-Backbone interact. energy: -1.732 local terms energy: -753.115045 where: bonds (distance) C4'-P energy: -131.473 bonds (distance) P-C4' energy: -132.382 flat angles C4'-P-C4' energy: -158.143 flat angles P-C4'-P energy: -101.998 tors. eta vs tors. theta energy: -229.119 Dist. restrs. and SS energy: 41.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -2216.853625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.853625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2276.348697 (E_RNA) where: Base-Base interactions energy: -1561.690 where: short stacking energy: -650.931 Base-Backbone interact. energy: -1.991 local terms energy: -712.667742 where: bonds (distance) C4'-P energy: -120.482 bonds (distance) P-C4' energy: -156.191 flat angles C4'-P-C4' energy: -147.594 flat angles P-C4'-P energy: -99.998 tors. eta vs tors. theta energy: -188.404 Dist. restrs. and SS energy: 59.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -2068.499809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.499809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.225295 (E_RNA) where: Base-Base interactions energy: -1481.923 where: short stacking energy: -616.008 Base-Backbone interact. energy: 0.295 local terms energy: -641.596468 where: bonds (distance) C4'-P energy: -119.185 bonds (distance) P-C4' energy: -114.876 flat angles C4'-P-C4' energy: -127.962 flat angles P-C4'-P energy: -90.816 tors. eta vs tors. theta energy: -188.757 Dist. restrs. and SS energy: 54.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -1844.742880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.742880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.759897 (E_RNA) where: Base-Base interactions energy: -1294.292 where: short stacking energy: -531.082 Base-Backbone interact. energy: -1.247 local terms energy: -609.220883 where: bonds (distance) C4'-P energy: -116.585 bonds (distance) P-C4' energy: -109.138 flat angles C4'-P-C4' energy: -143.163 flat angles P-C4'-P energy: -89.966 tors. eta vs tors. theta energy: -150.369 Dist. restrs. and SS energy: 60.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -2984.796814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2984.796814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3034.079266 (E_RNA) where: Base-Base interactions energy: -2138.207 where: short stacking energy: -896.403 Base-Backbone interact. energy: 1.726 local terms energy: -897.598270 where: bonds (distance) C4'-P energy: -160.772 bonds (distance) P-C4' energy: -147.457 flat angles C4'-P-C4' energy: -183.281 flat angles P-C4'-P energy: -127.619 tors. eta vs tors. theta energy: -278.469 Dist. restrs. and SS energy: 49.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -2914.799050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2914.799050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2961.237324 (E_RNA) where: Base-Base interactions energy: -2060.794 where: short stacking energy: -878.678 Base-Backbone interact. energy: -2.057 local terms energy: -898.386659 where: bonds (distance) C4'-P energy: -153.397 bonds (distance) P-C4' energy: -154.897 flat angles C4'-P-C4' energy: -193.674 flat angles P-C4'-P energy: -128.338 tors. eta vs tors. theta energy: -268.081 Dist. restrs. and SS energy: 46.438 (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: 5 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -2781.996824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2781.996824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2830.721852 (E_RNA) where: Base-Base interactions energy: -1965.810 where: short stacking energy: -833.342 Base-Backbone interact. energy: -3.067 local terms energy: -861.844550 where: bonds (distance) C4'-P energy: -147.301 bonds (distance) P-C4' energy: -144.308 flat angles C4'-P-C4' energy: -188.432 flat angles P-C4'-P energy: -124.617 tors. eta vs tors. theta energy: -257.187 Dist. restrs. and SS energy: 48.725 (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: 8 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -2697.489246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2697.489246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2750.628936 (E_RNA) where: Base-Base interactions energy: -1917.130 where: short stacking energy: -808.504 Base-Backbone interact. energy: -1.836 local terms energy: -831.662521 where: bonds (distance) C4'-P energy: -136.783 bonds (distance) P-C4' energy: -141.438 flat angles C4'-P-C4' energy: -188.388 flat angles P-C4'-P energy: -111.490 tors. eta vs tors. theta energy: -253.563 Dist. restrs. and SS energy: 53.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -2608.675533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2608.675533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2653.703349 (E_RNA) where: Base-Base interactions energy: -1819.909 where: short stacking energy: -778.717 Base-Backbone interact. energy: 1.133 local terms energy: -834.927800 where: bonds (distance) C4'-P energy: -146.896 bonds (distance) P-C4' energy: -149.690 flat angles C4'-P-C4' energy: -183.354 flat angles P-C4'-P energy: -112.303 tors. eta vs tors. theta energy: -242.685 Dist. restrs. and SS energy: 45.028 (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: 7 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -2566.132765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2566.132765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2615.534401 (E_RNA) where: Base-Base interactions energy: -1806.645 where: short stacking energy: -752.782 Base-Backbone interact. energy: 0.669 local terms energy: -809.558118 where: bonds (distance) C4'-P energy: -145.876 bonds (distance) P-C4' energy: -149.500 flat angles C4'-P-C4' energy: -168.605 flat angles P-C4'-P energy: -105.903 tors. eta vs tors. theta energy: -239.674 Dist. restrs. and SS energy: 49.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -2313.624480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.624480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2362.281633 (E_RNA) where: Base-Base interactions energy: -1604.720 where: short stacking energy: -695.442 Base-Backbone interact. energy: -2.958 local terms energy: -754.603406 where: bonds (distance) C4'-P energy: -140.843 bonds (distance) P-C4' energy: -147.291 flat angles C4'-P-C4' energy: -151.756 flat angles P-C4'-P energy: -103.806 tors. eta vs tors. theta energy: -210.906 Dist. restrs. and SS energy: 48.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -2192.919844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.919844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.524842 (E_RNA) where: Base-Base interactions energy: -1556.994 where: short stacking energy: -645.567 Base-Backbone interact. energy: 2.277 local terms energy: -685.808456 where: bonds (distance) C4'-P energy: -127.596 bonds (distance) P-C4' energy: -125.162 flat angles C4'-P-C4' energy: -143.098 flat angles P-C4'-P energy: -102.545 tors. eta vs tors. theta energy: -187.408 Dist. restrs. and SS energy: 47.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -2154.766449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.766449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.829712 (E_RNA) where: Base-Base interactions energy: -1525.158 where: short stacking energy: -615.698 Base-Backbone interact. energy: -0.481 local terms energy: -674.191410 where: bonds (distance) C4'-P energy: -135.982 bonds (distance) P-C4' energy: -120.004 flat angles C4'-P-C4' energy: -138.236 flat angles P-C4'-P energy: -94.397 tors. eta vs tors. theta energy: -185.573 Dist. restrs. and SS energy: 45.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -1823.119623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.119623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.897332 (E_RNA) where: Base-Base interactions energy: -1267.836 where: short stacking energy: -507.179 Base-Backbone interact. energy: 0.726 local terms energy: -609.786681 where: bonds (distance) C4'-P energy: -116.286 bonds (distance) P-C4' energy: -115.448 flat angles C4'-P-C4' energy: -137.628 flat angles P-C4'-P energy: -102.647 tors. eta vs tors. theta energy: -137.777 Dist. restrs. and SS energy: 53.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -3014.632576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3014.632576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3058.666902 (E_RNA) where: Base-Base interactions energy: -2171.235 where: short stacking energy: -902.603 Base-Backbone interact. energy: -2.285 local terms energy: -885.146495 where: bonds (distance) C4'-P energy: -147.689 bonds (distance) P-C4' energy: -153.325 flat angles C4'-P-C4' energy: -191.261 flat angles P-C4'-P energy: -115.603 tors. eta vs tors. theta energy: -277.269 Dist. restrs. and SS energy: 44.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -2904.021828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2904.021828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2954.761032 (E_RNA) where: Base-Base interactions energy: -2033.432 where: short stacking energy: -866.395 Base-Backbone interact. energy: -1.541 local terms energy: -919.788800 where: bonds (distance) C4'-P energy: -161.678 bonds (distance) P-C4' energy: -162.593 flat angles C4'-P-C4' energy: -186.763 flat angles P-C4'-P energy: -135.645 tors. eta vs tors. theta energy: -273.110 Dist. restrs. and SS energy: 50.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -2762.452136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2762.452136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2808.775875 (E_RNA) where: Base-Base interactions energy: -1958.830 where: short stacking energy: -822.680 Base-Backbone interact. energy: 1.460 local terms energy: -851.405530 where: bonds (distance) C4'-P energy: -148.051 bonds (distance) P-C4' energy: -138.083 flat angles C4'-P-C4' energy: -185.892 flat angles P-C4'-P energy: -125.789 tors. eta vs tors. theta energy: -253.590 Dist. restrs. and SS energy: 46.324 (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: 8 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -2741.689407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2741.689407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2795.716309 (E_RNA) where: Base-Base interactions energy: -1925.298 where: short stacking energy: -802.018 Base-Backbone interact. energy: -3.937 local terms energy: -866.481982 where: bonds (distance) C4'-P energy: -152.835 bonds (distance) P-C4' energy: -149.998 flat angles C4'-P-C4' energy: -181.701 flat angles P-C4'-P energy: -119.039 tors. eta vs tors. theta energy: -262.909 Dist. restrs. and SS energy: 54.027 (S_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: 417 Temperature: 1.100000 Total energy: -2607.105752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2607.105752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2657.025089 (E_RNA) where: Base-Base interactions energy: -1863.891 where: short stacking energy: -777.554 Base-Backbone interact. energy: 1.603 local terms energy: -794.737268 where: bonds (distance) C4'-P energy: -128.510 bonds (distance) P-C4' energy: -149.740 flat angles C4'-P-C4' energy: -170.671 flat angles P-C4'-P energy: -108.119 tors. eta vs tors. theta energy: -237.696 Dist. restrs. and SS energy: 49.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -2555.500062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2555.500062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2604.646178 (E_RNA) where: Base-Base interactions energy: -1817.083 where: short stacking energy: -755.258 Base-Backbone interact. energy: -0.358 local terms energy: -787.204584 where: bonds (distance) C4'-P energy: -136.465 bonds (distance) P-C4' energy: -128.994 flat angles C4'-P-C4' energy: -177.233 flat angles P-C4'-P energy: -110.752 tors. eta vs tors. theta energy: -233.761 Dist. restrs. and SS energy: 49.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -2313.535524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.535524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2360.410908 (E_RNA) where: Base-Base interactions energy: -1654.474 where: short stacking energy: -704.758 Base-Backbone interact. energy: -1.907 local terms energy: -704.030224 where: bonds (distance) C4'-P energy: -126.186 bonds (distance) P-C4' energy: -137.168 flat angles C4'-P-C4' energy: -147.256 flat angles P-C4'-P energy: -91.506 tors. eta vs tors. theta energy: -201.914 Dist. restrs. and SS energy: 46.875 (S_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: 417 Temperature: 1.250000 Total energy: -2204.286684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.286684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.156923 (E_RNA) where: Base-Base interactions energy: -1571.221 where: short stacking energy: -650.176 Base-Backbone interact. energy: -1.828 local terms energy: -684.108154 where: bonds (distance) C4'-P energy: -115.992 bonds (distance) P-C4' energy: -123.771 flat angles C4'-P-C4' energy: -158.120 flat angles P-C4'-P energy: -89.539 tors. eta vs tors. theta energy: -196.687 Dist. restrs. and SS energy: 52.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -2118.984696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.984696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.696448 (E_RNA) where: Base-Base interactions energy: -1512.718 where: short stacking energy: -595.969 Base-Backbone interact. energy: 1.655 local terms energy: -663.632857 where: bonds (distance) C4'-P energy: -118.297 bonds (distance) P-C4' energy: -126.758 flat angles C4'-P-C4' energy: -149.563 flat angles P-C4'-P energy: -96.031 tors. eta vs tors. theta energy: -172.984 Dist. restrs. and SS energy: 55.712 (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: 10 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -1811.996018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.996018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.158588 (E_RNA) where: Base-Base interactions energy: -1273.340 where: short stacking energy: -501.088 Base-Backbone interact. energy: 0.332 local terms energy: -604.150069 where: bonds (distance) C4'-P energy: -121.049 bonds (distance) P-C4' energy: -133.615 flat angles C4'-P-C4' energy: -127.635 flat angles P-C4'-P energy: -83.145 tors. eta vs tors. theta energy: -138.706 Dist. restrs. and SS energy: 65.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -3021.319044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3021.319044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3069.809584 (E_RNA) where: Base-Base interactions energy: -2151.273 where: short stacking energy: -898.225 Base-Backbone interact. energy: -3.770 local terms energy: -914.766771 where: bonds (distance) C4'-P energy: -148.806 bonds (distance) P-C4' energy: -161.553 flat angles C4'-P-C4' energy: -191.210 flat angles P-C4'-P energy: -133.716 tors. eta vs tors. theta energy: -279.482 Dist. restrs. and SS energy: 48.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -2855.707884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2855.707884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2901.763109 (E_RNA) where: Base-Base interactions energy: -2014.278 where: short stacking energy: -859.688 Base-Backbone interact. energy: -0.384 local terms energy: -887.100834 where: bonds (distance) C4'-P energy: -161.814 bonds (distance) P-C4' energy: -156.061 flat angles C4'-P-C4' energy: -175.865 flat angles P-C4'-P energy: -124.540 tors. eta vs tors. theta energy: -268.821 Dist. restrs. and SS energy: 46.055 (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: 8 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -2781.422583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2781.422583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2830.901403 (E_RNA) where: Base-Base interactions energy: -2001.229 where: short stacking energy: -847.437 Base-Backbone interact. energy: -5.077 local terms energy: -824.595682 where: bonds (distance) C4'-P energy: -138.579 bonds (distance) P-C4' energy: -143.954 flat angles C4'-P-C4' energy: -175.030 flat angles P-C4'-P energy: -96.944 tors. eta vs tors. theta energy: -270.089 Dist. restrs. and SS energy: 49.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -2714.294768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2714.294768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2759.334936 (E_RNA) where: Base-Base interactions energy: -1919.805 where: short stacking energy: -815.330 Base-Backbone interact. energy: 1.850 local terms energy: -841.379250 where: bonds (distance) C4'-P energy: -140.771 bonds (distance) P-C4' energy: -142.012 flat angles C4'-P-C4' energy: -182.132 flat angles P-C4'-P energy: -127.640 tors. eta vs tors. theta energy: -248.824 Dist. restrs. and SS energy: 45.040 (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: 7 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -2602.358789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2602.358789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2646.725701 (E_RNA) where: Base-Base interactions energy: -1822.861 where: short stacking energy: -764.314 Base-Backbone interact. energy: -0.032 local terms energy: -823.832130 where: bonds (distance) C4'-P energy: -149.838 bonds (distance) P-C4' energy: -133.385 flat angles C4'-P-C4' energy: -180.005 flat angles P-C4'-P energy: -123.464 tors. eta vs tors. theta energy: -237.140 Dist. restrs. and SS energy: 44.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -2577.103944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2577.103944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2631.452359 (E_RNA) where: Base-Base interactions energy: -1820.921 where: short stacking energy: -752.718 Base-Backbone interact. energy: -0.789 local terms energy: -809.742596 where: bonds (distance) C4'-P energy: -144.092 bonds (distance) P-C4' energy: -156.173 flat angles C4'-P-C4' energy: -168.976 flat angles P-C4'-P energy: -101.707 tors. eta vs tors. theta energy: -238.794 Dist. restrs. and SS energy: 54.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -2363.254468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2363.254468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2409.842499 (E_RNA) where: Base-Base interactions energy: -1672.235 where: short stacking energy: -706.478 Base-Backbone interact. energy: 3.470 local terms energy: -741.076923 where: bonds (distance) C4'-P energy: -126.793 bonds (distance) P-C4' energy: -137.862 flat angles C4'-P-C4' energy: -164.477 flat angles P-C4'-P energy: -87.451 tors. eta vs tors. theta energy: -224.494 Dist. restrs. and SS energy: 46.588 (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: 9 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -2224.338133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.338133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.437323 (E_RNA) where: Base-Base interactions energy: -1544.388 where: short stacking energy: -676.307 Base-Backbone interact. energy: -4.435 local terms energy: -726.614728 where: bonds (distance) C4'-P energy: -123.692 bonds (distance) P-C4' energy: -128.579 flat angles C4'-P-C4' energy: -171.598 flat angles P-C4'-P energy: -87.515 tors. eta vs tors. theta energy: -215.231 Dist. restrs. and SS energy: 51.099 (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: 4 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -2147.713070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.713070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.687850 (E_RNA) where: Base-Base interactions energy: -1516.372 where: short stacking energy: -640.147 Base-Backbone interact. energy: -3.904 local terms energy: -691.412099 where: bonds (distance) C4'-P energy: -140.751 bonds (distance) P-C4' energy: -121.834 flat angles C4'-P-C4' energy: -144.119 flat angles P-C4'-P energy: -90.932 tors. eta vs tors. theta energy: -193.776 Dist. restrs. and SS energy: 63.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -1844.417571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.417571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.572668 (E_RNA) where: Base-Base interactions energy: -1296.143 where: short stacking energy: -530.434 Base-Backbone interact. energy: -1.766 local terms energy: -609.663071 where: bonds (distance) C4'-P energy: -131.550 bonds (distance) P-C4' energy: -121.250 flat angles C4'-P-C4' energy: -132.190 flat angles P-C4'-P energy: -90.573 tors. eta vs tors. theta energy: -134.099 Dist. restrs. and SS energy: 63.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -3034.021186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3034.021186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3076.717186 (E_RNA) where: Base-Base interactions energy: -2155.103 where: short stacking energy: -894.895 Base-Backbone interact. energy: 0.026 local terms energy: -921.640586 where: bonds (distance) C4'-P energy: -153.185 bonds (distance) P-C4' energy: -154.072 flat angles C4'-P-C4' energy: -196.771 flat angles P-C4'-P energy: -130.144 tors. eta vs tors. theta energy: -287.470 Dist. restrs. and SS energy: 42.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -2878.445245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2878.445245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2919.955583 (E_RNA) where: Base-Base interactions energy: -2019.882 where: short stacking energy: -866.727 Base-Backbone interact. energy: 0.828 local terms energy: -900.901718 where: bonds (distance) C4'-P energy: -150.346 bonds (distance) P-C4' energy: -156.649 flat angles C4'-P-C4' energy: -180.914 flat angles P-C4'-P energy: -138.458 tors. eta vs tors. theta energy: -274.534 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: 8 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -2783.682652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2783.682652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2832.237551 (E_RNA) where: Base-Base interactions energy: -1955.445 where: short stacking energy: -830.268 Base-Backbone interact. energy: -3.389 local terms energy: -873.404072 where: bonds (distance) C4'-P energy: -160.207 bonds (distance) P-C4' energy: -158.910 flat angles C4'-P-C4' energy: -186.093 flat angles P-C4'-P energy: -114.004 tors. eta vs tors. theta energy: -254.189 Dist. restrs. and SS energy: 48.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -2723.874350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2723.874350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2775.608305 (E_RNA) where: Base-Base interactions energy: -1938.945 where: short stacking energy: -824.923 Base-Backbone interact. energy: -3.883 local terms energy: -832.780681 where: bonds (distance) C4'-P energy: -140.266 bonds (distance) P-C4' energy: -161.181 flat angles C4'-P-C4' energy: -170.537 flat angles P-C4'-P energy: -112.612 tors. eta vs tors. theta energy: -248.185 Dist. restrs. and SS energy: 51.734 (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: 7 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -2625.900923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2625.900923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2672.526987 (E_RNA) where: Base-Base interactions energy: -1853.812 where: short stacking energy: -806.913 Base-Backbone interact. energy: -1.609 local terms energy: -817.106607 where: bonds (distance) C4'-P energy: -141.458 bonds (distance) P-C4' energy: -143.393 flat angles C4'-P-C4' energy: -171.013 flat angles P-C4'-P energy: -112.623 tors. eta vs tors. theta energy: -248.620 Dist. restrs. and SS energy: 46.626 (S_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: 419 Temperature: 1.150000 Total energy: -2584.350375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2584.350375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2632.834266 (E_RNA) where: Base-Base interactions energy: -1872.779 where: short stacking energy: -757.835 Base-Backbone interact. energy: 4.915 local terms energy: -764.970186 where: bonds (distance) C4'-P energy: -137.066 bonds (distance) P-C4' energy: -113.836 flat angles C4'-P-C4' energy: -164.427 flat angles P-C4'-P energy: -113.280 tors. eta vs tors. theta energy: -236.362 Dist. restrs. and SS energy: 48.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -2343.584306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2343.584306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2393.070079 (E_RNA) where: Base-Base interactions energy: -1655.196 where: short stacking energy: -712.961 Base-Backbone interact. energy: 3.279 local terms energy: -741.153424 where: bonds (distance) C4'-P energy: -138.079 bonds (distance) P-C4' energy: -136.302 flat angles C4'-P-C4' energy: -145.432 flat angles P-C4'-P energy: -95.136 tors. eta vs tors. theta energy: -226.205 Dist. restrs. and SS energy: 49.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -2153.374643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.374643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.504061 (E_RNA) where: Base-Base interactions energy: -1495.244 where: short stacking energy: -632.762 Base-Backbone interact. energy: 2.641 local terms energy: -716.901857 where: bonds (distance) C4'-P energy: -113.289 bonds (distance) P-C4' energy: -135.188 flat angles C4'-P-C4' energy: -157.571 flat angles P-C4'-P energy: -117.688 tors. eta vs tors. theta energy: -193.166 Dist. restrs. and SS energy: 56.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -2110.035433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.035433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.072665 (E_RNA) where: Base-Base interactions energy: -1532.946 where: short stacking energy: -643.891 Base-Backbone interact. energy: 4.369 local terms energy: -629.494926 where: bonds (distance) C4'-P energy: -123.026 bonds (distance) P-C4' energy: -94.726 flat angles C4'-P-C4' energy: -148.644 flat angles P-C4'-P energy: -88.209 tors. eta vs tors. theta energy: -174.890 Dist. restrs. and SS energy: 48.037 (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: 419 Temperature: 1.350000 Total energy: -1843.663552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.663552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.315536 (E_RNA) where: Base-Base interactions energy: -1329.310 where: short stacking energy: -550.140 Base-Backbone interact. energy: -3.886 local terms energy: -566.119450 where: bonds (distance) C4'-P energy: -122.233 bonds (distance) P-C4' energy: -119.360 flat angles C4'-P-C4' energy: -116.493 flat angles P-C4'-P energy: -54.112 tors. eta vs tors. theta energy: -153.921 Dist. restrs. and SS energy: 55.652 (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: 3 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -2993.952562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2993.952562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3039.548780 (E_RNA) where: Base-Base interactions energy: -2128.932 where: short stacking energy: -869.729 Base-Backbone interact. energy: 0.289 local terms energy: -910.905866 where: bonds (distance) C4'-P energy: -163.020 bonds (distance) P-C4' energy: -170.492 flat angles C4'-P-C4' energy: -182.165 flat angles P-C4'-P energy: -126.104 tors. eta vs tors. theta energy: -269.125 Dist. restrs. and SS energy: 45.596 (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: 1 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -2857.706865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2857.706865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2906.186681 (E_RNA) where: Base-Base interactions energy: -2008.948 where: short stacking energy: -852.596 Base-Backbone interact. energy: -1.633 local terms energy: -895.606039 where: bonds (distance) C4'-P energy: -148.405 bonds (distance) P-C4' energy: -161.709 flat angles C4'-P-C4' energy: -180.074 flat angles P-C4'-P energy: -124.046 tors. eta vs tors. theta energy: -281.372 Dist. restrs. and SS energy: 48.480 (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: 5 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -2768.677638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2768.677638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2816.634493 (E_RNA) where: Base-Base interactions energy: -1921.252 where: short stacking energy: -814.879 Base-Backbone interact. energy: -3.985 local terms energy: -891.397118 where: bonds (distance) C4'-P energy: -164.232 bonds (distance) P-C4' energy: -161.401 flat angles C4'-P-C4' energy: -174.264 flat angles P-C4'-P energy: -119.091 tors. eta vs tors. theta energy: -272.410 Dist. restrs. and SS energy: 47.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -2763.458648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2763.458648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2810.819832 (E_RNA) where: Base-Base interactions energy: -1940.890 where: short stacking energy: -814.324 Base-Backbone interact. energy: 0.916 local terms energy: -870.845838 where: bonds (distance) C4'-P energy: -158.767 bonds (distance) P-C4' energy: -158.168 flat angles C4'-P-C4' energy: -168.720 flat angles P-C4'-P energy: -139.987 tors. eta vs tors. theta energy: -245.204 Dist. restrs. and SS energy: 47.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -2566.514615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2566.514615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2613.758138 (E_RNA) where: Base-Base interactions energy: -1817.413 where: short stacking energy: -785.710 Base-Backbone interact. energy: 3.364 local terms energy: -799.709407 where: bonds (distance) C4'-P energy: -129.709 bonds (distance) P-C4' energy: -151.744 flat angles C4'-P-C4' energy: -163.636 flat angles P-C4'-P energy: -114.383 tors. eta vs tors. theta energy: -240.237 Dist. restrs. and SS energy: 47.244 (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: 6 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -2584.744639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2584.744639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2633.490707 (E_RNA) where: Base-Base interactions energy: -1842.269 where: short stacking energy: -768.408 Base-Backbone interact. energy: 2.744 local terms energy: -793.965524 where: bonds (distance) C4'-P energy: -143.338 bonds (distance) P-C4' energy: -147.779 flat angles C4'-P-C4' energy: -170.215 flat angles P-C4'-P energy: -98.624 tors. eta vs tors. theta energy: -234.010 Dist. restrs. and SS energy: 48.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -2326.965213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.965213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2373.779017 (E_RNA) where: Base-Base interactions energy: -1654.038 where: short stacking energy: -712.681 Base-Backbone interact. energy: 1.989 local terms energy: -721.729443 where: bonds (distance) C4'-P energy: -124.670 bonds (distance) P-C4' energy: -131.665 flat angles C4'-P-C4' energy: -159.513 flat angles P-C4'-P energy: -95.051 tors. eta vs tors. theta energy: -210.831 Dist. restrs. and SS energy: 46.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -2185.399389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.399389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.960597 (E_RNA) where: Base-Base interactions energy: -1547.982 where: short stacking energy: -647.971 Base-Backbone interact. energy: -1.540 local terms energy: -690.438544 where: bonds (distance) C4'-P energy: -135.096 bonds (distance) P-C4' energy: -137.737 flat angles C4'-P-C4' energy: -145.394 flat angles P-C4'-P energy: -79.397 tors. eta vs tors. theta energy: -192.814 Dist. restrs. and SS energy: 54.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -2087.040653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.040653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.401641 (E_RNA) where: Base-Base interactions energy: -1502.050 where: short stacking energy: -613.990 Base-Backbone interact. energy: 0.385 local terms energy: -642.736427 where: bonds (distance) C4'-P energy: -110.576 bonds (distance) P-C4' energy: -120.515 flat angles C4'-P-C4' energy: -139.745 flat angles P-C4'-P energy: -102.639 tors. eta vs tors. theta energy: -169.262 Dist. restrs. and SS energy: 57.361 (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: 420 Temperature: 1.350000 Total energy: -1862.179180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.179180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.291801 (E_RNA) where: Base-Base interactions energy: -1308.349 where: short stacking energy: -541.040 Base-Backbone interact. energy: 3.005 local terms energy: -619.948515 where: bonds (distance) C4'-P energy: -122.609 bonds (distance) P-C4' energy: -123.906 flat angles C4'-P-C4' energy: -142.132 flat angles P-C4'-P energy: -67.921 tors. eta vs tors. theta energy: -163.381 Dist. restrs. and SS energy: 63.113 (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: 3 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -2994.019285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2994.019285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3038.416344 (E_RNA) where: Base-Base interactions energy: -2125.768 where: short stacking energy: -850.859 Base-Backbone interact. energy: -2.848 local terms energy: -909.800264 where: bonds (distance) C4'-P energy: -169.057 bonds (distance) P-C4' energy: -159.753 flat angles C4'-P-C4' energy: -179.613 flat angles P-C4'-P energy: -135.482 tors. eta vs tors. theta energy: -265.895 Dist. restrs. and SS energy: 44.397 (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: 5 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -2873.510223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2873.510223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2921.502493 (E_RNA) where: Base-Base interactions energy: -2025.271 where: short stacking energy: -850.055 Base-Backbone interact. energy: -2.862 local terms energy: -893.370121 where: bonds (distance) C4'-P energy: -148.929 bonds (distance) P-C4' energy: -168.126 flat angles C4'-P-C4' energy: -175.207 flat angles P-C4'-P energy: -131.587 tors. eta vs tors. theta energy: -269.521 Dist. restrs. and SS energy: 47.992 (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: 1 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -2831.708217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2831.708217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2881.923870 (E_RNA) where: Base-Base interactions energy: -2016.088 where: short stacking energy: -882.110 Base-Backbone interact. energy: -2.631 local terms energy: -863.204743 where: bonds (distance) C4'-P energy: -158.339 bonds (distance) P-C4' energy: -137.954 flat angles C4'-P-C4' energy: -183.441 flat angles P-C4'-P energy: -114.347 tors. eta vs tors. theta energy: -269.124 Dist. restrs. and SS energy: 50.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -2731.634699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2731.634699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2778.254491 (E_RNA) where: Base-Base interactions energy: -1942.135 where: short stacking energy: -805.015 Base-Backbone interact. energy: -1.731 local terms energy: -834.388377 where: bonds (distance) C4'-P energy: -125.639 bonds (distance) P-C4' energy: -147.342 flat angles C4'-P-C4' energy: -172.590 flat angles P-C4'-P energy: -127.707 tors. eta vs tors. theta energy: -261.111 Dist. restrs. and SS energy: 46.620 (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: 7 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -2613.004409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2613.004409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2666.319632 (E_RNA) where: Base-Base interactions energy: -1839.309 where: short stacking energy: -794.186 Base-Backbone interact. energy: -2.475 local terms energy: -824.535672 where: bonds (distance) C4'-P energy: -142.179 bonds (distance) P-C4' energy: -144.038 flat angles C4'-P-C4' energy: -165.501 flat angles P-C4'-P energy: -109.940 tors. eta vs tors. theta energy: -262.877 Dist. restrs. and SS energy: 53.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -2552.332083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2552.332083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2599.553092 (E_RNA) where: Base-Base interactions energy: -1817.307 where: short stacking energy: -727.493 Base-Backbone interact. energy: -0.855 local terms energy: -781.391538 where: bonds (distance) C4'-P energy: -142.336 bonds (distance) P-C4' energy: -133.456 flat angles C4'-P-C4' energy: -176.408 flat angles P-C4'-P energy: -94.730 tors. eta vs tors. theta energy: -234.462 Dist. restrs. and SS energy: 47.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -2348.363100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2348.363100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2397.451599 (E_RNA) where: Base-Base interactions energy: -1665.287 where: short stacking energy: -696.121 Base-Backbone interact. energy: -1.165 local terms energy: -730.999283 where: bonds (distance) C4'-P energy: -135.167 bonds (distance) P-C4' energy: -120.191 flat angles C4'-P-C4' energy: -168.597 flat angles P-C4'-P energy: -101.833 tors. eta vs tors. theta energy: -205.212 Dist. restrs. and SS energy: 49.088 (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: 421 Temperature: 1.250000 Total energy: -2175.029699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.029699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.428794 (E_RNA) where: Base-Base interactions energy: -1548.772 where: short stacking energy: -619.874 Base-Backbone interact. energy: 4.212 local terms energy: -683.868410 where: bonds (distance) C4'-P energy: -130.496 bonds (distance) P-C4' energy: -131.687 flat angles C4'-P-C4' energy: -149.552 flat angles P-C4'-P energy: -82.035 tors. eta vs tors. theta energy: -190.099 Dist. restrs. and SS energy: 53.399 (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: 9 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -2109.708617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.708617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.158096 (E_RNA) where: Base-Base interactions energy: -1488.885 where: short stacking energy: -607.477 Base-Backbone interact. energy: -1.398 local terms energy: -671.874558 where: bonds (distance) C4'-P energy: -123.488 bonds (distance) P-C4' energy: -120.010 flat angles C4'-P-C4' energy: -151.345 flat angles P-C4'-P energy: -84.727 tors. eta vs tors. theta energy: -192.305 Dist. restrs. and SS energy: 52.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -1800.774611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.774611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.334813 (E_RNA) where: Base-Base interactions energy: -1258.047 where: short stacking energy: -521.546 Base-Backbone interact. energy: 4.660 local terms energy: -607.947781 where: bonds (distance) C4'-P energy: -122.679 bonds (distance) P-C4' energy: -99.801 flat angles C4'-P-C4' energy: -135.182 flat angles P-C4'-P energy: -95.533 tors. eta vs tors. theta energy: -154.753 Dist. restrs. and SS energy: 60.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -3020.876878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3020.876878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3069.602741 (E_RNA) where: Base-Base interactions energy: -2160.775 where: short stacking energy: -873.053 Base-Backbone interact. energy: -1.623 local terms energy: -907.204181 where: bonds (distance) C4'-P energy: -171.598 bonds (distance) P-C4' energy: -144.454 flat angles C4'-P-C4' energy: -188.562 flat angles P-C4'-P energy: -126.510 tors. eta vs tors. theta energy: -276.081 Dist. restrs. and SS energy: 48.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -2869.859382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2869.859382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2913.949774 (E_RNA) where: Base-Base interactions energy: -2008.496 where: short stacking energy: -867.898 Base-Backbone interact. energy: -4.965 local terms energy: -900.488762 where: bonds (distance) C4'-P energy: -164.768 bonds (distance) P-C4' energy: -143.155 flat angles C4'-P-C4' energy: -188.758 flat angles P-C4'-P energy: -128.023 tors. eta vs tors. theta energy: -275.785 Dist. restrs. and SS energy: 44.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -2791.902707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2791.902707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2841.969504 (E_RNA) where: Base-Base interactions energy: -1972.502 where: short stacking energy: -838.573 Base-Backbone interact. energy: -2.969 local terms energy: -866.498599 where: bonds (distance) C4'-P energy: -149.436 bonds (distance) P-C4' energy: -159.049 flat angles C4'-P-C4' energy: -183.349 flat angles P-C4'-P energy: -118.882 tors. eta vs tors. theta energy: -255.783 Dist. restrs. and SS energy: 50.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -2705.717281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2705.717281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2751.649487 (E_RNA) where: Base-Base interactions energy: -1906.947 where: short stacking energy: -820.163 Base-Backbone interact. energy: -2.656 local terms energy: -842.047042 where: bonds (distance) C4'-P energy: -128.805 bonds (distance) P-C4' energy: -144.107 flat angles C4'-P-C4' energy: -186.783 flat angles P-C4'-P energy: -126.058 tors. eta vs tors. theta energy: -256.295 Dist. restrs. and SS energy: 45.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -2592.599983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2592.599983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2642.176998 (E_RNA) where: Base-Base interactions energy: -1816.677 where: short stacking energy: -769.647 Base-Backbone interact. energy: 0.382 local terms energy: -825.881633 where: bonds (distance) C4'-P energy: -142.256 bonds (distance) P-C4' energy: -156.859 flat angles C4'-P-C4' energy: -174.049 flat angles P-C4'-P energy: -118.416 tors. eta vs tors. theta energy: -234.302 Dist. restrs. and SS energy: 49.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -2529.071432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2529.071432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2578.936176 (E_RNA) where: Base-Base interactions energy: -1778.427 where: short stacking energy: -741.737 Base-Backbone interact. energy: -3.919 local terms energy: -796.589724 where: bonds (distance) C4'-P energy: -150.304 bonds (distance) P-C4' energy: -136.306 flat angles C4'-P-C4' energy: -160.116 flat angles P-C4'-P energy: -113.496 tors. eta vs tors. theta energy: -236.368 Dist. restrs. and SS energy: 49.865 (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: 2 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -2369.064192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2369.064192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2417.347389 (E_RNA) where: Base-Base interactions energy: -1690.482 where: short stacking energy: -701.073 Base-Backbone interact. energy: -1.951 local terms energy: -724.915105 where: bonds (distance) C4'-P energy: -119.407 bonds (distance) P-C4' energy: -125.102 flat angles C4'-P-C4' energy: -163.690 flat angles P-C4'-P energy: -102.740 tors. eta vs tors. theta energy: -213.977 Dist. restrs. and SS energy: 48.283 (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: 4 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -2213.295453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.295453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.991826 (E_RNA) where: Base-Base interactions energy: -1549.555 where: short stacking energy: -672.421 Base-Backbone interact. energy: -4.471 local terms energy: -720.965501 where: bonds (distance) C4'-P energy: -136.005 bonds (distance) P-C4' energy: -124.433 flat angles C4'-P-C4' energy: -158.489 flat angles P-C4'-P energy: -97.639 tors. eta vs tors. theta energy: -204.400 Dist. restrs. and SS energy: 61.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -2081.022054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.022054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.308435 (E_RNA) where: Base-Base interactions energy: -1471.475 where: short stacking energy: -613.245 Base-Backbone interact. energy: -0.453 local terms energy: -658.380824 where: bonds (distance) C4'-P energy: -133.756 bonds (distance) P-C4' energy: -126.166 flat angles C4'-P-C4' energy: -125.488 flat angles P-C4'-P energy: -79.627 tors. eta vs tors. theta energy: -193.345 Dist. restrs. and SS energy: 49.286 (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: 422 Temperature: 1.350000 Total energy: -1877.396092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.396092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.742008 (E_RNA) where: Base-Base interactions energy: -1350.683 where: short stacking energy: -555.044 Base-Backbone interact. energy: 2.710 local terms energy: -588.768935 where: bonds (distance) C4'-P energy: -94.760 bonds (distance) P-C4' energy: -116.290 flat angles C4'-P-C4' energy: -128.390 flat angles P-C4'-P energy: -86.486 tors. eta vs tors. theta energy: -162.843 Dist. restrs. and SS energy: 59.346 (S_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: 423 Temperature: 0.900000 Total energy: -3006.424898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3006.424898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3052.962032 (E_RNA) where: Base-Base interactions energy: -2136.221 where: short stacking energy: -878.861 Base-Backbone interact. energy: -2.303 local terms energy: -914.437111 where: bonds (distance) C4'-P energy: -161.826 bonds (distance) P-C4' energy: -152.362 flat angles C4'-P-C4' energy: -196.442 flat angles P-C4'-P energy: -135.341 tors. eta vs tors. theta energy: -268.465 Dist. restrs. and SS energy: 46.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -2835.992352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2835.992352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2884.461447 (E_RNA) where: Base-Base interactions energy: -1990.469 where: short stacking energy: -849.411 Base-Backbone interact. energy: -3.684 local terms energy: -890.308454 where: bonds (distance) C4'-P energy: -146.018 bonds (distance) P-C4' energy: -167.584 flat angles C4'-P-C4' energy: -190.892 flat angles P-C4'-P energy: -125.296 tors. eta vs tors. theta energy: -260.518 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: 3, replica: 1 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -2787.568129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2787.568129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2833.997731 (E_RNA) where: Base-Base interactions energy: -1972.440 where: short stacking energy: -832.958 Base-Backbone interact. energy: -2.443 local terms energy: -859.114528 where: bonds (distance) C4'-P energy: -139.992 bonds (distance) P-C4' energy: -166.023 flat angles C4'-P-C4' energy: -178.032 flat angles P-C4'-P energy: -122.770 tors. eta vs tors. theta energy: -252.298 Dist. restrs. and SS energy: 46.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -2702.380166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2702.380166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2753.904197 (E_RNA) where: Base-Base interactions energy: -1941.673 where: short stacking energy: -810.895 Base-Backbone interact. energy: -1.515 local terms energy: -810.716010 where: bonds (distance) C4'-P energy: -122.983 bonds (distance) P-C4' energy: -138.594 flat angles C4'-P-C4' energy: -170.077 flat angles P-C4'-P energy: -118.831 tors. eta vs tors. theta energy: -260.230 Dist. restrs. and SS energy: 51.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -2582.577867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2582.577867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2634.899373 (E_RNA) where: Base-Base interactions energy: -1817.784 where: short stacking energy: -785.517 Base-Backbone interact. energy: -1.691 local terms energy: -815.423523 where: bonds (distance) C4'-P energy: -134.401 bonds (distance) P-C4' energy: -156.899 flat angles C4'-P-C4' energy: -176.798 flat angles P-C4'-P energy: -106.687 tors. eta vs tors. theta energy: -240.638 Dist. restrs. and SS energy: 52.322 (S_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: 423 Temperature: 1.150000 Total energy: -2562.413574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2562.413574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2612.598116 (E_RNA) where: Base-Base interactions energy: -1812.008 where: short stacking energy: -759.870 Base-Backbone interact. energy: -1.392 local terms energy: -799.198407 where: bonds (distance) C4'-P energy: -144.243 bonds (distance) P-C4' energy: -143.552 flat angles C4'-P-C4' energy: -167.808 flat angles P-C4'-P energy: -112.211 tors. eta vs tors. theta energy: -231.385 Dist. restrs. and SS energy: 50.185 (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: 2 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -2339.498609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2339.498609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2387.740624 (E_RNA) where: Base-Base interactions energy: -1630.878 where: short stacking energy: -717.033 Base-Backbone interact. energy: 1.027 local terms energy: -757.889025 where: bonds (distance) C4'-P energy: -139.102 bonds (distance) P-C4' energy: -125.297 flat angles C4'-P-C4' energy: -168.345 flat angles P-C4'-P energy: -103.249 tors. eta vs tors. theta energy: -221.897 Dist. restrs. and SS energy: 48.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -2232.125677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.125677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.552323 (E_RNA) where: Base-Base interactions energy: -1596.692 where: short stacking energy: -646.035 Base-Backbone interact. energy: -2.575 local terms energy: -685.285850 where: bonds (distance) C4'-P energy: -122.309 bonds (distance) P-C4' energy: -131.259 flat angles C4'-P-C4' energy: -141.786 flat angles P-C4'-P energy: -97.729 tors. eta vs tors. theta energy: -192.202 Dist. restrs. and SS energy: 52.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -2073.343338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.343338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.276699 (E_RNA) where: Base-Base interactions energy: -1492.034 where: short stacking energy: -640.985 Base-Backbone interact. energy: -1.902 local terms energy: -637.340238 where: bonds (distance) C4'-P energy: -117.190 bonds (distance) P-C4' energy: -123.022 flat angles C4'-P-C4' energy: -138.049 flat angles P-C4'-P energy: -79.395 tors. eta vs tors. theta energy: -179.684 Dist. restrs. and SS energy: 57.933 (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: 423 Temperature: 1.350000 Total energy: -1823.794169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.794169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.977053 (E_RNA) where: Base-Base interactions energy: -1278.226 where: short stacking energy: -548.753 Base-Backbone interact. energy: 0.949 local terms energy: -614.700065 where: bonds (distance) C4'-P energy: -113.683 bonds (distance) P-C4' energy: -141.200 flat angles C4'-P-C4' energy: -135.618 flat angles P-C4'-P energy: -90.000 tors. eta vs tors. theta energy: -134.199 Dist. restrs. and SS energy: 68.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -2966.668641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2966.668641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3014.009977 (E_RNA) where: Base-Base interactions energy: -2107.441 where: short stacking energy: -870.854 Base-Backbone interact. energy: -2.743 local terms energy: -903.826484 where: bonds (distance) C4'-P energy: -154.971 bonds (distance) P-C4' energy: -165.119 flat angles C4'-P-C4' energy: -187.201 flat angles P-C4'-P energy: -134.928 tors. eta vs tors. theta energy: -261.608 Dist. restrs. and SS energy: 47.341 (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: 5 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -2850.922822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2850.922822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2898.207721 (E_RNA) where: Base-Base interactions energy: -1991.291 where: short stacking energy: -860.087 Base-Backbone interact. energy: -3.459 local terms energy: -903.458289 where: bonds (distance) C4'-P energy: -163.338 bonds (distance) P-C4' energy: -157.428 flat angles C4'-P-C4' energy: -190.676 flat angles P-C4'-P energy: -118.252 tors. eta vs tors. theta energy: -273.764 Dist. restrs. and SS energy: 47.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -2802.753934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2802.753934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2847.111116 (E_RNA) where: Base-Base interactions energy: -1984.663 where: short stacking energy: -821.841 Base-Backbone interact. energy: -1.575 local terms energy: -860.873367 where: bonds (distance) C4'-P energy: -167.400 bonds (distance) P-C4' energy: -141.653 flat angles C4'-P-C4' energy: -171.040 flat angles P-C4'-P energy: -132.631 tors. eta vs tors. theta energy: -248.150 Dist. restrs. and SS energy: 44.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -2725.101902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2725.101902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2771.128224 (E_RNA) where: Base-Base interactions energy: -1917.811 where: short stacking energy: -807.698 Base-Backbone interact. energy: -2.071 local terms energy: -851.245421 where: bonds (distance) C4'-P energy: -144.199 bonds (distance) P-C4' energy: -142.336 flat angles C4'-P-C4' energy: -176.179 flat angles P-C4'-P energy: -122.146 tors. eta vs tors. theta energy: -266.385 Dist. restrs. and SS energy: 46.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -2601.504477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2601.504477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2652.768251 (E_RNA) where: Base-Base interactions energy: -1848.173 where: short stacking energy: -775.644 Base-Backbone interact. energy: 3.536 local terms energy: -808.131687 where: bonds (distance) C4'-P energy: -154.567 bonds (distance) P-C4' energy: -153.407 flat angles C4'-P-C4' energy: -155.316 flat angles P-C4'-P energy: -112.753 tors. eta vs tors. theta energy: -232.088 Dist. restrs. and SS energy: 51.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -2495.402235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2495.402235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2545.200832 (E_RNA) where: Base-Base interactions energy: -1788.389 where: short stacking energy: -746.394 Base-Backbone interact. energy: -2.372 local terms energy: -754.439521 where: bonds (distance) C4'-P energy: -137.947 bonds (distance) P-C4' energy: -141.238 flat angles C4'-P-C4' energy: -156.058 flat angles P-C4'-P energy: -102.655 tors. eta vs tors. theta energy: -216.541 Dist. restrs. and SS energy: 49.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -2334.357975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2334.357975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2380.326189 (E_RNA) where: Base-Base interactions energy: -1639.283 where: short stacking energy: -703.208 Base-Backbone interact. energy: 0.512 local terms energy: -741.554886 where: bonds (distance) C4'-P energy: -129.968 bonds (distance) P-C4' energy: -142.229 flat angles C4'-P-C4' energy: -154.448 flat angles P-C4'-P energy: -101.737 tors. eta vs tors. theta energy: -213.173 Dist. restrs. and SS energy: 45.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -2179.009916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.009916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.290801 (E_RNA) where: Base-Base interactions energy: -1525.399 where: short stacking energy: -641.315 Base-Backbone interact. energy: -0.964 local terms energy: -711.927763 where: bonds (distance) C4'-P energy: -121.782 bonds (distance) P-C4' energy: -142.530 flat angles C4'-P-C4' energy: -146.745 flat angles P-C4'-P energy: -107.212 tors. eta vs tors. theta energy: -193.658 Dist. restrs. and SS energy: 59.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -2089.903780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.903780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.945236 (E_RNA) where: Base-Base interactions energy: -1471.257 where: short stacking energy: -590.524 Base-Backbone interact. energy: -3.133 local terms energy: -673.555504 where: bonds (distance) C4'-P energy: -125.291 bonds (distance) P-C4' energy: -121.615 flat angles C4'-P-C4' energy: -154.077 flat angles P-C4'-P energy: -97.189 tors. eta vs tors. theta energy: -175.383 Dist. restrs. and SS energy: 58.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -1878.670875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.670875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.926063 (E_RNA) where: Base-Base interactions energy: -1309.556 where: short stacking energy: -544.446 Base-Backbone interact. energy: 4.056 local terms energy: -634.426715 where: bonds (distance) C4'-P energy: -120.905 bonds (distance) P-C4' energy: -124.682 flat angles C4'-P-C4' energy: -160.408 flat angles P-C4'-P energy: -70.755 tors. eta vs tors. theta energy: -157.677 Dist. restrs. and SS energy: 61.255 (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: 425 Temperature: 0.900000 Total energy: -2998.924647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2998.924647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3046.561255 (E_RNA) where: Base-Base interactions energy: -2145.411 where: short stacking energy: -900.165 Base-Backbone interact. energy: -4.012 local terms energy: -897.138030 where: bonds (distance) C4'-P energy: -147.381 bonds (distance) P-C4' energy: -158.465 flat angles C4'-P-C4' energy: -189.710 flat angles P-C4'-P energy: -125.097 tors. eta vs tors. theta energy: -276.485 Dist. restrs. and SS energy: 47.637 (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: 5 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -2844.536907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2844.536907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2894.094006 (E_RNA) where: Base-Base interactions energy: -2019.492 where: short stacking energy: -863.623 Base-Backbone interact. energy: -2.558 local terms energy: -872.044439 where: bonds (distance) C4'-P energy: -143.979 bonds (distance) P-C4' energy: -154.820 flat angles C4'-P-C4' energy: -185.679 flat angles P-C4'-P energy: -123.837 tors. eta vs tors. theta energy: -263.730 Dist. restrs. and SS energy: 49.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -2805.526264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2805.526264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2848.661416 (E_RNA) where: Base-Base interactions energy: -1969.941 where: short stacking energy: -844.923 Base-Backbone interact. energy: -3.135 local terms energy: -875.584828 where: bonds (distance) C4'-P energy: -154.490 bonds (distance) P-C4' energy: -146.523 flat angles C4'-P-C4' energy: -186.883 flat angles P-C4'-P energy: -112.581 tors. eta vs tors. theta energy: -275.107 Dist. restrs. and SS energy: 43.135 (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: 8 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -2756.155990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2756.155990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2803.394379 (E_RNA) where: Base-Base interactions energy: -1953.582 where: short stacking energy: -815.077 Base-Backbone interact. energy: -0.818 local terms energy: -848.994729 where: bonds (distance) C4'-P energy: -149.492 bonds (distance) P-C4' energy: -141.899 flat angles C4'-P-C4' energy: -184.521 flat angles P-C4'-P energy: -115.609 tors. eta vs tors. theta energy: -257.474 Dist. restrs. and SS energy: 47.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -2617.707159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2617.707159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2660.943162 (E_RNA) where: Base-Base interactions energy: -1815.497 where: short stacking energy: -772.862 Base-Backbone interact. energy: -4.476 local terms energy: -840.970037 where: bonds (distance) C4'-P energy: -131.396 bonds (distance) P-C4' energy: -145.799 flat angles C4'-P-C4' energy: -180.207 flat angles P-C4'-P energy: -124.702 tors. eta vs tors. theta energy: -258.866 Dist. restrs. and SS energy: 43.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -2558.287799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2558.287799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2603.941791 (E_RNA) where: Base-Base interactions energy: -1811.228 where: short stacking energy: -746.978 Base-Backbone interact. energy: 2.274 local terms energy: -794.988273 where: bonds (distance) C4'-P energy: -155.869 bonds (distance) P-C4' energy: -146.360 flat angles C4'-P-C4' energy: -165.768 flat angles P-C4'-P energy: -115.807 tors. eta vs tors. theta energy: -211.184 Dist. restrs. and SS energy: 45.654 (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: 2 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -2320.563144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.563144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2370.592903 (E_RNA) where: Base-Base interactions energy: -1617.327 where: short stacking energy: -692.982 Base-Backbone interact. energy: 2.034 local terms energy: -755.299121 where: bonds (distance) C4'-P energy: -140.166 bonds (distance) P-C4' energy: -144.445 flat angles C4'-P-C4' energy: -158.516 flat angles P-C4'-P energy: -96.388 tors. eta vs tors. theta energy: -215.784 Dist. restrs. and SS energy: 50.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -2206.695985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.695985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.136603 (E_RNA) where: Base-Base interactions energy: -1582.562 where: short stacking energy: -662.898 Base-Backbone interact. energy: -2.370 local terms energy: -684.204293 where: bonds (distance) C4'-P energy: -132.222 bonds (distance) P-C4' energy: -134.886 flat angles C4'-P-C4' energy: -140.055 flat angles P-C4'-P energy: -80.906 tors. eta vs tors. theta energy: -196.135 Dist. restrs. and SS energy: 62.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -2093.529655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.529655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.588621 (E_RNA) where: Base-Base interactions energy: -1519.288 where: short stacking energy: -627.088 Base-Backbone interact. energy: 3.147 local terms energy: -636.447787 where: bonds (distance) C4'-P energy: -100.267 bonds (distance) P-C4' energy: -139.072 flat angles C4'-P-C4' energy: -130.407 flat angles P-C4'-P energy: -77.893 tors. eta vs tors. theta energy: -188.810 Dist. restrs. and SS energy: 59.059 (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: 10 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -1865.420818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.420818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.813041 (E_RNA) where: Base-Base interactions energy: -1305.677 where: short stacking energy: -580.505 Base-Backbone interact. energy: -0.579 local terms energy: -607.557307 where: bonds (distance) C4'-P energy: -109.581 bonds (distance) P-C4' energy: -117.843 flat angles C4'-P-C4' energy: -141.917 flat angles P-C4'-P energy: -78.870 tors. eta vs tors. theta energy: -159.345 Dist. restrs. and SS energy: 48.392 (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: 3 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -2975.192734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2975.192734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3024.335508 (E_RNA) where: Base-Base interactions energy: -2107.039 where: short stacking energy: -875.761 Base-Backbone interact. energy: -4.473 local terms energy: -912.823531 where: bonds (distance) C4'-P energy: -164.221 bonds (distance) P-C4' energy: -166.279 flat angles C4'-P-C4' energy: -183.664 flat angles P-C4'-P energy: -136.436 tors. eta vs tors. theta energy: -262.223 Dist. restrs. and SS energy: 49.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -2829.616185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2829.616185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2885.178175 (E_RNA) where: Base-Base interactions energy: -2007.281 where: short stacking energy: -848.368 Base-Backbone interact. energy: -1.980 local terms energy: -875.916787 where: bonds (distance) C4'-P energy: -154.151 bonds (distance) P-C4' energy: -161.717 flat angles C4'-P-C4' energy: -175.034 flat angles P-C4'-P energy: -126.493 tors. eta vs tors. theta energy: -258.522 Dist. restrs. and SS energy: 55.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -2811.937357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2811.937357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2856.876708 (E_RNA) where: Base-Base interactions energy: -1971.886 where: short stacking energy: -858.343 Base-Backbone interact. energy: -1.315 local terms energy: -883.675569 where: bonds (distance) C4'-P energy: -147.309 bonds (distance) P-C4' energy: -149.698 flat angles C4'-P-C4' energy: -180.576 flat angles P-C4'-P energy: -130.985 tors. eta vs tors. theta energy: -275.107 Dist. restrs. and SS energy: 44.939 (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: 8 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -2676.017237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2676.017237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2722.721330 (E_RNA) where: Base-Base interactions energy: -1891.621 where: short stacking energy: -806.405 Base-Backbone interact. energy: -1.868 local terms energy: -829.232778 where: bonds (distance) C4'-P energy: -151.590 bonds (distance) P-C4' energy: -147.754 flat angles C4'-P-C4' energy: -171.688 flat angles P-C4'-P energy: -119.380 tors. eta vs tors. theta energy: -238.821 Dist. restrs. and SS energy: 46.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -2637.611952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2637.611952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2689.946368 (E_RNA) where: Base-Base interactions energy: -1905.228 where: short stacking energy: -801.168 Base-Backbone interact. energy: 2.836 local terms energy: -787.554488 where: bonds (distance) C4'-P energy: -154.810 bonds (distance) P-C4' energy: -117.011 flat angles C4'-P-C4' energy: -161.837 flat angles P-C4'-P energy: -115.379 tors. eta vs tors. theta energy: -238.517 Dist. restrs. and SS energy: 52.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -2565.877443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2565.877443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2620.506422 (E_RNA) where: Base-Base interactions energy: -1825.982 where: short stacking energy: -775.764 Base-Backbone interact. energy: -0.280 local terms energy: -794.244114 where: bonds (distance) C4'-P energy: -146.034 bonds (distance) P-C4' energy: -135.713 flat angles C4'-P-C4' energy: -152.555 flat angles P-C4'-P energy: -113.291 tors. eta vs tors. theta energy: -246.651 Dist. restrs. and SS energy: 54.629 (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: 2 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -2318.219433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.219433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2368.131400 (E_RNA) where: Base-Base interactions energy: -1670.620 where: short stacking energy: -712.931 Base-Backbone interact. energy: 0.598 local terms energy: -698.110157 where: bonds (distance) C4'-P energy: -117.026 bonds (distance) P-C4' energy: -132.803 flat angles C4'-P-C4' energy: -139.866 flat angles P-C4'-P energy: -106.007 tors. eta vs tors. theta energy: -202.409 Dist. restrs. and SS energy: 49.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -2219.751226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.751226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.766114 (E_RNA) where: Base-Base interactions energy: -1566.093 where: short stacking energy: -621.016 Base-Backbone interact. energy: -2.538 local terms energy: -709.134466 where: bonds (distance) C4'-P energy: -123.617 bonds (distance) P-C4' energy: -139.577 flat angles C4'-P-C4' energy: -155.646 flat angles P-C4'-P energy: -106.514 tors. eta vs tors. theta energy: -183.781 Dist. restrs. and SS energy: 58.015 (S_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: 426 Temperature: 1.300000 Total energy: -2043.221127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.221127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.858803 (E_RNA) where: Base-Base interactions energy: -1475.456 where: short stacking energy: -617.772 Base-Backbone interact. energy: -2.435 local terms energy: -631.966917 where: bonds (distance) C4'-P energy: -110.656 bonds (distance) P-C4' energy: -124.836 flat angles C4'-P-C4' energy: -136.524 flat angles P-C4'-P energy: -88.193 tors. eta vs tors. theta energy: -171.758 Dist. restrs. and SS energy: 66.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -1881.418071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.418071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.822062 (E_RNA) where: Base-Base interactions energy: -1355.391 where: short stacking energy: -547.307 Base-Backbone interact. energy: 2.129 local terms energy: -587.560344 where: bonds (distance) C4'-P energy: -88.714 bonds (distance) P-C4' energy: -112.352 flat angles C4'-P-C4' energy: -141.609 flat angles P-C4'-P energy: -100.245 tors. eta vs tors. theta energy: -144.640 Dist. restrs. and SS energy: 59.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -3000.295797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3000.295797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3048.877279 (E_RNA) where: Base-Base interactions energy: -2143.928 where: short stacking energy: -887.200 Base-Backbone interact. energy: -3.425 local terms energy: -901.524764 where: bonds (distance) C4'-P energy: -142.807 bonds (distance) P-C4' energy: -162.355 flat angles C4'-P-C4' energy: -183.723 flat angles P-C4'-P energy: -138.005 tors. eta vs tors. theta energy: -274.634 Dist. restrs. and SS energy: 48.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -2877.071845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2877.071845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2918.742427 (E_RNA) where: Base-Base interactions energy: -2069.534 where: short stacking energy: -873.161 Base-Backbone interact. energy: -0.332 local terms energy: -848.877379 where: bonds (distance) C4'-P energy: -126.406 bonds (distance) P-C4' energy: -142.084 flat angles C4'-P-C4' energy: -186.888 flat angles P-C4'-P energy: -124.995 tors. eta vs tors. theta energy: -268.504 Dist. restrs. and SS energy: 41.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -2797.588372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2797.588372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2848.768384 (E_RNA) where: Base-Base interactions energy: -1988.853 where: short stacking energy: -849.678 Base-Backbone interact. energy: 0.285 local terms energy: -860.200522 where: bonds (distance) C4'-P energy: -134.583 bonds (distance) P-C4' energy: -145.321 flat angles C4'-P-C4' energy: -184.324 flat angles P-C4'-P energy: -128.276 tors. eta vs tors. theta energy: -267.696 Dist. restrs. and SS energy: 51.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -2708.728357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2708.728357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2753.184341 (E_RNA) where: Base-Base interactions energy: -1919.788 where: short stacking energy: -790.408 Base-Backbone interact. energy: -3.382 local terms energy: -830.014293 where: bonds (distance) C4'-P energy: -138.755 bonds (distance) P-C4' energy: -143.425 flat angles C4'-P-C4' energy: -176.081 flat angles P-C4'-P energy: -132.647 tors. eta vs tors. theta energy: -239.107 Dist. restrs. and SS energy: 44.456 (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: 7 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -2636.705281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2636.705281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2692.403370 (E_RNA) where: Base-Base interactions energy: -1872.590 where: short stacking energy: -793.743 Base-Backbone interact. energy: 1.309 local terms energy: -821.122037 where: bonds (distance) C4'-P energy: -150.205 bonds (distance) P-C4' energy: -133.333 flat angles C4'-P-C4' energy: -170.141 flat angles P-C4'-P energy: -120.670 tors. eta vs tors. theta energy: -246.774 Dist. restrs. and SS energy: 55.698 (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: 6 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -2577.170157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2577.170157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2628.957220 (E_RNA) where: Base-Base interactions energy: -1819.744 where: short stacking energy: -772.753 Base-Backbone interact. energy: 1.754 local terms energy: -810.968119 where: bonds (distance) C4'-P energy: -136.391 bonds (distance) P-C4' energy: -149.992 flat angles C4'-P-C4' energy: -164.145 flat angles P-C4'-P energy: -119.326 tors. eta vs tors. theta energy: -241.115 Dist. restrs. and SS energy: 51.787 (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: 427 Temperature: 1.200000 Total energy: -2291.849563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.849563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2350.087845 (E_RNA) where: Base-Base interactions energy: -1619.380 where: short stacking energy: -673.494 Base-Backbone interact. energy: -2.849 local terms energy: -727.858211 where: bonds (distance) C4'-P energy: -120.311 bonds (distance) P-C4' energy: -126.358 flat angles C4'-P-C4' energy: -172.021 flat angles P-C4'-P energy: -107.915 tors. eta vs tors. theta energy: -201.253 Dist. restrs. and SS energy: 58.238 (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: 427 Temperature: 1.250000 Total energy: -2246.734927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.734927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2296.934774 (E_RNA) where: Base-Base interactions energy: -1614.099 where: short stacking energy: -673.186 Base-Backbone interact. energy: -2.407 local terms energy: -680.427810 where: bonds (distance) C4'-P energy: -133.469 bonds (distance) P-C4' energy: -124.016 flat angles C4'-P-C4' energy: -126.606 flat angles P-C4'-P energy: -96.035 tors. eta vs tors. theta energy: -200.303 Dist. restrs. and SS energy: 50.200 (S_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: 427 Temperature: 1.300000 Total energy: -2058.062114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.062114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.557421 (E_RNA) where: Base-Base interactions energy: -1444.873 where: short stacking energy: -599.510 Base-Backbone interact. energy: -3.643 local terms energy: -664.041593 where: bonds (distance) C4'-P energy: -118.417 bonds (distance) P-C4' energy: -130.880 flat angles C4'-P-C4' energy: -148.330 flat angles P-C4'-P energy: -91.325 tors. eta vs tors. theta energy: -175.090 Dist. restrs. and SS energy: 54.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -1888.435609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.435609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.292058 (E_RNA) where: Base-Base interactions energy: -1352.202 where: short stacking energy: -552.205 Base-Backbone interact. energy: 0.828 local terms energy: -593.918294 where: bonds (distance) C4'-P energy: -120.570 bonds (distance) P-C4' energy: -126.901 flat angles C4'-P-C4' energy: -131.901 flat angles P-C4'-P energy: -73.386 tors. eta vs tors. theta energy: -141.161 Dist. restrs. and SS energy: 56.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -3016.110010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3016.110010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3066.404377 (E_RNA) where: Base-Base interactions energy: -2138.928 where: short stacking energy: -885.859 Base-Backbone interact. energy: -1.439 local terms energy: -926.037973 where: bonds (distance) C4'-P energy: -162.701 bonds (distance) P-C4' energy: -165.275 flat angles C4'-P-C4' energy: -186.146 flat angles P-C4'-P energy: -135.866 tors. eta vs tors. theta energy: -276.050 Dist. restrs. and SS energy: 50.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -2868.535820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2868.535820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2914.213799 (E_RNA) where: Base-Base interactions energy: -2030.710 where: short stacking energy: -858.149 Base-Backbone interact. energy: -2.687 local terms energy: -880.816572 where: bonds (distance) C4'-P energy: -151.247 bonds (distance) P-C4' energy: -149.478 flat angles C4'-P-C4' energy: -187.498 flat angles P-C4'-P energy: -129.849 tors. eta vs tors. theta energy: -262.744 Dist. restrs. and SS energy: 45.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -2776.695650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2776.695650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2823.061396 (E_RNA) where: Base-Base interactions energy: -1945.582 where: short stacking energy: -830.536 Base-Backbone interact. energy: -3.757 local terms energy: -873.721745 where: bonds (distance) C4'-P energy: -159.547 bonds (distance) P-C4' energy: -140.437 flat angles C4'-P-C4' energy: -184.807 flat angles P-C4'-P energy: -126.235 tors. eta vs tors. theta energy: -262.696 Dist. restrs. and SS energy: 46.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -2706.216933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2706.216933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2751.188300 (E_RNA) where: Base-Base interactions energy: -1905.985 where: short stacking energy: -809.561 Base-Backbone interact. energy: -3.080 local terms energy: -842.122594 where: bonds (distance) C4'-P energy: -141.530 bonds (distance) P-C4' energy: -140.249 flat angles C4'-P-C4' energy: -181.996 flat angles P-C4'-P energy: -123.243 tors. eta vs tors. theta energy: -255.105 Dist. restrs. and SS energy: 44.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -2668.706811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2668.706811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2714.878904 (E_RNA) where: Base-Base interactions energy: -1905.907 where: short stacking energy: -791.514 Base-Backbone interact. energy: -1.334 local terms energy: -807.637881 where: bonds (distance) C4'-P energy: -136.918 bonds (distance) P-C4' energy: -130.283 flat angles C4'-P-C4' energy: -187.935 flat angles P-C4'-P energy: -95.807 tors. eta vs tors. theta energy: -256.695 Dist. restrs. and SS energy: 46.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -2545.048388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2545.048388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2594.053960 (E_RNA) where: Base-Base interactions energy: -1820.055 where: short stacking energy: -746.658 Base-Backbone interact. energy: -2.187 local terms energy: -771.812510 where: bonds (distance) C4'-P energy: -130.803 bonds (distance) P-C4' energy: -131.349 flat angles C4'-P-C4' energy: -167.878 flat angles P-C4'-P energy: -112.595 tors. eta vs tors. theta energy: -229.187 Dist. restrs. and SS energy: 49.006 (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: 2 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -2331.496813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2331.496813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2384.642030 (E_RNA) where: Base-Base interactions energy: -1623.049 where: short stacking energy: -699.356 Base-Backbone interact. energy: -1.744 local terms energy: -759.849419 where: bonds (distance) C4'-P energy: -130.790 bonds (distance) P-C4' energy: -149.210 flat angles C4'-P-C4' energy: -158.851 flat angles P-C4'-P energy: -105.693 tors. eta vs tors. theta energy: -215.307 Dist. restrs. and SS energy: 53.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -2215.182707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.182707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.343273 (E_RNA) where: Base-Base interactions energy: -1569.483 where: short stacking energy: -652.469 Base-Backbone interact. energy: -1.478 local terms energy: -701.382977 where: bonds (distance) C4'-P energy: -130.354 bonds (distance) P-C4' energy: -128.181 flat angles C4'-P-C4' energy: -153.329 flat angles P-C4'-P energy: -96.941 tors. eta vs tors. theta energy: -192.577 Dist. restrs. and SS energy: 57.161 (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: 9 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -2097.645438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.645438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.038396 (E_RNA) where: Base-Base interactions energy: -1491.286 where: short stacking energy: -621.995 Base-Backbone interact. energy: -1.932 local terms energy: -664.820770 where: bonds (distance) C4'-P energy: -132.801 bonds (distance) P-C4' energy: -106.218 flat angles C4'-P-C4' energy: -156.298 flat angles P-C4'-P energy: -86.194 tors. eta vs tors. theta energy: -183.310 Dist. restrs. and SS energy: 60.393 (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: 428 Temperature: 1.350000 Total energy: -1818.919359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.919359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.860447 (E_RNA) where: Base-Base interactions energy: -1305.223 where: short stacking energy: -546.975 Base-Backbone interact. energy: 1.303 local terms energy: -569.940258 where: bonds (distance) C4'-P energy: -107.135 bonds (distance) P-C4' energy: -105.640 flat angles C4'-P-C4' energy: -132.912 flat angles P-C4'-P energy: -86.667 tors. eta vs tors. theta energy: -137.588 Dist. restrs. and SS energy: 54.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -3001.805718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3001.805718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3045.064835 (E_RNA) where: Base-Base interactions energy: -2115.677 where: short stacking energy: -885.018 Base-Backbone interact. energy: -1.127 local terms energy: -928.261098 where: bonds (distance) C4'-P energy: -148.123 bonds (distance) P-C4' energy: -179.883 flat angles C4'-P-C4' energy: -187.298 flat angles P-C4'-P energy: -134.444 tors. eta vs tors. theta energy: -278.514 Dist. restrs. and SS energy: 43.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -2872.476275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2872.476275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2917.289548 (E_RNA) where: Base-Base interactions energy: -2046.498 where: short stacking energy: -858.588 Base-Backbone interact. energy: -5.045 local terms energy: -865.746239 where: bonds (distance) C4'-P energy: -129.632 bonds (distance) P-C4' energy: -145.957 flat angles C4'-P-C4' energy: -195.514 flat angles P-C4'-P energy: -122.418 tors. eta vs tors. theta energy: -272.226 Dist. restrs. and SS energy: 44.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -2791.852471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2791.852471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2845.192478 (E_RNA) where: Base-Base interactions energy: -1976.605 where: short stacking energy: -824.109 Base-Backbone interact. energy: 2.395 local terms energy: -870.982693 where: bonds (distance) C4'-P energy: -147.283 bonds (distance) P-C4' energy: -163.477 flat angles C4'-P-C4' energy: -174.123 flat angles P-C4'-P energy: -120.890 tors. eta vs tors. theta energy: -265.209 Dist. restrs. and SS energy: 53.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -2703.796383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2703.796383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2751.555994 (E_RNA) where: Base-Base interactions energy: -1911.455 where: short stacking energy: -817.009 Base-Backbone interact. energy: 4.749 local terms energy: -844.850838 where: bonds (distance) C4'-P energy: -158.960 bonds (distance) P-C4' energy: -145.547 flat angles C4'-P-C4' energy: -177.328 flat angles P-C4'-P energy: -113.151 tors. eta vs tors. theta energy: -249.865 Dist. restrs. and SS energy: 47.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -2644.919720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2644.919720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2692.701988 (E_RNA) where: Base-Base interactions energy: -1834.946 where: short stacking energy: -804.602 Base-Backbone interact. energy: -4.412 local terms energy: -853.344409 where: bonds (distance) C4'-P energy: -143.837 bonds (distance) P-C4' energy: -152.898 flat angles C4'-P-C4' energy: -178.395 flat angles P-C4'-P energy: -120.910 tors. eta vs tors. theta energy: -257.304 Dist. restrs. and SS energy: 47.782 (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: 6 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -2558.037843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2558.037843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2609.696745 (E_RNA) where: Base-Base interactions energy: -1823.471 where: short stacking energy: -780.513 Base-Backbone interact. energy: -3.533 local terms energy: -782.693062 where: bonds (distance) C4'-P energy: -154.818 bonds (distance) P-C4' energy: -124.914 flat angles C4'-P-C4' energy: -166.666 flat angles P-C4'-P energy: -95.069 tors. eta vs tors. theta energy: -241.226 Dist. restrs. and SS energy: 51.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -2360.935054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2360.935054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2412.864238 (E_RNA) where: Base-Base interactions energy: -1690.057 where: short stacking energy: -694.705 Base-Backbone interact. energy: -2.096 local terms energy: -720.711160 where: bonds (distance) C4'-P energy: -126.168 bonds (distance) P-C4' energy: -142.155 flat angles C4'-P-C4' energy: -141.229 flat angles P-C4'-P energy: -92.353 tors. eta vs tors. theta energy: -218.806 Dist. restrs. and SS energy: 51.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -2176.343885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.343885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.926706 (E_RNA) where: Base-Base interactions energy: -1546.739 where: short stacking energy: -613.494 Base-Backbone interact. energy: 8.208 local terms energy: -693.395759 where: bonds (distance) C4'-P energy: -132.199 bonds (distance) P-C4' energy: -146.264 flat angles C4'-P-C4' energy: -147.255 flat angles P-C4'-P energy: -95.195 tors. eta vs tors. theta energy: -172.483 Dist. restrs. and SS energy: 55.583 (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: 4 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -2086.572350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.572350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.019177 (E_RNA) where: Base-Base interactions energy: -1484.706 where: short stacking energy: -641.645 Base-Backbone interact. energy: -0.001 local terms energy: -663.312362 where: bonds (distance) C4'-P energy: -107.042 bonds (distance) P-C4' energy: -136.769 flat angles C4'-P-C4' energy: -148.320 flat angles P-C4'-P energy: -89.700 tors. eta vs tors. theta energy: -181.480 Dist. restrs. and SS energy: 61.447 (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: 429 Temperature: 1.350000 Total energy: -1898.303493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.303493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.078821 (E_RNA) where: Base-Base interactions energy: -1308.014 where: short stacking energy: -557.521 Base-Backbone interact. energy: -3.624 local terms energy: -639.441172 where: bonds (distance) C4'-P energy: -121.392 bonds (distance) P-C4' energy: -139.147 flat angles C4'-P-C4' energy: -128.530 flat angles P-C4'-P energy: -98.931 tors. eta vs tors. theta energy: -151.442 Dist. restrs. and SS energy: 52.775 (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: 1 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -2943.337102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2943.337102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2988.388862 (E_RNA) where: Base-Base interactions energy: -2062.391 where: short stacking energy: -862.632 Base-Backbone interact. energy: -3.794 local terms energy: -922.203271 where: bonds (distance) C4'-P energy: -158.134 bonds (distance) P-C4' energy: -180.229 flat angles C4'-P-C4' energy: -185.606 flat angles P-C4'-P energy: -127.287 tors. eta vs tors. theta energy: -270.948 Dist. restrs. and SS energy: 45.052 (S_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: -2947.119301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2947.119301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2990.818443 (E_RNA) where: Base-Base interactions energy: -2091.706 where: short stacking energy: -866.508 Base-Backbone interact. energy: -3.650 local terms energy: -895.462424 where: bonds (distance) C4'-P energy: -159.596 bonds (distance) P-C4' energy: -138.582 flat angles C4'-P-C4' energy: -182.339 flat angles P-C4'-P energy: -144.435 tors. eta vs tors. theta energy: -270.511 Dist. restrs. and SS energy: 43.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -2817.883831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2817.883831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2863.649199 (E_RNA) where: Base-Base interactions energy: -1984.669 where: short stacking energy: -832.151 Base-Backbone interact. energy: 0.744 local terms energy: -879.724063 where: bonds (distance) C4'-P energy: -141.093 bonds (distance) P-C4' energy: -161.248 flat angles C4'-P-C4' energy: -187.718 flat angles P-C4'-P energy: -117.302 tors. eta vs tors. theta energy: -272.363 Dist. restrs. and SS energy: 45.765 (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: 7 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -2710.982310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2710.982310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2752.501807 (E_RNA) where: Base-Base interactions energy: -1904.338 where: short stacking energy: -801.059 Base-Backbone interact. energy: -3.811 local terms energy: -844.352266 where: bonds (distance) C4'-P energy: -141.233 bonds (distance) P-C4' energy: -154.644 flat angles C4'-P-C4' energy: -174.593 flat angles P-C4'-P energy: -132.108 tors. eta vs tors. theta energy: -241.774 Dist. restrs. and SS energy: 41.519 (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: 8 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -2659.869711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2659.869711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2707.375901 (E_RNA) where: Base-Base interactions energy: -1881.826 where: short stacking energy: -810.831 Base-Backbone interact. energy: -2.777 local terms energy: -822.772631 where: bonds (distance) C4'-P energy: -136.982 bonds (distance) P-C4' energy: -145.775 flat angles C4'-P-C4' energy: -179.467 flat angles P-C4'-P energy: -110.235 tors. eta vs tors. theta energy: -250.314 Dist. restrs. and SS energy: 47.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -2546.677953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2546.677953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2598.931060 (E_RNA) where: Base-Base interactions energy: -1819.516 where: short stacking energy: -763.745 Base-Backbone interact. energy: 2.613 local terms energy: -782.028349 where: bonds (distance) C4'-P energy: -142.117 bonds (distance) P-C4' energy: -136.360 flat angles C4'-P-C4' energy: -174.259 flat angles P-C4'-P energy: -94.234 tors. eta vs tors. theta energy: -235.059 Dist. restrs. and SS energy: 52.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -2326.691318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.691318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2380.938906 (E_RNA) where: Base-Base interactions energy: -1665.681 where: short stacking energy: -715.933 Base-Backbone interact. energy: -0.205 local terms energy: -715.052654 where: bonds (distance) C4'-P energy: -122.113 bonds (distance) P-C4' energy: -122.200 flat angles C4'-P-C4' energy: -153.554 flat angles P-C4'-P energy: -100.692 tors. eta vs tors. theta energy: -216.495 Dist. restrs. and SS energy: 54.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -2158.002339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.002339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.990420 (E_RNA) where: Base-Base interactions energy: -1546.104 where: short stacking energy: -653.394 Base-Backbone interact. energy: -0.633 local terms energy: -669.253635 where: bonds (distance) C4'-P energy: -115.887 bonds (distance) P-C4' energy: -108.277 flat angles C4'-P-C4' energy: -148.934 flat angles P-C4'-P energy: -100.721 tors. eta vs tors. theta energy: -195.434 Dist. restrs. and SS energy: 57.988 (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: 4 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -2105.605645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.605645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.661497 (E_RNA) where: Base-Base interactions energy: -1513.495 where: short stacking energy: -617.593 Base-Backbone interact. energy: 0.502 local terms energy: -654.668562 where: bonds (distance) C4'-P energy: -123.112 bonds (distance) P-C4' energy: -111.536 flat angles C4'-P-C4' energy: -149.645 flat angles P-C4'-P energy: -98.562 tors. eta vs tors. theta energy: -171.814 Dist. restrs. and SS energy: 62.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -1912.663211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.663211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.891401 (E_RNA) where: Base-Base interactions energy: -1353.321 where: short stacking energy: -554.628 Base-Backbone interact. energy: 2.605 local terms energy: -617.175519 where: bonds (distance) C4'-P energy: -125.215 bonds (distance) P-C4' energy: -132.779 flat angles C4'-P-C4' energy: -128.527 flat angles P-C4'-P energy: -80.022 tors. eta vs tors. theta energy: -150.633 Dist. restrs. and SS energy: 55.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -2946.281678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2946.281678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2994.526638 (E_RNA) where: Base-Base interactions energy: -2108.757 where: short stacking energy: -883.238 Base-Backbone interact. energy: -1.778 local terms energy: -883.991284 where: bonds (distance) C4'-P energy: -153.891 bonds (distance) P-C4' energy: -153.233 flat angles C4'-P-C4' energy: -177.585 flat angles P-C4'-P energy: -121.406 tors. eta vs tors. theta energy: -277.876 Dist. restrs. and SS energy: 48.245 (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: 3 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -2930.206772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2930.206772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2976.475826 (E_RNA) where: Base-Base interactions energy: -2071.600 where: short stacking energy: -861.511 Base-Backbone interact. energy: -3.329 local terms energy: -901.546430 where: bonds (distance) C4'-P energy: -153.057 bonds (distance) P-C4' energy: -159.299 flat angles C4'-P-C4' energy: -190.708 flat angles P-C4'-P energy: -127.838 tors. eta vs tors. theta energy: -270.645 Dist. restrs. and SS energy: 46.269 (S_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: 431 Temperature: 1.000000 Total energy: -2821.571139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2821.571139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2867.170881 (E_RNA) where: Base-Base interactions energy: -1988.414 where: short stacking energy: -827.885 Base-Backbone interact. energy: -2.786 local terms energy: -875.970560 where: bonds (distance) C4'-P energy: -150.416 bonds (distance) P-C4' energy: -152.342 flat angles C4'-P-C4' energy: -179.106 flat angles P-C4'-P energy: -133.832 tors. eta vs tors. theta energy: -260.274 Dist. restrs. and SS energy: 45.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -2710.863821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2710.863821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2758.124464 (E_RNA) where: Base-Base interactions energy: -1909.277 where: short stacking energy: -796.338 Base-Backbone interact. energy: -2.983 local terms energy: -845.864005 where: bonds (distance) C4'-P energy: -142.010 bonds (distance) P-C4' energy: -152.626 flat angles C4'-P-C4' energy: -184.698 flat angles P-C4'-P energy: -115.707 tors. eta vs tors. theta energy: -250.824 Dist. restrs. and SS energy: 47.261 (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: 8 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -2655.020502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2655.020502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2703.635773 (E_RNA) where: Base-Base interactions energy: -1869.579 where: short stacking energy: -778.766 Base-Backbone interact. energy: 4.022 local terms energy: -838.078639 where: bonds (distance) C4'-P energy: -134.761 bonds (distance) P-C4' energy: -141.700 flat angles C4'-P-C4' energy: -181.527 flat angles P-C4'-P energy: -123.558 tors. eta vs tors. theta energy: -256.532 Dist. restrs. and SS energy: 48.615 (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: 6 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -2549.508333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2549.508333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2597.372008 (E_RNA) where: Base-Base interactions energy: -1815.259 where: short stacking energy: -736.765 Base-Backbone interact. energy: -2.351 local terms energy: -779.762122 where: bonds (distance) C4'-P energy: -145.069 bonds (distance) P-C4' energy: -134.141 flat angles C4'-P-C4' energy: -175.414 flat angles P-C4'-P energy: -101.060 tors. eta vs tors. theta energy: -224.078 Dist. restrs. and SS energy: 47.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -2320.660386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.660386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2372.849374 (E_RNA) where: Base-Base interactions energy: -1632.494 where: short stacking energy: -680.484 Base-Backbone interact. energy: -2.518 local terms energy: -737.836721 where: bonds (distance) C4'-P energy: -136.165 bonds (distance) P-C4' energy: -132.919 flat angles C4'-P-C4' energy: -164.322 flat angles P-C4'-P energy: -100.504 tors. eta vs tors. theta energy: -203.926 Dist. restrs. and SS energy: 52.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -2117.417892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.417892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.457394 (E_RNA) where: Base-Base interactions energy: -1518.242 where: short stacking energy: -644.107 Base-Backbone interact. energy: 1.737 local terms energy: -655.952143 where: bonds (distance) C4'-P energy: -125.995 bonds (distance) P-C4' energy: -104.666 flat angles C4'-P-C4' energy: -151.928 flat angles P-C4'-P energy: -89.521 tors. eta vs tors. theta energy: -183.842 Dist. restrs. and SS energy: 55.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -2041.193997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.193997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.473497 (E_RNA) where: Base-Base interactions energy: -1472.379 where: short stacking energy: -599.635 Base-Backbone interact. energy: 0.130 local terms energy: -618.224136 where: bonds (distance) C4'-P energy: -104.892 bonds (distance) P-C4' energy: -97.040 flat angles C4'-P-C4' energy: -157.848 flat angles P-C4'-P energy: -76.681 tors. eta vs tors. theta energy: -181.763 Dist. restrs. and SS energy: 49.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -1904.727971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.727971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.350894 (E_RNA) where: Base-Base interactions energy: -1326.485 where: short stacking energy: -542.029 Base-Backbone interact. energy: -3.064 local terms energy: -624.801975 where: bonds (distance) C4'-P energy: -128.516 bonds (distance) P-C4' energy: -123.764 flat angles C4'-P-C4' energy: -135.862 flat angles P-C4'-P energy: -74.111 tors. eta vs tors. theta energy: -162.549 Dist. restrs. and SS energy: 49.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -2958.089445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2958.089445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3004.494701 (E_RNA) where: Base-Base interactions energy: -2097.562 where: short stacking energy: -889.967 Base-Backbone interact. energy: 0.398 local terms energy: -907.330335 where: bonds (distance) C4'-P energy: -160.509 bonds (distance) P-C4' energy: -156.795 flat angles C4'-P-C4' energy: -193.602 flat angles P-C4'-P energy: -122.313 tors. eta vs tors. theta energy: -274.112 Dist. restrs. and SS energy: 46.405 (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: 3 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -2960.733126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2960.733126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3008.663777 (E_RNA) where: Base-Base interactions energy: -2098.536 where: short stacking energy: -875.093 Base-Backbone interact. energy: -2.871 local terms energy: -907.257025 where: bonds (distance) C4'-P energy: -156.175 bonds (distance) P-C4' energy: -164.679 flat angles C4'-P-C4' energy: -189.340 flat angles P-C4'-P energy: -129.055 tors. eta vs tors. theta energy: -268.008 Dist. restrs. and SS energy: 47.931 (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: 5 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -2813.163457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2813.163457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2859.443563 (E_RNA) where: Base-Base interactions energy: -1976.546 where: short stacking energy: -830.118 Base-Backbone interact. energy: -1.287 local terms energy: -881.610160 where: bonds (distance) C4'-P energy: -137.100 bonds (distance) P-C4' energy: -166.035 flat angles C4'-P-C4' energy: -179.164 flat angles P-C4'-P energy: -135.176 tors. eta vs tors. theta energy: -264.136 Dist. restrs. and SS energy: 46.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -2704.603553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2704.603553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2751.749327 (E_RNA) where: Base-Base interactions energy: -1879.913 where: short stacking energy: -811.830 Base-Backbone interact. energy: -1.901 local terms energy: -869.935526 where: bonds (distance) C4'-P energy: -146.253 bonds (distance) P-C4' energy: -144.051 flat angles C4'-P-C4' energy: -177.946 flat angles P-C4'-P energy: -133.758 tors. eta vs tors. theta energy: -267.927 Dist. restrs. and SS energy: 47.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -2661.046800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2661.046800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2707.464838 (E_RNA) where: Base-Base interactions energy: -1883.563 where: short stacking energy: -778.942 Base-Backbone interact. energy: 0.515 local terms energy: -824.416248 where: bonds (distance) C4'-P energy: -155.954 bonds (distance) P-C4' energy: -140.469 flat angles C4'-P-C4' energy: -174.962 flat angles P-C4'-P energy: -109.856 tors. eta vs tors. theta energy: -243.176 Dist. restrs. and SS energy: 46.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -2539.883868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2539.883868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2582.070284 (E_RNA) where: Base-Base interactions energy: -1794.573 where: short stacking energy: -727.047 Base-Backbone interact. energy: -4.328 local terms energy: -783.169117 where: bonds (distance) C4'-P energy: -120.554 bonds (distance) P-C4' energy: -144.903 flat angles C4'-P-C4' energy: -176.345 flat angles P-C4'-P energy: -113.034 tors. eta vs tors. theta energy: -228.332 Dist. restrs. and SS energy: 42.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -2334.580296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2334.580296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2376.497467 (E_RNA) where: Base-Base interactions energy: -1638.749 where: short stacking energy: -702.238 Base-Backbone interact. energy: -2.273 local terms energy: -735.475111 where: bonds (distance) C4'-P energy: -136.485 bonds (distance) P-C4' energy: -120.683 flat angles C4'-P-C4' energy: -152.918 flat angles P-C4'-P energy: -107.600 tors. eta vs tors. theta energy: -217.789 Dist. restrs. and SS energy: 41.917 (S_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: 432 Temperature: 1.250000 Total energy: -2081.962410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.962410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.250811 (E_RNA) where: Base-Base interactions energy: -1473.736 where: short stacking energy: -605.373 Base-Backbone interact. energy: 0.315 local terms energy: -655.830238 where: bonds (distance) C4'-P energy: -109.264 bonds (distance) P-C4' energy: -142.505 flat angles C4'-P-C4' energy: -150.501 flat angles P-C4'-P energy: -81.343 tors. eta vs tors. theta energy: -172.218 Dist. restrs. and SS energy: 47.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -2124.428092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.428092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.923160 (E_RNA) where: Base-Base interactions energy: -1552.442 where: short stacking energy: -652.043 Base-Backbone interact. energy: -0.817 local terms energy: -622.663896 where: bonds (distance) C4'-P energy: -130.612 bonds (distance) P-C4' energy: -99.087 flat angles C4'-P-C4' energy: -122.238 flat angles P-C4'-P energy: -81.386 tors. eta vs tors. theta energy: -189.340 Dist. restrs. and SS energy: 51.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -1865.237061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.237061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.132202 (E_RNA) where: Base-Base interactions energy: -1306.540 where: short stacking energy: -533.497 Base-Backbone interact. energy: -0.534 local terms energy: -611.058458 where: bonds (distance) C4'-P energy: -118.777 bonds (distance) P-C4' energy: -131.245 flat angles C4'-P-C4' energy: -125.475 flat angles P-C4'-P energy: -93.063 tors. eta vs tors. theta energy: -142.499 Dist. restrs. and SS energy: 52.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -2969.748345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2969.748345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3017.976601 (E_RNA) where: Base-Base interactions energy: -2132.829 where: short stacking energy: -893.778 Base-Backbone interact. energy: -5.484 local terms energy: -879.663811 where: bonds (distance) C4'-P energy: -138.587 bonds (distance) P-C4' energy: -156.157 flat angles C4'-P-C4' energy: -192.699 flat angles P-C4'-P energy: -119.522 tors. eta vs tors. theta energy: -272.699 Dist. restrs. and SS energy: 48.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -2926.027215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2926.027215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2972.361979 (E_RNA) where: Base-Base interactions energy: -2076.191 where: short stacking energy: -872.347 Base-Backbone interact. energy: -4.624 local terms energy: -891.547475 where: bonds (distance) C4'-P energy: -145.808 bonds (distance) P-C4' energy: -158.553 flat angles C4'-P-C4' energy: -185.780 flat angles P-C4'-P energy: -127.244 tors. eta vs tors. theta energy: -274.162 Dist. restrs. and SS energy: 46.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -2834.141685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2834.141685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2881.940400 (E_RNA) where: Base-Base interactions energy: -2004.553 where: short stacking energy: -826.660 Base-Backbone interact. energy: -0.380 local terms energy: -877.007633 where: bonds (distance) C4'-P energy: -141.417 bonds (distance) P-C4' energy: -159.140 flat angles C4'-P-C4' energy: -174.002 flat angles P-C4'-P energy: -133.706 tors. eta vs tors. theta energy: -268.742 Dist. restrs. and SS energy: 47.799 (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: 7 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -2699.735198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2699.735198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2752.898602 (E_RNA) where: Base-Base interactions energy: -1880.436 where: short stacking energy: -785.028 Base-Backbone interact. energy: -2.766 local terms energy: -869.697140 where: bonds (distance) C4'-P energy: -158.849 bonds (distance) P-C4' energy: -158.510 flat angles C4'-P-C4' energy: -184.090 flat angles P-C4'-P energy: -113.531 tors. eta vs tors. theta energy: -254.718 Dist. restrs. and SS energy: 53.163 (S_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: 433 Temperature: 1.100000 Total energy: -2649.073736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2649.073736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2697.358581 (E_RNA) where: Base-Base interactions energy: -1883.776 where: short stacking energy: -789.841 Base-Backbone interact. energy: 0.459 local terms energy: -814.041405 where: bonds (distance) C4'-P energy: -142.020 bonds (distance) P-C4' energy: -155.425 flat angles C4'-P-C4' energy: -165.889 flat angles P-C4'-P energy: -106.481 tors. eta vs tors. theta energy: -244.225 Dist. restrs. and SS energy: 48.285 (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: 6 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -2519.520306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2519.520306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2569.610650 (E_RNA) where: Base-Base interactions energy: -1811.854 where: short stacking energy: -723.774 Base-Backbone interact. energy: -2.868 local terms energy: -754.888892 where: bonds (distance) C4'-P energy: -141.178 bonds (distance) P-C4' energy: -124.707 flat angles C4'-P-C4' energy: -168.907 flat angles P-C4'-P energy: -112.439 tors. eta vs tors. theta energy: -207.658 Dist. restrs. and SS energy: 50.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -2337.698731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2337.698731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2385.261145 (E_RNA) where: Base-Base interactions energy: -1642.650 where: short stacking energy: -693.426 Base-Backbone interact. energy: -0.689 local terms energy: -741.922272 where: bonds (distance) C4'-P energy: -132.363 bonds (distance) P-C4' energy: -138.189 flat angles C4'-P-C4' energy: -153.826 flat angles P-C4'-P energy: -101.999 tors. eta vs tors. theta energy: -215.545 Dist. restrs. and SS energy: 47.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -2217.715011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.715011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.206150 (E_RNA) where: Base-Base interactions energy: -1569.743 where: short stacking energy: -627.134 Base-Backbone interact. energy: 1.973 local terms energy: -702.435886 where: bonds (distance) C4'-P energy: -117.442 bonds (distance) P-C4' energy: -141.264 flat angles C4'-P-C4' energy: -156.013 flat angles P-C4'-P energy: -100.464 tors. eta vs tors. theta energy: -187.253 Dist. restrs. and SS energy: 52.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -2013.864631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.864631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.569930 (E_RNA) where: Base-Base interactions energy: -1438.604 where: short stacking energy: -567.889 Base-Backbone interact. energy: -2.823 local terms energy: -629.142931 where: bonds (distance) C4'-P energy: -111.071 bonds (distance) P-C4' energy: -118.601 flat angles C4'-P-C4' energy: -155.459 flat angles P-C4'-P energy: -79.228 tors. eta vs tors. theta energy: -164.784 Dist. restrs. and SS energy: 56.705 (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: 10 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -1922.249550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.249550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.880758 (E_RNA) where: Base-Base interactions energy: -1344.786 where: short stacking energy: -549.383 Base-Backbone interact. energy: -1.936 local terms energy: -632.159485 where: bonds (distance) C4'-P energy: -122.378 bonds (distance) P-C4' energy: -118.559 flat angles C4'-P-C4' energy: -119.883 flat angles P-C4'-P energy: -108.443 tors. eta vs tors. theta energy: -162.897 Dist. restrs. and SS energy: 56.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -2987.105810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2987.105810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3033.820729 (E_RNA) where: Base-Base interactions energy: -2111.499 where: short stacking energy: -890.783 Base-Backbone interact. energy: -3.604 local terms energy: -918.717713 where: bonds (distance) C4'-P energy: -150.189 bonds (distance) P-C4' energy: -159.978 flat angles C4'-P-C4' energy: -201.294 flat angles P-C4'-P energy: -129.133 tors. eta vs tors. theta energy: -278.123 Dist. restrs. and SS energy: 46.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -2907.975973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2907.975973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2954.799881 (E_RNA) where: Base-Base interactions energy: -2051.711 where: short stacking energy: -865.056 Base-Backbone interact. energy: -3.924 local terms energy: -899.164608 where: bonds (distance) C4'-P energy: -156.157 bonds (distance) P-C4' energy: -157.733 flat angles C4'-P-C4' energy: -185.116 flat angles P-C4'-P energy: -131.876 tors. eta vs tors. theta energy: -268.282 Dist. restrs. and SS energy: 46.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -2838.712882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2838.712882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2886.653069 (E_RNA) where: Base-Base interactions energy: -1994.268 where: short stacking energy: -851.152 Base-Backbone interact. energy: -3.127 local terms energy: -889.258441 where: bonds (distance) C4'-P energy: -154.177 bonds (distance) P-C4' energy: -153.441 flat angles C4'-P-C4' energy: -193.392 flat angles P-C4'-P energy: -122.544 tors. eta vs tors. theta energy: -265.704 Dist. restrs. and SS energy: 47.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -2753.618761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2753.618761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2809.414007 (E_RNA) where: Base-Base interactions energy: -1971.652 where: short stacking energy: -837.103 Base-Backbone interact. energy: -2.328 local terms energy: -835.433632 where: bonds (distance) C4'-P energy: -128.670 bonds (distance) P-C4' energy: -146.301 flat angles C4'-P-C4' energy: -177.267 flat angles P-C4'-P energy: -120.266 tors. eta vs tors. theta energy: -262.930 Dist. restrs. and SS energy: 55.795 (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: 8 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -2697.720536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2697.720536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2747.257999 (E_RNA) where: Base-Base interactions energy: -1933.530 where: short stacking energy: -795.384 Base-Backbone interact. energy: -3.247 local terms energy: -810.481344 where: bonds (distance) C4'-P energy: -132.735 bonds (distance) P-C4' energy: -141.658 flat angles C4'-P-C4' energy: -166.788 flat angles P-C4'-P energy: -118.915 tors. eta vs tors. theta energy: -250.385 Dist. restrs. and SS energy: 49.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -2539.206063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2539.206063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2586.758837 (E_RNA) where: Base-Base interactions energy: -1807.841 where: short stacking energy: -736.453 Base-Backbone interact. energy: -1.981 local terms energy: -776.937574 where: bonds (distance) C4'-P energy: -132.873 bonds (distance) P-C4' energy: -119.728 flat angles C4'-P-C4' energy: -179.287 flat angles P-C4'-P energy: -112.225 tors. eta vs tors. theta energy: -232.825 Dist. restrs. and SS energy: 47.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -2364.917288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2364.917288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2414.976649 (E_RNA) where: Base-Base interactions energy: -1662.189 where: short stacking energy: -705.436 Base-Backbone interact. energy: -0.200 local terms energy: -752.587354 where: bonds (distance) C4'-P energy: -142.329 bonds (distance) P-C4' energy: -150.157 flat angles C4'-P-C4' energy: -163.887 flat angles P-C4'-P energy: -92.654 tors. eta vs tors. theta energy: -203.560 Dist. restrs. and SS energy: 50.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -2259.731354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.731354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.212672 (E_RNA) where: Base-Base interactions energy: -1618.572 where: short stacking energy: -643.282 Base-Backbone interact. energy: 1.017 local terms energy: -694.658062 where: bonds (distance) C4'-P energy: -127.636 bonds (distance) P-C4' energy: -130.283 flat angles C4'-P-C4' energy: -155.891 flat angles P-C4'-P energy: -82.807 tors. eta vs tors. theta energy: -198.041 Dist. restrs. and SS energy: 52.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -1982.390230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.390230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.288997 (E_RNA) where: Base-Base interactions energy: -1433.467 where: short stacking energy: -591.321 Base-Backbone interact. energy: -3.214 local terms energy: -609.607661 where: bonds (distance) C4'-P energy: -95.024 bonds (distance) P-C4' energy: -114.861 flat angles C4'-P-C4' energy: -129.795 flat angles P-C4'-P energy: -97.642 tors. eta vs tors. theta energy: -172.286 Dist. restrs. and SS energy: 63.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -1930.399533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.399533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.360054 (E_RNA) where: Base-Base interactions energy: -1396.940 where: short stacking energy: -555.003 Base-Backbone interact. energy: -1.239 local terms energy: -584.180802 where: bonds (distance) C4'-P energy: -111.308 bonds (distance) P-C4' energy: -116.443 flat angles C4'-P-C4' energy: -128.552 flat angles P-C4'-P energy: -67.572 tors. eta vs tors. theta energy: -160.306 Dist. restrs. and SS energy: 51.961 (S_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: 435 Temperature: 0.900000 Total energy: -2996.903137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2996.903137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3043.194914 (E_RNA) where: Base-Base interactions energy: -2123.780 where: short stacking energy: -895.176 Base-Backbone interact. energy: -4.417 local terms energy: -914.998340 where: bonds (distance) C4'-P energy: -159.455 bonds (distance) P-C4' energy: -155.135 flat angles C4'-P-C4' energy: -186.907 flat angles P-C4'-P energy: -137.265 tors. eta vs tors. theta energy: -276.236 Dist. restrs. and SS energy: 46.292 (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: 435 Temperature: 0.950000 Total energy: -2909.066210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2909.066210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2958.008141 (E_RNA) where: Base-Base interactions energy: -2069.308 where: short stacking energy: -865.398 Base-Backbone interact. energy: -3.090 local terms energy: -885.610728 where: bonds (distance) C4'-P energy: -149.921 bonds (distance) P-C4' energy: -151.381 flat angles C4'-P-C4' energy: -189.050 flat angles P-C4'-P energy: -124.472 tors. eta vs tors. theta energy: -270.786 Dist. restrs. and SS energy: 48.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -2818.530464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2818.530464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2867.338401 (E_RNA) where: Base-Base interactions energy: -1994.195 where: short stacking energy: -866.817 Base-Backbone interact. energy: 0.028 local terms energy: -873.171757 where: bonds (distance) C4'-P energy: -144.422 bonds (distance) P-C4' energy: -138.948 flat angles C4'-P-C4' energy: -193.048 flat angles P-C4'-P energy: -135.095 tors. eta vs tors. theta energy: -261.659 Dist. restrs. and SS energy: 48.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -2725.243624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2725.243624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2779.633076 (E_RNA) where: Base-Base interactions energy: -1925.773 where: short stacking energy: -817.761 Base-Backbone interact. energy: -0.549 local terms energy: -853.311503 where: bonds (distance) C4'-P energy: -139.600 bonds (distance) P-C4' energy: -162.498 flat angles C4'-P-C4' energy: -185.149 flat angles P-C4'-P energy: -112.007 tors. eta vs tors. theta energy: -254.059 Dist. restrs. and SS energy: 54.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -2656.108358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2656.108358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2702.424891 (E_RNA) where: Base-Base interactions energy: -1907.831 where: short stacking energy: -787.469 Base-Backbone interact. energy: -3.289 local terms energy: -791.304348 where: bonds (distance) C4'-P energy: -132.881 bonds (distance) P-C4' energy: -135.088 flat angles C4'-P-C4' energy: -168.848 flat angles P-C4'-P energy: -116.314 tors. eta vs tors. theta energy: -238.173 Dist. restrs. and SS energy: 46.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -2550.778497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2550.778497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2601.170872 (E_RNA) where: Base-Base interactions energy: -1825.559 where: short stacking energy: -763.185 Base-Backbone interact. energy: 9.404 local terms energy: -785.016020 where: bonds (distance) C4'-P energy: -140.050 bonds (distance) P-C4' energy: -134.134 flat angles C4'-P-C4' energy: -172.093 flat angles P-C4'-P energy: -116.535 tors. eta vs tors. theta energy: -222.206 Dist. restrs. and SS energy: 50.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -2367.389918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2367.389918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.240236 (E_RNA) where: Base-Base interactions energy: -1639.769 where: short stacking energy: -693.586 Base-Backbone interact. energy: -2.971 local terms energy: -767.499416 where: bonds (distance) C4'-P energy: -144.044 bonds (distance) P-C4' energy: -149.110 flat angles C4'-P-C4' energy: -165.559 flat angles P-C4'-P energy: -108.614 tors. eta vs tors. theta energy: -200.172 Dist. restrs. and SS energy: 42.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -2246.206639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.206639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2300.085473 (E_RNA) where: Base-Base interactions energy: -1612.961 where: short stacking energy: -647.372 Base-Backbone interact. energy: -1.641 local terms energy: -685.483175 where: bonds (distance) C4'-P energy: -109.602 bonds (distance) P-C4' energy: -132.967 flat angles C4'-P-C4' energy: -148.333 flat angles P-C4'-P energy: -102.457 tors. eta vs tors. theta energy: -192.124 Dist. restrs. and SS energy: 53.879 (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: 10 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -2042.727243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.727243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.197305 (E_RNA) where: Base-Base interactions energy: -1424.460 where: short stacking energy: -606.217 Base-Backbone interact. energy: 2.285 local terms energy: -673.022368 where: bonds (distance) C4'-P energy: -132.098 bonds (distance) P-C4' energy: -125.488 flat angles C4'-P-C4' energy: -146.566 flat angles P-C4'-P energy: -97.498 tors. eta vs tors. theta energy: -171.372 Dist. restrs. and SS energy: 52.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -1861.998459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.998459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.662803 (E_RNA) where: Base-Base interactions energy: -1327.441 where: short stacking energy: -527.747 Base-Backbone interact. energy: -1.239 local terms energy: -604.982238 where: bonds (distance) C4'-P energy: -111.977 bonds (distance) P-C4' energy: -122.679 flat angles C4'-P-C4' energy: -131.376 flat angles P-C4'-P energy: -77.613 tors. eta vs tors. theta energy: -161.337 Dist. restrs. and SS energy: 71.664 (S_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: 436 Temperature: 0.900000 Total energy: -2976.506583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2976.506583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3021.738408 (E_RNA) where: Base-Base interactions energy: -2111.995 where: short stacking energy: -883.645 Base-Backbone interact. energy: -3.928 local terms energy: -905.815643 where: bonds (distance) C4'-P energy: -149.840 bonds (distance) P-C4' energy: -169.794 flat angles C4'-P-C4' energy: -183.655 flat angles P-C4'-P energy: -134.821 tors. eta vs tors. theta energy: -267.706 Dist. restrs. and SS energy: 45.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -2890.383568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2890.383568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2933.234882 (E_RNA) where: Base-Base interactions energy: -2036.391 where: short stacking energy: -857.620 Base-Backbone interact. energy: -4.015 local terms energy: -892.829607 where: bonds (distance) C4'-P energy: -146.193 bonds (distance) P-C4' energy: -162.408 flat angles C4'-P-C4' energy: -187.813 flat angles P-C4'-P energy: -120.459 tors. eta vs tors. theta energy: -275.956 Dist. restrs. and SS energy: 42.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -2789.956917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2789.956917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2833.983376 (E_RNA) where: Base-Base interactions energy: -1955.595 where: short stacking energy: -821.371 Base-Backbone interact. energy: -3.473 local terms energy: -874.915483 where: bonds (distance) C4'-P energy: -147.592 bonds (distance) P-C4' energy: -160.813 flat angles C4'-P-C4' energy: -175.458 flat angles P-C4'-P energy: -125.199 tors. eta vs tors. theta energy: -265.853 Dist. restrs. and SS energy: 44.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -2719.025733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2719.025733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2773.853320 (E_RNA) where: Base-Base interactions energy: -1936.704 where: short stacking energy: -808.537 Base-Backbone interact. energy: -1.048 local terms energy: -836.101138 where: bonds (distance) C4'-P energy: -147.611 bonds (distance) P-C4' energy: -142.168 flat angles C4'-P-C4' energy: -165.206 flat angles P-C4'-P energy: -124.805 tors. eta vs tors. theta energy: -256.313 Dist. restrs. and SS energy: 54.828 (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: 8 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -2674.229829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2674.229829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2719.967775 (E_RNA) where: Base-Base interactions energy: -1939.020 where: short stacking energy: -808.152 Base-Backbone interact. energy: -0.241 local terms energy: -780.706833 where: bonds (distance) C4'-P energy: -156.096 bonds (distance) P-C4' energy: -139.737 flat angles C4'-P-C4' energy: -170.756 flat angles P-C4'-P energy: -86.363 tors. eta vs tors. theta energy: -227.755 Dist. restrs. and SS energy: 45.738 (S_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: 436 Temperature: 1.150000 Total energy: -2516.124605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2516.124605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2559.462664 (E_RNA) where: Base-Base interactions energy: -1795.876 where: short stacking energy: -731.850 Base-Backbone interact. energy: -1.664 local terms energy: -761.922778 where: bonds (distance) C4'-P energy: -132.662 bonds (distance) P-C4' energy: -140.329 flat angles C4'-P-C4' energy: -161.066 flat angles P-C4'-P energy: -110.411 tors. eta vs tors. theta energy: -217.455 Dist. restrs. and SS energy: 43.338 (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: 2 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -2354.991773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2354.991773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2400.244233 (E_RNA) where: Base-Base interactions energy: -1667.172 where: short stacking energy: -693.282 Base-Backbone interact. energy: -2.748 local terms energy: -730.325072 where: bonds (distance) C4'-P energy: -141.628 bonds (distance) P-C4' energy: -147.519 flat angles C4'-P-C4' energy: -139.630 flat angles P-C4'-P energy: -97.853 tors. eta vs tors. theta energy: -203.696 Dist. restrs. and SS energy: 45.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -2218.258230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.258230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.677467 (E_RNA) where: Base-Base interactions energy: -1596.746 where: short stacking energy: -663.554 Base-Backbone interact. energy: -1.488 local terms energy: -672.444249 where: bonds (distance) C4'-P energy: -122.404 bonds (distance) P-C4' energy: -123.650 flat angles C4'-P-C4' energy: -131.030 flat angles P-C4'-P energy: -99.585 tors. eta vs tors. theta energy: -195.775 Dist. restrs. and SS energy: 52.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -2040.503342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.503342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.445472 (E_RNA) where: Base-Base interactions energy: -1406.977 where: short stacking energy: -593.225 Base-Backbone interact. energy: -0.330 local terms energy: -697.138877 where: bonds (distance) C4'-P energy: -118.990 bonds (distance) P-C4' energy: -152.390 flat angles C4'-P-C4' energy: -159.265 flat angles P-C4'-P energy: -98.645 tors. eta vs tors. theta energy: -167.848 Dist. restrs. and SS energy: 63.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -1908.031704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.031704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.340548 (E_RNA) where: Base-Base interactions energy: -1343.442 where: short stacking energy: -567.270 Base-Backbone interact. energy: -3.140 local terms energy: -623.758443 where: bonds (distance) C4'-P energy: -116.603 bonds (distance) P-C4' energy: -137.505 flat angles C4'-P-C4' energy: -131.820 flat angles P-C4'-P energy: -86.920 tors. eta vs tors. theta energy: -150.911 Dist. restrs. and SS energy: 62.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -3007.235830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3007.235830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3054.125043 (E_RNA) where: Base-Base interactions energy: -2146.095 where: short stacking energy: -869.752 Base-Backbone interact. energy: -2.996 local terms energy: -905.033520 where: bonds (distance) C4'-P energy: -167.657 bonds (distance) P-C4' energy: -170.535 flat angles C4'-P-C4' energy: -185.203 flat angles P-C4'-P energy: -120.686 tors. eta vs tors. theta energy: -260.953 Dist. restrs. and SS energy: 46.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -2845.172709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2845.172709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2893.950714 (E_RNA) where: Base-Base interactions energy: -2001.136 where: short stacking energy: -856.204 Base-Backbone interact. energy: -0.547 local terms energy: -892.267957 where: bonds (distance) C4'-P energy: -160.400 bonds (distance) P-C4' energy: -158.571 flat angles C4'-P-C4' energy: -191.501 flat angles P-C4'-P energy: -124.294 tors. eta vs tors. theta energy: -257.502 Dist. restrs. and SS energy: 48.778 (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: 437 Temperature: 1.000000 Total energy: -2829.208034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2829.208034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2875.671176 (E_RNA) where: Base-Base interactions energy: -1994.309 where: short stacking energy: -833.704 Base-Backbone interact. energy: -1.649 local terms energy: -879.712823 where: bonds (distance) C4'-P energy: -156.720 bonds (distance) P-C4' energy: -155.716 flat angles C4'-P-C4' energy: -196.358 flat angles P-C4'-P energy: -105.402 tors. eta vs tors. theta energy: -265.517 Dist. restrs. and SS energy: 46.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -2723.804499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2723.804499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2770.733880 (E_RNA) where: Base-Base interactions energy: -1942.149 where: short stacking energy: -813.410 Base-Backbone interact. energy: -1.013 local terms energy: -827.572100 where: bonds (distance) C4'-P energy: -140.970 bonds (distance) P-C4' energy: -126.255 flat angles C4'-P-C4' energy: -189.916 flat angles P-C4'-P energy: -120.468 tors. eta vs tors. theta energy: -249.964 Dist. restrs. and SS energy: 46.929 (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: 437 Temperature: 1.100000 Total energy: -2644.092949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2644.092949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2691.921338 (E_RNA) where: Base-Base interactions energy: -1852.906 where: short stacking energy: -781.619 Base-Backbone interact. energy: 0.908 local terms energy: -839.923406 where: bonds (distance) C4'-P energy: -153.096 bonds (distance) P-C4' energy: -151.855 flat angles C4'-P-C4' energy: -180.299 flat angles P-C4'-P energy: -112.869 tors. eta vs tors. theta energy: -241.803 Dist. restrs. and SS energy: 47.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -2535.345611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2535.345611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2586.564729 (E_RNA) where: Base-Base interactions energy: -1814.283 where: short stacking energy: -780.379 Base-Backbone interact. energy: 2.786 local terms energy: -775.068014 where: bonds (distance) C4'-P energy: -142.789 bonds (distance) P-C4' energy: -146.877 flat angles C4'-P-C4' energy: -162.044 flat angles P-C4'-P energy: -102.926 tors. eta vs tors. theta energy: -220.431 Dist. restrs. and SS energy: 51.219 (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: 437 Temperature: 1.200000 Total energy: -2351.228667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2351.228667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2406.649467 (E_RNA) where: Base-Base interactions energy: -1678.302 where: short stacking energy: -715.754 Base-Backbone interact. energy: -3.252 local terms energy: -725.094879 where: bonds (distance) C4'-P energy: -117.031 bonds (distance) P-C4' energy: -124.205 flat angles C4'-P-C4' energy: -162.636 flat angles P-C4'-P energy: -103.345 tors. eta vs tors. theta energy: -217.878 Dist. restrs. and SS energy: 55.421 (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: 437 Temperature: 1.250000 Total energy: -2200.469870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.469870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.189157 (E_RNA) where: Base-Base interactions energy: -1566.739 where: short stacking energy: -625.120 Base-Backbone interact. energy: 2.398 local terms energy: -686.848348 where: bonds (distance) C4'-P energy: -107.030 bonds (distance) P-C4' energy: -133.276 flat angles C4'-P-C4' energy: -148.498 flat angles P-C4'-P energy: -107.073 tors. eta vs tors. theta energy: -190.972 Dist. restrs. and SS energy: 50.719 (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: 10 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -2029.272958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.272958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.710539 (E_RNA) where: Base-Base interactions energy: -1422.459 where: short stacking energy: -613.994 Base-Backbone interact. energy: -1.511 local terms energy: -671.740398 where: bonds (distance) C4'-P energy: -118.880 bonds (distance) P-C4' energy: -126.447 flat angles C4'-P-C4' energy: -154.826 flat angles P-C4'-P energy: -82.890 tors. eta vs tors. theta energy: -188.698 Dist. restrs. and SS energy: 66.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -1883.646020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.646020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.138183 (E_RNA) where: Base-Base interactions energy: -1340.278 where: short stacking energy: -571.154 Base-Backbone interact. energy: 2.575 local terms energy: -610.434665 where: bonds (distance) C4'-P energy: -118.896 bonds (distance) P-C4' energy: -114.122 flat angles C4'-P-C4' energy: -119.774 flat angles P-C4'-P energy: -99.323 tors. eta vs tors. theta energy: -158.320 Dist. restrs. and SS energy: 64.492 (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: 3 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -3010.100791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3010.100791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3058.485599 (E_RNA) where: Base-Base interactions energy: -2152.460 where: short stacking energy: -890.258 Base-Backbone interact. energy: 0.051 local terms energy: -906.076621 where: bonds (distance) C4'-P energy: -166.361 bonds (distance) P-C4' energy: -145.832 flat angles C4'-P-C4' energy: -193.378 flat angles P-C4'-P energy: -124.347 tors. eta vs tors. theta energy: -276.159 Dist. restrs. and SS energy: 48.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -2892.334320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2892.334320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2935.583216 (E_RNA) where: Base-Base interactions energy: -2012.349 where: short stacking energy: -841.601 Base-Backbone interact. energy: -5.499 local terms energy: -917.735210 where: bonds (distance) C4'-P energy: -167.679 bonds (distance) P-C4' energy: -171.772 flat angles C4'-P-C4' energy: -183.253 flat angles P-C4'-P energy: -124.130 tors. eta vs tors. theta energy: -270.901 Dist. restrs. and SS energy: 43.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -2836.949359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2836.949359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2884.788777 (E_RNA) where: Base-Base interactions energy: -2024.547 where: short stacking energy: -845.618 Base-Backbone interact. energy: -3.866 local terms energy: -856.376239 where: bonds (distance) C4'-P energy: -155.275 bonds (distance) P-C4' energy: -143.541 flat angles C4'-P-C4' energy: -175.046 flat angles P-C4'-P energy: -115.952 tors. eta vs tors. theta energy: -266.562 Dist. restrs. and SS energy: 47.839 (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: 8 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -2709.900959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2709.900959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2754.213731 (E_RNA) where: Base-Base interactions energy: -1930.873 where: short stacking energy: -834.337 Base-Backbone interact. energy: -1.524 local terms energy: -821.816805 where: bonds (distance) C4'-P energy: -143.009 bonds (distance) P-C4' energy: -139.692 flat angles C4'-P-C4' energy: -167.316 flat angles P-C4'-P energy: -107.299 tors. eta vs tors. theta energy: -264.500 Dist. restrs. and SS energy: 44.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -2619.160062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2619.160062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2671.380519 (E_RNA) where: Base-Base interactions energy: -1820.384 where: short stacking energy: -764.395 Base-Backbone interact. energy: -2.270 local terms energy: -848.727006 where: bonds (distance) C4'-P energy: -152.289 bonds (distance) P-C4' energy: -139.085 flat angles C4'-P-C4' energy: -191.368 flat angles P-C4'-P energy: -117.473 tors. eta vs tors. theta energy: -248.512 Dist. restrs. and SS energy: 52.220 (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: 6 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -2491.919095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2491.919095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2543.661336 (E_RNA) where: Base-Base interactions energy: -1765.814 where: short stacking energy: -735.042 Base-Backbone interact. energy: 1.628 local terms energy: -779.475321 where: bonds (distance) C4'-P energy: -147.136 bonds (distance) P-C4' energy: -145.050 flat angles C4'-P-C4' energy: -157.907 flat angles P-C4'-P energy: -104.839 tors. eta vs tors. theta energy: -224.543 Dist. restrs. and SS energy: 51.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -2373.346724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2373.346724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2415.780208 (E_RNA) where: Base-Base interactions energy: -1666.211 where: short stacking energy: -703.150 Base-Backbone interact. energy: -1.304 local terms energy: -748.264496 where: bonds (distance) C4'-P energy: -129.168 bonds (distance) P-C4' energy: -141.419 flat angles C4'-P-C4' energy: -165.180 flat angles P-C4'-P energy: -107.462 tors. eta vs tors. theta energy: -205.035 Dist. restrs. and SS energy: 42.433 (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: 4 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -2274.523640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2274.523640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.920380 (E_RNA) where: Base-Base interactions energy: -1622.024 where: short stacking energy: -660.378 Base-Backbone interact. energy: -1.984 local terms energy: -699.912723 where: bonds (distance) C4'-P energy: -126.869 bonds (distance) P-C4' energy: -148.727 flat angles C4'-P-C4' energy: -154.999 flat angles P-C4'-P energy: -72.656 tors. eta vs tors. theta energy: -196.661 Dist. restrs. and SS energy: 49.397 (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: 438 Temperature: 1.300000 Total energy: -2082.816327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.816327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.381325 (E_RNA) where: Base-Base interactions energy: -1450.335 where: short stacking energy: -618.561 Base-Backbone interact. energy: -0.082 local terms energy: -689.964955 where: bonds (distance) C4'-P energy: -126.717 bonds (distance) P-C4' energy: -127.404 flat angles C4'-P-C4' energy: -148.741 flat angles P-C4'-P energy: -97.820 tors. eta vs tors. theta energy: -189.282 Dist. restrs. and SS energy: 57.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -1819.250231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.250231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.647898 (E_RNA) where: Base-Base interactions energy: -1263.084 where: short stacking energy: -519.397 Base-Backbone interact. energy: -3.748 local terms energy: -613.816585 where: bonds (distance) C4'-P energy: -140.791 bonds (distance) P-C4' energy: -122.471 flat angles C4'-P-C4' energy: -121.994 flat angles P-C4'-P energy: -76.359 tors. eta vs tors. theta energy: -152.201 Dist. restrs. and SS energy: 61.398 (S_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: 439 Temperature: 0.900000 Total energy: -3007.645350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3007.645350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3052.419500 (E_RNA) where: Base-Base interactions energy: -2138.407 where: short stacking energy: -889.210 Base-Backbone interact. energy: 1.099 local terms energy: -915.110626 where: bonds (distance) C4'-P energy: -156.558 bonds (distance) P-C4' energy: -163.811 flat angles C4'-P-C4' energy: -185.034 flat angles P-C4'-P energy: -127.330 tors. eta vs tors. theta energy: -282.377 Dist. restrs. and SS energy: 44.774 (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: 5 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -2857.803409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2857.803409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2904.601771 (E_RNA) where: Base-Base interactions energy: -2012.198 where: short stacking energy: -831.431 Base-Backbone interact. energy: -3.189 local terms energy: -889.214322 where: bonds (distance) C4'-P energy: -146.890 bonds (distance) P-C4' energy: -155.897 flat angles C4'-P-C4' energy: -179.071 flat angles P-C4'-P energy: -136.156 tors. eta vs tors. theta energy: -271.200 Dist. restrs. and SS energy: 46.798 (S_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: 439 Temperature: 1.000000 Total energy: -2823.796336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2823.796336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2871.042550 (E_RNA) where: Base-Base interactions energy: -2009.917 where: short stacking energy: -854.819 Base-Backbone interact. energy: 5.400 local terms energy: -866.525435 where: bonds (distance) C4'-P energy: -138.811 bonds (distance) P-C4' energy: -143.040 flat angles C4'-P-C4' energy: -183.804 flat angles P-C4'-P energy: -129.289 tors. eta vs tors. theta energy: -271.582 Dist. restrs. and SS energy: 47.246 (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: 8 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -2705.182858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2705.182858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2753.270252 (E_RNA) where: Base-Base interactions energy: -1909.852 where: short stacking energy: -816.973 Base-Backbone interact. energy: -2.264 local terms energy: -841.153996 where: bonds (distance) C4'-P energy: -154.798 bonds (distance) P-C4' energy: -140.775 flat angles C4'-P-C4' energy: -168.892 flat angles P-C4'-P energy: -126.515 tors. eta vs tors. theta energy: -250.174 Dist. restrs. and SS energy: 48.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -2642.978576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2642.978576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2687.579686 (E_RNA) where: Base-Base interactions energy: -1895.302 where: short stacking energy: -813.399 Base-Backbone interact. energy: 4.744 local terms energy: -797.021757 where: bonds (distance) C4'-P energy: -136.376 bonds (distance) P-C4' energy: -127.590 flat angles C4'-P-C4' energy: -181.776 flat angles P-C4'-P energy: -102.716 tors. eta vs tors. theta energy: -248.563 Dist. restrs. and SS energy: 44.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -2567.846775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2567.846775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2615.396087 (E_RNA) where: Base-Base interactions energy: -1852.709 where: short stacking energy: -755.346 Base-Backbone interact. energy: 9.338 local terms energy: -772.024659 where: bonds (distance) C4'-P energy: -123.470 bonds (distance) P-C4' energy: -137.303 flat angles C4'-P-C4' energy: -177.122 flat angles P-C4'-P energy: -106.473 tors. eta vs tors. theta energy: -227.657 Dist. restrs. and SS energy: 47.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -2340.832052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2340.832052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2385.921699 (E_RNA) where: Base-Base interactions energy: -1633.584 where: short stacking energy: -696.282 Base-Backbone interact. energy: -2.809 local terms energy: -749.529215 where: bonds (distance) C4'-P energy: -136.603 bonds (distance) P-C4' energy: -138.950 flat angles C4'-P-C4' energy: -153.617 flat angles P-C4'-P energy: -99.183 tors. eta vs tors. theta energy: -221.177 Dist. restrs. and SS energy: 45.090 (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: 439 Temperature: 1.250000 Total energy: -2252.290881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.290881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2302.738082 (E_RNA) where: Base-Base interactions energy: -1601.257 where: short stacking energy: -654.444 Base-Backbone interact. energy: -3.357 local terms energy: -698.123589 where: bonds (distance) C4'-P energy: -115.645 bonds (distance) P-C4' energy: -143.648 flat angles C4'-P-C4' energy: -154.743 flat angles P-C4'-P energy: -75.601 tors. eta vs tors. theta energy: -208.486 Dist. restrs. and SS energy: 50.447 (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: 439 Temperature: 1.300000 Total energy: -2043.272826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.272826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.418002 (E_RNA) where: Base-Base interactions energy: -1473.840 where: short stacking energy: -601.131 Base-Backbone interact. energy: -1.566 local terms energy: -630.011937 where: bonds (distance) C4'-P energy: -91.593 bonds (distance) P-C4' energy: -135.307 flat angles C4'-P-C4' energy: -134.196 flat angles P-C4'-P energy: -92.792 tors. eta vs tors. theta energy: -176.125 Dist. restrs. and SS energy: 62.145 (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: 9 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -1815.039461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.039461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.988406 (E_RNA) where: Base-Base interactions energy: -1275.330 where: short stacking energy: -522.406 Base-Backbone interact. energy: -2.267 local terms energy: -602.390721 where: bonds (distance) C4'-P energy: -123.938 bonds (distance) P-C4' energy: -119.022 flat angles C4'-P-C4' energy: -138.200 flat angles P-C4'-P energy: -84.777 tors. eta vs tors. theta energy: -136.454 Dist. restrs. and SS energy: 64.949 (S_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: 440 Temperature: 0.900000 Total energy: -3009.066001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3009.066001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3049.306752 (E_RNA) where: Base-Base interactions energy: -2119.853 where: short stacking energy: -903.508 Base-Backbone interact. energy: -4.129 local terms energy: -925.324675 where: bonds (distance) C4'-P energy: -160.827 bonds (distance) P-C4' energy: -163.344 flat angles C4'-P-C4' energy: -198.181 flat angles P-C4'-P energy: -120.154 tors. eta vs tors. theta energy: -282.820 Dist. restrs. and SS energy: 40.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -2881.571215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2881.571215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2924.131128 (E_RNA) where: Base-Base interactions energy: -2025.854 where: short stacking energy: -876.562 Base-Backbone interact. energy: -1.470 local terms energy: -896.807329 where: bonds (distance) C4'-P energy: -159.695 bonds (distance) P-C4' energy: -147.272 flat angles C4'-P-C4' energy: -174.120 flat angles P-C4'-P energy: -136.770 tors. eta vs tors. theta energy: -278.951 Dist. restrs. and SS energy: 42.560 (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: 1 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -2814.086142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2814.086142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2855.706747 (E_RNA) where: Base-Base interactions energy: -1981.198 where: short stacking energy: -853.278 Base-Backbone interact. energy: -4.749 local terms energy: -869.759658 where: bonds (distance) C4'-P energy: -148.614 bonds (distance) P-C4' energy: -155.518 flat angles C4'-P-C4' energy: -186.946 flat angles P-C4'-P energy: -104.420 tors. eta vs tors. theta energy: -274.262 Dist. restrs. and SS energy: 41.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -2732.757807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2732.757807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2786.702278 (E_RNA) where: Base-Base interactions energy: -1938.203 where: short stacking energy: -816.264 Base-Backbone interact. energy: -1.779 local terms energy: -846.719791 where: bonds (distance) C4'-P energy: -148.394 bonds (distance) P-C4' energy: -143.245 flat angles C4'-P-C4' energy: -174.640 flat angles P-C4'-P energy: -116.210 tors. eta vs tors. theta energy: -264.231 Dist. restrs. and SS energy: 53.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -2626.198673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2626.198673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2665.068008 (E_RNA) where: Base-Base interactions energy: -1878.645 where: short stacking energy: -795.043 Base-Backbone interact. energy: -0.367 local terms energy: -786.056830 where: bonds (distance) C4'-P energy: -128.259 bonds (distance) P-C4' energy: -125.942 flat angles C4'-P-C4' energy: -165.584 flat angles P-C4'-P energy: -120.665 tors. eta vs tors. theta energy: -245.607 Dist. restrs. and SS energy: 38.869 (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: 6 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -2550.807459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2550.807459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2605.270006 (E_RNA) where: Base-Base interactions energy: -1835.035 where: short stacking energy: -763.398 Base-Backbone interact. energy: 0.717 local terms energy: -770.951713 where: bonds (distance) C4'-P energy: -122.336 bonds (distance) P-C4' energy: -135.931 flat angles C4'-P-C4' energy: -158.917 flat angles P-C4'-P energy: -107.864 tors. eta vs tors. theta energy: -245.903 Dist. restrs. and SS energy: 54.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -2317.796417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2317.796417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2369.158706 (E_RNA) where: Base-Base interactions energy: -1651.788 where: short stacking energy: -667.077 Base-Backbone interact. energy: -2.472 local terms energy: -714.898016 where: bonds (distance) C4'-P energy: -120.745 bonds (distance) P-C4' energy: -130.330 flat angles C4'-P-C4' energy: -163.186 flat angles P-C4'-P energy: -101.795 tors. eta vs tors. theta energy: -198.843 Dist. restrs. and SS energy: 51.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -2230.905100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.905100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.085538 (E_RNA) where: Base-Base interactions energy: -1587.031 where: short stacking energy: -653.715 Base-Backbone interact. energy: 8.078 local terms energy: -700.132792 where: bonds (distance) C4'-P energy: -108.548 bonds (distance) P-C4' energy: -121.511 flat angles C4'-P-C4' energy: -151.748 flat angles P-C4'-P energy: -121.992 tors. eta vs tors. theta energy: -196.335 Dist. restrs. and SS energy: 48.180 (S_DIST_RNA) chem. 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: -2003.288701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.288701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.611313 (E_RNA) where: Base-Base interactions energy: -1390.101 where: short stacking energy: -599.792 Base-Backbone interact. energy: -2.786 local terms energy: -672.723789 where: bonds (distance) C4'-P energy: -118.335 bonds (distance) P-C4' energy: -120.987 flat angles C4'-P-C4' energy: -154.564 flat angles P-C4'-P energy: -88.105 tors. eta vs tors. theta energy: -190.734 Dist. restrs. and SS energy: 62.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -1854.097001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.097001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.031834 (E_RNA) where: Base-Base interactions energy: -1313.720 where: short stacking energy: -558.370 Base-Backbone interact. energy: 5.566 local terms energy: -610.877478 where: bonds (distance) C4'-P energy: -120.469 bonds (distance) P-C4' energy: -125.149 flat angles C4'-P-C4' energy: -136.360 flat angles P-C4'-P energy: -90.849 tors. eta vs tors. theta energy: -138.051 Dist. restrs. and SS energy: 64.935 (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: 3 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -2987.426746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2987.426746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3027.814284 (E_RNA) where: Base-Base interactions energy: -2115.359 where: short stacking energy: -878.401 Base-Backbone interact. energy: -2.807 local terms energy: -909.647688 where: bonds (distance) C4'-P energy: -153.930 bonds (distance) P-C4' energy: -158.908 flat angles C4'-P-C4' energy: -197.756 flat angles P-C4'-P energy: -131.285 tors. eta vs tors. theta energy: -267.768 Dist. restrs. and SS energy: 40.388 (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: 5 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -2891.031320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2891.031320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2939.417823 (E_RNA) where: Base-Base interactions energy: -2007.828 where: short stacking energy: -878.034 Base-Backbone interact. energy: -1.165 local terms energy: -930.425568 where: bonds (distance) C4'-P energy: -162.093 bonds (distance) P-C4' energy: -160.992 flat angles C4'-P-C4' energy: -194.635 flat angles P-C4'-P energy: -128.950 tors. eta vs tors. theta energy: -283.755 Dist. restrs. and SS energy: 48.387 (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: 1 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -2839.370495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2839.370495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2884.618290 (E_RNA) where: Base-Base interactions energy: -1990.737 where: short stacking energy: -846.169 Base-Backbone interact. energy: -1.507 local terms energy: -892.373984 where: bonds (distance) C4'-P energy: -160.360 bonds (distance) P-C4' energy: -149.730 flat angles C4'-P-C4' energy: -185.795 flat angles P-C4'-P energy: -124.938 tors. eta vs tors. theta energy: -271.552 Dist. restrs. and SS energy: 45.248 (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: 7 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -2690.953305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2690.953305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2736.784918 (E_RNA) where: Base-Base interactions energy: -1892.472 where: short stacking energy: -815.170 Base-Backbone interact. energy: -0.055 local terms energy: -844.258445 where: bonds (distance) C4'-P energy: -129.391 bonds (distance) P-C4' energy: -164.356 flat angles C4'-P-C4' energy: -188.476 flat angles P-C4'-P energy: -113.159 tors. eta vs tors. theta energy: -248.876 Dist. restrs. and SS energy: 45.832 (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: 8 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -2688.544846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2688.544846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2740.710517 (E_RNA) where: Base-Base interactions energy: -1897.984 where: short stacking energy: -790.206 Base-Backbone interact. energy: -2.624 local terms energy: -840.103121 where: bonds (distance) C4'-P energy: -141.451 bonds (distance) P-C4' energy: -146.612 flat angles C4'-P-C4' energy: -182.961 flat angles P-C4'-P energy: -120.597 tors. eta vs tors. theta energy: -248.483 Dist. restrs. and SS energy: 52.166 (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: 6 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -2509.719143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2509.719143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2562.301526 (E_RNA) where: Base-Base interactions energy: -1791.069 where: short stacking energy: -718.294 Base-Backbone interact. energy: 0.136 local terms energy: -771.367786 where: bonds (distance) C4'-P energy: -128.739 bonds (distance) P-C4' energy: -134.528 flat angles C4'-P-C4' energy: -162.105 flat angles P-C4'-P energy: -109.530 tors. eta vs tors. theta energy: -236.465 Dist. restrs. and SS energy: 52.582 (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: 4 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -2387.527685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2387.527685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2445.239597 (E_RNA) where: Base-Base interactions energy: -1720.010 where: short stacking energy: -700.531 Base-Backbone interact. energy: -3.108 local terms energy: -722.121275 where: bonds (distance) C4'-P energy: -140.307 bonds (distance) P-C4' energy: -138.986 flat angles C4'-P-C4' energy: -144.794 flat angles P-C4'-P energy: -82.141 tors. eta vs tors. theta energy: -215.892 Dist. restrs. and SS energy: 57.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -2214.087296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.087296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.168411 (E_RNA) where: Base-Base interactions energy: -1586.151 where: short stacking energy: -666.304 Base-Backbone interact. energy: 1.354 local terms energy: -675.370718 where: bonds (distance) C4'-P energy: -112.399 bonds (distance) P-C4' energy: -141.616 flat angles C4'-P-C4' energy: -142.007 flat angles P-C4'-P energy: -87.332 tors. eta vs tors. theta energy: -192.018 Dist. restrs. and SS energy: 46.081 (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: 10 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -1988.689027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.689027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.119557 (E_RNA) where: Base-Base interactions energy: -1398.596 where: short stacking energy: -596.189 Base-Backbone interact. energy: -1.833 local terms energy: -641.690414 where: bonds (distance) C4'-P energy: -116.442 bonds (distance) P-C4' energy: -109.791 flat angles C4'-P-C4' energy: -152.075 flat angles P-C4'-P energy: -94.473 tors. eta vs tors. theta energy: -168.910 Dist. restrs. and SS energy: 53.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -1855.120080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.120080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.915041 (E_RNA) where: Base-Base interactions energy: -1332.527 where: short stacking energy: -534.730 Base-Backbone interact. energy: 5.203 local terms energy: -591.590343 where: bonds (distance) C4'-P energy: -114.478 bonds (distance) P-C4' energy: -138.427 flat angles C4'-P-C4' energy: -115.363 flat angles P-C4'-P energy: -77.378 tors. eta vs tors. theta energy: -145.944 Dist. restrs. and SS energy: 63.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -2964.960113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2964.960113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3010.673407 (E_RNA) where: Base-Base interactions energy: -2109.473 where: short stacking energy: -870.230 Base-Backbone interact. energy: -5.111 local terms energy: -896.088957 where: bonds (distance) C4'-P energy: -156.122 bonds (distance) P-C4' energy: -146.734 flat angles C4'-P-C4' energy: -190.710 flat angles P-C4'-P energy: -136.113 tors. eta vs tors. theta energy: -266.409 Dist. restrs. and SS energy: 45.713 (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: 5 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -2906.560663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2906.560663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2952.672104 (E_RNA) where: Base-Base interactions energy: -2047.880 where: short stacking energy: -881.697 Base-Backbone interact. energy: -0.788 local terms energy: -904.004301 where: bonds (distance) C4'-P energy: -155.214 bonds (distance) P-C4' energy: -150.905 flat angles C4'-P-C4' energy: -190.835 flat angles P-C4'-P energy: -132.834 tors. eta vs tors. theta energy: -274.216 Dist. restrs. and SS energy: 46.111 (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: 442 Temperature: 1.000000 Total energy: -2820.105999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2820.105999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2869.674311 (E_RNA) where: Base-Base interactions energy: -1986.224 where: short stacking energy: -826.918 Base-Backbone interact. energy: -1.629 local terms energy: -881.821283 where: bonds (distance) C4'-P energy: -138.582 bonds (distance) P-C4' energy: -171.348 flat angles C4'-P-C4' energy: -182.641 flat angles P-C4'-P energy: -120.138 tors. eta vs tors. theta energy: -269.112 Dist. restrs. and SS energy: 49.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -2724.774306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2724.774306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2769.657224 (E_RNA) where: Base-Base interactions energy: -1926.545 where: short stacking energy: -846.149 Base-Backbone interact. energy: -2.106 local terms energy: -841.005880 where: bonds (distance) C4'-P energy: -143.480 bonds (distance) P-C4' energy: -145.729 flat angles C4'-P-C4' energy: -180.093 flat angles P-C4'-P energy: -110.735 tors. eta vs tors. theta energy: -260.968 Dist. restrs. and SS energy: 44.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -2665.017582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2665.017582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2713.435466 (E_RNA) where: Base-Base interactions energy: -1896.824 where: short stacking energy: -805.714 Base-Backbone interact. energy: -6.176 local terms energy: -810.435459 where: bonds (distance) C4'-P energy: -127.535 bonds (distance) P-C4' energy: -134.372 flat angles C4'-P-C4' energy: -162.707 flat angles P-C4'-P energy: -127.907 tors. eta vs tors. theta energy: -257.914 Dist. restrs. and SS energy: 48.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -2557.860705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2557.860705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2605.921142 (E_RNA) where: Base-Base interactions energy: -1834.431 where: short stacking energy: -751.009 Base-Backbone interact. energy: -1.863 local terms energy: -769.627307 where: bonds (distance) C4'-P energy: -115.486 bonds (distance) P-C4' energy: -134.107 flat angles C4'-P-C4' energy: -175.953 flat angles P-C4'-P energy: -111.860 tors. eta vs tors. theta energy: -232.221 Dist. restrs. and SS energy: 48.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -2423.940077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2423.940077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2478.998057 (E_RNA) where: Base-Base interactions energy: -1715.093 where: short stacking energy: -707.308 Base-Backbone interact. energy: -3.585 local terms energy: -760.320623 where: bonds (distance) C4'-P energy: -136.535 bonds (distance) P-C4' energy: -135.126 flat angles C4'-P-C4' energy: -162.536 flat angles P-C4'-P energy: -108.543 tors. eta vs tors. theta energy: -217.581 Dist. restrs. and SS energy: 55.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -2221.310627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.310627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.765763 (E_RNA) where: Base-Base interactions energy: -1599.036 where: short stacking energy: -658.314 Base-Backbone interact. energy: 6.984 local terms energy: -673.713748 where: bonds (distance) C4'-P energy: -121.676 bonds (distance) P-C4' energy: -134.925 flat angles C4'-P-C4' energy: -140.938 flat angles P-C4'-P energy: -99.567 tors. eta vs tors. theta energy: -176.609 Dist. restrs. and SS energy: 44.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -1981.959803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.959803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.490895 (E_RNA) where: Base-Base interactions energy: -1399.711 where: short stacking energy: -581.934 Base-Backbone interact. energy: 8.886 local terms energy: -649.665506 where: bonds (distance) C4'-P energy: -114.253 bonds (distance) P-C4' energy: -151.663 flat angles C4'-P-C4' energy: -139.869 flat angles P-C4'-P energy: -85.725 tors. eta vs tors. theta energy: -158.155 Dist. restrs. and SS energy: 58.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -1869.948072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.948072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.529765 (E_RNA) where: Base-Base interactions energy: -1362.935 where: short stacking energy: -545.060 Base-Backbone interact. energy: 7.181 local terms energy: -570.775917 where: bonds (distance) C4'-P energy: -109.582 bonds (distance) P-C4' energy: -97.916 flat angles C4'-P-C4' energy: -117.426 flat angles P-C4'-P energy: -77.620 tors. eta vs tors. theta energy: -168.232 Dist. restrs. and SS energy: 56.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -2974.401751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2974.401751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3020.339545 (E_RNA) where: Base-Base interactions energy: -2115.921 where: short stacking energy: -866.381 Base-Backbone interact. energy: -0.279 local terms energy: -904.139569 where: bonds (distance) C4'-P energy: -164.550 bonds (distance) P-C4' energy: -154.920 flat angles C4'-P-C4' energy: -193.589 flat angles P-C4'-P energy: -124.116 tors. eta vs tors. theta energy: -266.965 Dist. restrs. and SS energy: 45.938 (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: 5 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -2877.408495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2877.408495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2924.023496 (E_RNA) where: Base-Base interactions energy: -2004.274 where: short stacking energy: -860.186 Base-Backbone interact. energy: 0.604 local terms energy: -920.353778 where: bonds (distance) C4'-P energy: -172.876 bonds (distance) P-C4' energy: -170.269 flat angles C4'-P-C4' energy: -179.732 flat angles P-C4'-P energy: -117.764 tors. eta vs tors. theta energy: -279.713 Dist. restrs. and SS energy: 46.615 (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: 1 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -2824.028146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2824.028146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2872.045174 (E_RNA) where: Base-Base interactions energy: -1999.441 where: short stacking energy: -858.561 Base-Backbone interact. energy: -2.509 local terms energy: -870.094669 where: bonds (distance) C4'-P energy: -149.819 bonds (distance) P-C4' energy: -146.333 flat angles C4'-P-C4' energy: -192.703 flat angles P-C4'-P energy: -122.631 tors. eta vs tors. theta energy: -258.608 Dist. restrs. and SS energy: 48.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -2713.138850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2713.138850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2758.314977 (E_RNA) where: Base-Base interactions energy: -1909.505 where: short stacking energy: -817.960 Base-Backbone interact. energy: -0.923 local terms energy: -847.887095 where: bonds (distance) C4'-P energy: -149.405 bonds (distance) P-C4' energy: -151.863 flat angles C4'-P-C4' energy: -174.199 flat angles P-C4'-P energy: -122.030 tors. eta vs tors. theta energy: -250.391 Dist. restrs. and SS energy: 45.176 (S_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: 443 Temperature: 1.100000 Total energy: -2668.488939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2668.488939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2714.416916 (E_RNA) where: Base-Base interactions energy: -1863.010 where: short stacking energy: -789.217 Base-Backbone interact. energy: -2.378 local terms energy: -849.028767 where: bonds (distance) C4'-P energy: -150.381 bonds (distance) P-C4' energy: -139.148 flat angles C4'-P-C4' energy: -180.037 flat angles P-C4'-P energy: -120.937 tors. eta vs tors. theta energy: -258.526 Dist. restrs. and SS energy: 45.928 (S_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: 443 Temperature: 1.150000 Total energy: -2536.372320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2536.372320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2581.462270 (E_RNA) where: Base-Base interactions energy: -1828.256 where: short stacking energy: -746.766 Base-Backbone interact. energy: -2.900 local terms energy: -750.306536 where: bonds (distance) C4'-P energy: -122.292 bonds (distance) P-C4' energy: -141.635 flat angles C4'-P-C4' energy: -155.640 flat angles P-C4'-P energy: -102.161 tors. eta vs tors. theta energy: -228.579 Dist. restrs. and SS energy: 45.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -2448.419622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2448.419622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2503.326112 (E_RNA) where: Base-Base interactions energy: -1782.787 where: short stacking energy: -745.001 Base-Backbone interact. energy: 5.115 local terms energy: -725.654454 where: bonds (distance) C4'-P energy: -113.219 bonds (distance) P-C4' energy: -146.029 flat angles C4'-P-C4' energy: -165.033 flat angles P-C4'-P energy: -89.463 tors. eta vs tors. theta energy: -211.911 Dist. restrs. and SS energy: 54.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -2278.787669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.787669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2329.562209 (E_RNA) where: Base-Base interactions energy: -1619.989 where: short stacking energy: -671.034 Base-Backbone interact. energy: -0.606 local terms energy: -708.967494 where: bonds (distance) C4'-P energy: -137.255 bonds (distance) P-C4' energy: -140.841 flat angles C4'-P-C4' energy: -145.214 flat angles P-C4'-P energy: -74.903 tors. eta vs tors. theta energy: -210.754 Dist. restrs. and SS energy: 50.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -1997.572228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.572228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.559138 (E_RNA) where: Base-Base interactions energy: -1392.354 where: short stacking energy: -568.722 Base-Backbone interact. energy: -4.025 local terms energy: -660.180627 where: bonds (distance) C4'-P energy: -121.842 bonds (distance) P-C4' energy: -124.273 flat angles C4'-P-C4' energy: -145.544 flat angles P-C4'-P energy: -96.972 tors. eta vs tors. theta energy: -171.549 Dist. restrs. and SS energy: 58.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -1939.512976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.512976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.964888 (E_RNA) where: Base-Base interactions energy: -1365.802 where: short stacking energy: -577.973 Base-Backbone interact. energy: -4.386 local terms energy: -633.776818 where: bonds (distance) C4'-P energy: -132.431 bonds (distance) P-C4' energy: -105.466 flat angles C4'-P-C4' energy: -127.089 flat angles P-C4'-P energy: -90.563 tors. eta vs tors. theta energy: -178.227 Dist. restrs. and SS energy: 64.452 (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: 3 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -3002.799374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3002.799374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3046.482881 (E_RNA) where: Base-Base interactions energy: -2128.805 where: short stacking energy: -882.796 Base-Backbone interact. energy: 0.943 local terms energy: -918.620874 where: bonds (distance) C4'-P energy: -161.033 bonds (distance) P-C4' energy: -160.510 flat angles C4'-P-C4' energy: -188.095 flat angles P-C4'-P energy: -133.962 tors. eta vs tors. theta energy: -275.020 Dist. restrs. and SS energy: 43.684 (S_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: 444 Temperature: 0.950000 Total energy: -2857.725368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2857.725368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2905.290952 (E_RNA) where: Base-Base interactions energy: -2019.120 where: short stacking energy: -859.422 Base-Backbone interact. energy: -1.496 local terms energy: -884.674779 where: bonds (distance) C4'-P energy: -161.141 bonds (distance) P-C4' energy: -164.201 flat angles C4'-P-C4' energy: -172.437 flat angles P-C4'-P energy: -114.108 tors. eta vs tors. theta energy: -272.788 Dist. restrs. and SS energy: 47.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -2824.196845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2824.196845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2874.980600 (E_RNA) where: Base-Base interactions energy: -2003.155 where: short stacking energy: -863.926 Base-Backbone interact. energy: 0.351 local terms energy: -872.176892 where: bonds (distance) C4'-P energy: -147.977 bonds (distance) P-C4' energy: -165.998 flat angles C4'-P-C4' energy: -185.033 flat angles P-C4'-P energy: -103.927 tors. eta vs tors. theta energy: -269.243 Dist. restrs. and SS energy: 50.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -2720.064783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2720.064783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2769.208140 (E_RNA) where: Base-Base interactions energy: -1918.215 where: short stacking energy: -826.382 Base-Backbone interact. energy: -1.540 local terms energy: -849.453888 where: bonds (distance) C4'-P energy: -153.354 bonds (distance) P-C4' energy: -150.066 flat angles C4'-P-C4' energy: -180.271 flat angles P-C4'-P energy: -110.218 tors. eta vs tors. theta energy: -255.545 Dist. restrs. and SS energy: 49.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -2682.272637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2682.272637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2734.437460 (E_RNA) where: Base-Base interactions energy: -1914.456 where: short stacking energy: -772.257 Base-Backbone interact. energy: -3.873 local terms energy: -816.108818 where: bonds (distance) C4'-P energy: -134.967 bonds (distance) P-C4' energy: -138.611 flat angles C4'-P-C4' energy: -178.222 flat angles P-C4'-P energy: -122.063 tors. eta vs tors. theta energy: -242.245 Dist. restrs. and SS energy: 52.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -2550.150499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2550.150499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2595.642054 (E_RNA) where: Base-Base interactions energy: -1825.726 where: short stacking energy: -745.600 Base-Backbone interact. energy: -4.465 local terms energy: -765.450760 where: bonds (distance) C4'-P energy: -132.480 bonds (distance) P-C4' energy: -138.448 flat angles C4'-P-C4' energy: -172.621 flat angles P-C4'-P energy: -100.405 tors. eta vs tors. theta energy: -221.496 Dist. restrs. and SS energy: 45.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -2412.092313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2412.092313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2469.517467 (E_RNA) where: Base-Base interactions energy: -1742.583 where: short stacking energy: -732.462 Base-Backbone interact. energy: 1.083 local terms energy: -728.017584 where: bonds (distance) C4'-P energy: -125.098 bonds (distance) P-C4' energy: -113.852 flat angles C4'-P-C4' energy: -155.520 flat angles P-C4'-P energy: -99.127 tors. eta vs tors. theta energy: -234.420 Dist. restrs. and SS energy: 57.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -2252.351797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.351797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.424981 (E_RNA) where: Base-Base interactions energy: -1607.721 where: short stacking energy: -695.469 Base-Backbone interact. energy: -2.097 local terms energy: -691.606407 where: bonds (distance) C4'-P energy: -124.239 bonds (distance) P-C4' energy: -112.518 flat angles C4'-P-C4' energy: -136.171 flat angles P-C4'-P energy: -99.474 tors. eta vs tors. theta energy: -219.205 Dist. restrs. and SS energy: 49.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -1935.037874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.037874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.749099 (E_RNA) where: Base-Base interactions energy: -1353.347 where: short stacking energy: -549.181 Base-Backbone interact. energy: -2.064 local terms energy: -639.338436 where: bonds (distance) C4'-P energy: -130.894 bonds (distance) P-C4' energy: -141.687 flat angles C4'-P-C4' energy: -128.847 flat angles P-C4'-P energy: -93.396 tors. eta vs tors. theta energy: -144.514 Dist. restrs. and SS energy: 59.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -1837.351602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.351602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.292037 (E_RNA) where: Base-Base interactions energy: -1294.199 where: short stacking energy: -549.342 Base-Backbone interact. energy: -0.043 local terms energy: -594.049972 where: bonds (distance) C4'-P energy: -105.634 bonds (distance) P-C4' energy: -113.157 flat angles C4'-P-C4' energy: -136.833 flat angles P-C4'-P energy: -82.936 tors. eta vs tors. theta energy: -155.489 Dist. restrs. and SS energy: 50.940 (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: 3 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -3020.989965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3020.989965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3069.924568 (E_RNA) where: Base-Base interactions energy: -2126.825 where: short stacking energy: -904.172 Base-Backbone interact. energy: -2.119 local terms energy: -940.980878 where: bonds (distance) C4'-P energy: -173.109 bonds (distance) P-C4' energy: -164.135 flat angles C4'-P-C4' energy: -196.418 flat angles P-C4'-P energy: -123.590 tors. eta vs tors. theta energy: -283.727 Dist. restrs. and SS energy: 48.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -2885.502765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2885.502765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2932.392462 (E_RNA) where: Base-Base interactions energy: -2009.775 where: short stacking energy: -865.836 Base-Backbone interact. energy: -2.094 local terms energy: -920.523497 where: bonds (distance) C4'-P energy: -149.234 bonds (distance) P-C4' energy: -151.280 flat angles C4'-P-C4' energy: -198.702 flat angles P-C4'-P energy: -136.038 tors. eta vs tors. theta energy: -285.269 Dist. restrs. and SS energy: 46.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -2833.012572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2833.012572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2878.569277 (E_RNA) where: Base-Base interactions energy: -2015.275 where: short stacking energy: -861.483 Base-Backbone interact. energy: -2.296 local terms energy: -860.998035 where: bonds (distance) C4'-P energy: -134.812 bonds (distance) P-C4' energy: -157.285 flat angles C4'-P-C4' energy: -184.015 flat angles P-C4'-P energy: -122.002 tors. eta vs tors. theta energy: -262.883 Dist. restrs. and SS energy: 45.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -2723.493662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2723.493662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2778.615662 (E_RNA) where: Base-Base interactions energy: -1923.428 where: short stacking energy: -811.259 Base-Backbone interact. energy: -2.953 local terms energy: -852.234987 where: bonds (distance) C4'-P energy: -147.895 bonds (distance) P-C4' energy: -152.227 flat angles C4'-P-C4' energy: -185.963 flat angles P-C4'-P energy: -111.585 tors. eta vs tors. theta energy: -254.566 Dist. restrs. and SS energy: 55.122 (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: 7 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -2637.262678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2637.262678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2681.795830 (E_RNA) where: Base-Base interactions energy: -1870.459 where: short stacking energy: -792.737 Base-Backbone interact. energy: 0.613 local terms energy: -811.949765 where: bonds (distance) C4'-P energy: -136.103 bonds (distance) P-C4' energy: -132.887 flat angles C4'-P-C4' energy: -170.433 flat angles P-C4'-P energy: -119.824 tors. eta vs tors. theta energy: -252.702 Dist. restrs. and SS energy: 44.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -2535.655238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2535.655238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2584.296887 (E_RNA) where: Base-Base interactions energy: -1827.979 where: short stacking energy: -771.557 Base-Backbone interact. energy: -2.390 local terms energy: -753.928337 where: bonds (distance) C4'-P energy: -137.717 bonds (distance) P-C4' energy: -116.264 flat angles C4'-P-C4' energy: -160.638 flat angles P-C4'-P energy: -93.538 tors. eta vs tors. theta energy: -245.772 Dist. restrs. and SS energy: 48.642 (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: 4 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -2361.008385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2361.008385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2424.356466 (E_RNA) where: Base-Base interactions energy: -1670.195 where: short stacking energy: -692.102 Base-Backbone interact. energy: 0.361 local terms energy: -754.522459 where: bonds (distance) C4'-P energy: -135.828 bonds (distance) P-C4' energy: -146.638 flat angles C4'-P-C4' energy: -161.543 flat angles P-C4'-P energy: -97.282 tors. eta vs tors. theta energy: -213.231 Dist. restrs. and SS energy: 63.348 (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: 2 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -2261.537498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2261.537498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.603208 (E_RNA) where: Base-Base interactions energy: -1593.476 where: short stacking energy: -663.790 Base-Backbone interact. energy: -3.007 local terms energy: -712.119776 where: bonds (distance) C4'-P energy: -116.997 bonds (distance) P-C4' energy: -149.071 flat angles C4'-P-C4' energy: -154.381 flat angles P-C4'-P energy: -86.516 tors. eta vs tors. theta energy: -205.154 Dist. restrs. and SS energy: 47.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -1906.572158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.572158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.656405 (E_RNA) where: Base-Base interactions energy: -1364.532 where: short stacking energy: -545.298 Base-Backbone interact. energy: -4.233 local terms energy: -595.892232 where: bonds (distance) C4'-P energy: -121.494 bonds (distance) P-C4' energy: -133.859 flat angles C4'-P-C4' energy: -130.458 flat angles P-C4'-P energy: -72.585 tors. eta vs tors. theta energy: -137.497 Dist. restrs. and SS energy: 58.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -1889.586994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.586994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.572109 (E_RNA) where: Base-Base interactions energy: -1316.568 where: short stacking energy: -532.162 Base-Backbone interact. energy: -0.155 local terms energy: -624.849608 where: bonds (distance) C4'-P energy: -111.000 bonds (distance) P-C4' energy: -129.694 flat angles C4'-P-C4' energy: -143.728 flat angles P-C4'-P energy: -94.757 tors. eta vs tors. theta energy: -145.672 Dist. restrs. and SS energy: 51.985 (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: 3 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -3005.534510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3005.534510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3050.721221 (E_RNA) where: Base-Base interactions energy: -2130.312 where: short stacking energy: -894.655 Base-Backbone interact. energy: -2.241 local terms energy: -918.167961 where: bonds (distance) C4'-P energy: -170.510 bonds (distance) P-C4' energy: -156.882 flat angles C4'-P-C4' energy: -185.317 flat angles P-C4'-P energy: -128.279 tors. eta vs tors. theta energy: -277.180 Dist. restrs. and SS energy: 45.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -2865.808141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2865.808141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2913.285238 (E_RNA) where: Base-Base interactions energy: -2008.079 where: short stacking energy: -865.672 Base-Backbone interact. energy: -2.181 local terms energy: -903.025463 where: bonds (distance) C4'-P energy: -163.508 bonds (distance) P-C4' energy: -145.611 flat angles C4'-P-C4' energy: -195.052 flat angles P-C4'-P energy: -124.255 tors. eta vs tors. theta energy: -274.599 Dist. restrs. and SS energy: 47.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -2839.643554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2839.643554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2885.863505 (E_RNA) where: Base-Base interactions energy: -2003.453 where: short stacking energy: -837.533 Base-Backbone interact. energy: -5.078 local terms energy: -877.332897 where: bonds (distance) C4'-P energy: -145.622 bonds (distance) P-C4' energy: -160.282 flat angles C4'-P-C4' energy: -175.567 flat angles P-C4'-P energy: -125.851 tors. eta vs tors. theta energy: -270.011 Dist. restrs. and SS energy: 46.220 (S_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: 446 Temperature: 1.050000 Total energy: -2728.330843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2728.330843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2781.712225 (E_RNA) where: Base-Base interactions energy: -1964.433 where: short stacking energy: -814.575 Base-Backbone interact. energy: -2.999 local terms energy: -814.280325 where: bonds (distance) C4'-P energy: -136.669 bonds (distance) P-C4' energy: -122.183 flat angles C4'-P-C4' energy: -175.890 flat angles P-C4'-P energy: -121.392 tors. eta vs tors. theta energy: -258.146 Dist. restrs. and SS energy: 53.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -2603.660691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2603.660691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2649.457898 (E_RNA) where: Base-Base interactions energy: -1830.896 where: short stacking energy: -776.705 Base-Backbone interact. energy: -2.865 local terms energy: -815.697164 where: bonds (distance) C4'-P energy: -151.951 bonds (distance) P-C4' energy: -137.072 flat angles C4'-P-C4' energy: -165.797 flat angles P-C4'-P energy: -123.579 tors. eta vs tors. theta energy: -237.298 Dist. restrs. and SS energy: 45.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -2526.583872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2526.583872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2581.324860 (E_RNA) where: Base-Base interactions energy: -1817.387 where: short stacking energy: -737.967 Base-Backbone interact. energy: -0.593 local terms energy: -763.344341 where: bonds (distance) C4'-P energy: -139.905 bonds (distance) P-C4' energy: -143.751 flat angles C4'-P-C4' energy: -167.315 flat angles P-C4'-P energy: -96.900 tors. eta vs tors. theta energy: -215.473 Dist. restrs. and SS energy: 54.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -2424.277925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2424.277925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2479.506715 (E_RNA) where: Base-Base interactions energy: -1693.162 where: short stacking energy: -702.856 Base-Backbone interact. energy: -2.784 local terms energy: -783.561066 where: bonds (distance) C4'-P energy: -143.434 bonds (distance) P-C4' energy: -158.338 flat angles C4'-P-C4' energy: -156.310 flat angles P-C4'-P energy: -110.605 tors. eta vs tors. theta energy: -214.874 Dist. restrs. and SS energy: 55.229 (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: 2 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -2278.496166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.496166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2324.173641 (E_RNA) where: Base-Base interactions energy: -1625.993 where: short stacking energy: -667.854 Base-Backbone interact. energy: -0.794 local terms energy: -697.386557 where: bonds (distance) C4'-P energy: -120.422 bonds (distance) P-C4' energy: -130.755 flat angles C4'-P-C4' energy: -137.051 flat angles P-C4'-P energy: -95.628 tors. eta vs tors. theta energy: -213.530 Dist. restrs. and SS energy: 45.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -1907.128792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.128792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.027599 (E_RNA) where: Base-Base interactions energy: -1315.231 where: short stacking energy: -545.743 Base-Backbone interact. energy: -0.366 local terms energy: -651.430490 where: bonds (distance) C4'-P energy: -143.809 bonds (distance) P-C4' energy: -125.931 flat angles C4'-P-C4' energy: -152.047 flat angles P-C4'-P energy: -84.030 tors. eta vs tors. theta energy: -145.614 Dist. restrs. and SS energy: 59.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -1871.560439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.560439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.929041 (E_RNA) where: Base-Base interactions energy: -1340.357 where: short stacking energy: -549.686 Base-Backbone interact. energy: -0.478 local terms energy: -584.094510 where: bonds (distance) C4'-P energy: -101.134 bonds (distance) P-C4' energy: -121.964 flat angles C4'-P-C4' energy: -127.120 flat angles P-C4'-P energy: -89.733 tors. eta vs tors. theta energy: -144.143 Dist. restrs. and SS energy: 53.369 (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: 3 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -3049.354028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3049.354028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3099.395550 (E_RNA) where: Base-Base interactions energy: -2141.467 where: short stacking energy: -888.782 Base-Backbone interact. energy: -4.364 local terms energy: -953.564906 where: bonds (distance) C4'-P energy: -179.884 bonds (distance) P-C4' energy: -169.127 flat angles C4'-P-C4' energy: -195.641 flat angles P-C4'-P energy: -138.459 tors. eta vs tors. theta energy: -270.455 Dist. restrs. and SS energy: 50.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -2876.529841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2876.529841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2922.589736 (E_RNA) where: Base-Base interactions energy: -2031.957 where: short stacking energy: -858.245 Base-Backbone interact. energy: -3.293 local terms energy: -887.339530 where: bonds (distance) C4'-P energy: -162.047 bonds (distance) P-C4' energy: -148.227 flat angles C4'-P-C4' energy: -190.926 flat angles P-C4'-P energy: -126.057 tors. eta vs tors. theta energy: -260.082 Dist. restrs. and SS energy: 46.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -2802.899174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2802.899174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2843.888772 (E_RNA) where: Base-Base interactions energy: -1980.693 where: short stacking energy: -865.246 Base-Backbone interact. energy: -2.196 local terms energy: -861.000280 where: bonds (distance) C4'-P energy: -128.232 bonds (distance) P-C4' energy: -168.816 flat angles C4'-P-C4' energy: -183.519 flat angles P-C4'-P energy: -116.094 tors. eta vs tors. theta energy: -264.340 Dist. restrs. and SS energy: 40.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -2722.656723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2722.656723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2775.422935 (E_RNA) where: Base-Base interactions energy: -1952.215 where: short stacking energy: -800.006 Base-Backbone interact. energy: -3.580 local terms energy: -819.628001 where: bonds (distance) C4'-P energy: -113.204 bonds (distance) P-C4' energy: -149.461 flat angles C4'-P-C4' energy: -172.529 flat angles P-C4'-P energy: -132.124 tors. eta vs tors. theta energy: -252.310 Dist. restrs. and SS energy: 52.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -2664.823596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2664.823596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2710.688116 (E_RNA) where: Base-Base interactions energy: -1881.387 where: short stacking energy: -790.643 Base-Backbone interact. energy: 3.468 local terms energy: -832.768834 where: bonds (distance) C4'-P energy: -149.583 bonds (distance) P-C4' energy: -123.341 flat angles C4'-P-C4' energy: -189.940 flat angles P-C4'-P energy: -118.860 tors. eta vs tors. theta energy: -251.045 Dist. restrs. and SS energy: 45.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -2537.667628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2537.667628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2591.798697 (E_RNA) where: Base-Base interactions energy: -1847.405 where: short stacking energy: -729.635 Base-Backbone interact. energy: -0.968 local terms energy: -743.425881 where: bonds (distance) C4'-P energy: -127.046 bonds (distance) P-C4' energy: -143.742 flat angles C4'-P-C4' energy: -162.933 flat angles P-C4'-P energy: -98.202 tors. eta vs tors. theta energy: -211.502 Dist. restrs. and SS energy: 54.131 (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: 4 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -2377.555452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2377.555452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.412698 (E_RNA) where: Base-Base interactions energy: -1710.336 where: short stacking energy: -680.333 Base-Backbone interact. energy: -1.464 local terms energy: -721.612724 where: bonds (distance) C4'-P energy: -123.534 bonds (distance) P-C4' energy: -132.123 flat angles C4'-P-C4' energy: -159.120 flat angles P-C4'-P energy: -103.579 tors. eta vs tors. theta energy: -203.257 Dist. restrs. and SS energy: 55.857 (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: 2 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -2283.083730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2283.083730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2331.833138 (E_RNA) where: Base-Base interactions energy: -1633.452 where: short stacking energy: -704.873 Base-Backbone interact. energy: -2.591 local terms energy: -695.789869 where: bonds (distance) C4'-P energy: -115.559 bonds (distance) P-C4' energy: -111.298 flat angles C4'-P-C4' energy: -138.922 flat angles P-C4'-P energy: -102.005 tors. eta vs tors. theta energy: -228.006 Dist. restrs. and SS energy: 48.749 (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: 10 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -1913.281115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.281115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.061075 (E_RNA) where: Base-Base interactions energy: -1347.183 where: short stacking energy: -596.408 Base-Backbone interact. energy: 2.320 local terms energy: -625.198559 where: bonds (distance) C4'-P energy: -137.466 bonds (distance) P-C4' energy: -99.140 flat angles C4'-P-C4' energy: -154.764 flat angles P-C4'-P energy: -85.125 tors. eta vs tors. theta energy: -148.704 Dist. restrs. and SS energy: 56.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -1808.675569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.675569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.249461 (E_RNA) where: Base-Base interactions energy: -1265.939 where: short stacking energy: -534.578 Base-Backbone interact. energy: -0.717 local terms energy: -597.593545 where: bonds (distance) C4'-P energy: -108.729 bonds (distance) P-C4' energy: -129.363 flat angles C4'-P-C4' energy: -122.437 flat angles P-C4'-P energy: -89.132 tors. eta vs tors. theta energy: -147.932 Dist. restrs. and SS energy: 55.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -3023.692489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3023.692489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3066.807190 (E_RNA) where: Base-Base interactions energy: -2147.513 where: short stacking energy: -885.241 Base-Backbone interact. energy: -3.482 local terms energy: -915.812843 where: bonds (distance) C4'-P energy: -140.597 bonds (distance) P-C4' energy: -165.414 flat angles C4'-P-C4' energy: -194.612 flat angles P-C4'-P energy: -137.643 tors. eta vs tors. theta energy: -277.546 Dist. restrs. and SS energy: 43.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -2889.598451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2889.598451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2936.316163 (E_RNA) where: Base-Base interactions energy: -2041.109 where: short stacking energy: -860.608 Base-Backbone interact. energy: 2.655 local terms energy: -897.861681 where: bonds (distance) C4'-P energy: -162.898 bonds (distance) P-C4' energy: -159.909 flat angles C4'-P-C4' energy: -181.992 flat angles P-C4'-P energy: -125.870 tors. eta vs tors. theta energy: -267.192 Dist. restrs. and SS energy: 46.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -2825.977203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2825.977203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2883.011885 (E_RNA) where: Base-Base interactions energy: -2003.594 where: short stacking energy: -873.017 Base-Backbone interact. energy: -5.579 local terms energy: -873.838501 where: bonds (distance) C4'-P energy: -145.039 bonds (distance) P-C4' energy: -137.980 flat angles C4'-P-C4' energy: -194.045 flat angles P-C4'-P energy: -124.774 tors. eta vs tors. theta energy: -272.001 Dist. restrs. and SS energy: 57.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -2744.568244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2744.568244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2791.538467 (E_RNA) where: Base-Base interactions energy: -1925.568 where: short stacking energy: -820.957 Base-Backbone interact. energy: -2.450 local terms energy: -863.519854 where: bonds (distance) C4'-P energy: -153.220 bonds (distance) P-C4' energy: -141.886 flat angles C4'-P-C4' energy: -189.923 flat angles P-C4'-P energy: -123.905 tors. eta vs tors. theta energy: -254.586 Dist. restrs. and SS energy: 46.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -2627.449919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2627.449919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2679.840469 (E_RNA) where: Base-Base interactions energy: -1841.787 where: short stacking energy: -768.584 Base-Backbone interact. energy: -2.586 local terms energy: -835.467115 where: bonds (distance) C4'-P energy: -145.619 bonds (distance) P-C4' energy: -154.063 flat angles C4'-P-C4' energy: -184.631 flat angles P-C4'-P energy: -100.465 tors. eta vs tors. theta energy: -250.689 Dist. restrs. and SS energy: 52.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -2519.576576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2519.576576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2569.386906 (E_RNA) where: Base-Base interactions energy: -1798.846 where: short stacking energy: -719.402 Base-Backbone interact. energy: -1.030 local terms energy: -769.511358 where: bonds (distance) C4'-P energy: -145.549 bonds (distance) P-C4' energy: -143.886 flat angles C4'-P-C4' energy: -152.064 flat angles P-C4'-P energy: -107.987 tors. eta vs tors. theta energy: -220.026 Dist. restrs. and SS energy: 49.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -2412.880892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2412.880892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2461.914422 (E_RNA) where: Base-Base interactions energy: -1722.470 where: short stacking energy: -692.767 Base-Backbone interact. energy: -0.569 local terms energy: -738.875750 where: bonds (distance) C4'-P energy: -137.459 bonds (distance) P-C4' energy: -129.220 flat angles C4'-P-C4' energy: -154.179 flat angles P-C4'-P energy: -100.187 tors. eta vs tors. theta energy: -217.830 Dist. restrs. and SS energy: 49.034 (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: 2 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -2252.564826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.564826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2302.386434 (E_RNA) where: Base-Base interactions energy: -1600.677 where: short stacking energy: -670.806 Base-Backbone interact. energy: 0.927 local terms energy: -702.636980 where: bonds (distance) C4'-P energy: -138.693 bonds (distance) P-C4' energy: -129.766 flat angles C4'-P-C4' energy: -151.309 flat angles P-C4'-P energy: -86.591 tors. eta vs tors. theta energy: -196.277 Dist. restrs. and SS energy: 49.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -1912.173354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.173354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.981626 (E_RNA) where: Base-Base interactions energy: -1335.484 where: short stacking energy: -556.997 Base-Backbone interact. energy: -0.029 local terms energy: -632.468812 where: bonds (distance) C4'-P energy: -112.013 bonds (distance) P-C4' energy: -137.949 flat angles C4'-P-C4' energy: -140.774 flat angles P-C4'-P energy: -85.833 tors. eta vs tors. theta energy: -155.901 Dist. restrs. and SS energy: 55.808 (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: 9 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -1817.023614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.023614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.900410 (E_RNA) where: Base-Base interactions energy: -1232.906 where: short stacking energy: -510.002 Base-Backbone interact. energy: 1.014 local terms energy: -637.008742 where: bonds (distance) C4'-P energy: -135.383 bonds (distance) P-C4' energy: -140.780 flat angles C4'-P-C4' energy: -127.680 flat angles P-C4'-P energy: -90.453 tors. eta vs tors. theta energy: -142.713 Dist. restrs. and SS energy: 51.877 (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: 449 Temperature: 0.900000 Total energy: -3008.580141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3008.580141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3051.387344 (E_RNA) where: Base-Base interactions energy: -2129.775 where: short stacking energy: -886.487 Base-Backbone interact. energy: 0.182 local terms energy: -921.794480 where: bonds (distance) C4'-P energy: -173.367 bonds (distance) P-C4' energy: -152.022 flat angles C4'-P-C4' energy: -190.749 flat angles P-C4'-P energy: -133.506 tors. eta vs tors. theta energy: -272.150 Dist. restrs. and SS energy: 42.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -2903.882288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2903.882288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2951.541224 (E_RNA) where: Base-Base interactions energy: -2067.263 where: short stacking energy: -878.058 Base-Backbone interact. energy: -2.665 local terms energy: -881.613166 where: bonds (distance) C4'-P energy: -150.068 bonds (distance) P-C4' energy: -143.333 flat angles C4'-P-C4' energy: -188.679 flat angles P-C4'-P energy: -120.794 tors. eta vs tors. theta energy: -278.739 Dist. restrs. and SS energy: 47.659 (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: 8 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -2822.742131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2822.742131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2874.242576 (E_RNA) where: Base-Base interactions energy: -1992.359 where: short stacking energy: -840.949 Base-Backbone interact. energy: -5.022 local terms energy: -876.862053 where: bonds (distance) C4'-P energy: -142.811 bonds (distance) P-C4' energy: -157.836 flat angles C4'-P-C4' energy: -177.437 flat angles P-C4'-P energy: -130.528 tors. eta vs tors. theta energy: -268.250 Dist. restrs. and SS energy: 51.500 (S_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: 449 Temperature: 1.050000 Total energy: -2768.955160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2768.955160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2819.344954 (E_RNA) where: Base-Base interactions energy: -1934.610 where: short stacking energy: -819.638 Base-Backbone interact. energy: -2.725 local terms energy: -882.010409 where: bonds (distance) C4'-P energy: -159.277 bonds (distance) P-C4' energy: -156.161 flat angles C4'-P-C4' energy: -167.921 flat angles P-C4'-P energy: -130.161 tors. eta vs tors. theta energy: -268.490 Dist. restrs. and SS energy: 50.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -2614.079405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2614.079405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2663.968451 (E_RNA) where: Base-Base interactions energy: -1813.966 where: short stacking energy: -755.719 Base-Backbone interact. energy: 0.198 local terms energy: -850.200032 where: bonds (distance) C4'-P energy: -151.311 bonds (distance) P-C4' energy: -155.250 flat angles C4'-P-C4' energy: -171.463 flat angles P-C4'-P energy: -130.510 tors. eta vs tors. theta energy: -241.667 Dist. restrs. and SS energy: 49.889 (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: 6 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -2521.667330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2521.667330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2570.994914 (E_RNA) where: Base-Base interactions energy: -1800.132 where: short stacking energy: -737.816 Base-Backbone interact. energy: -3.368 local terms energy: -767.494146 where: bonds (distance) C4'-P energy: -134.088 bonds (distance) P-C4' energy: -127.214 flat angles C4'-P-C4' energy: -164.987 flat angles P-C4'-P energy: -115.231 tors. eta vs tors. theta energy: -225.974 Dist. restrs. and SS energy: 49.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -2395.011337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2395.011337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2447.609447 (E_RNA) where: Base-Base interactions energy: -1704.199 where: short stacking energy: -713.775 Base-Backbone interact. energy: 0.181 local terms energy: -743.591757 where: bonds (distance) C4'-P energy: -138.594 bonds (distance) P-C4' energy: -148.637 flat angles C4'-P-C4' energy: -139.937 flat angles P-C4'-P energy: -102.779 tors. eta vs tors. theta energy: -213.644 Dist. restrs. and SS energy: 52.598 (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: 2 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -2236.734329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.734329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.559817 (E_RNA) where: Base-Base interactions energy: -1578.400 where: short stacking energy: -680.405 Base-Backbone interact. energy: 0.869 local terms energy: -711.028690 where: bonds (distance) C4'-P energy: -127.084 bonds (distance) P-C4' energy: -125.490 flat angles C4'-P-C4' energy: -163.784 flat angles P-C4'-P energy: -93.512 tors. eta vs tors. theta energy: -201.158 Dist. restrs. and SS energy: 51.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -1935.656365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.656365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.875197 (E_RNA) where: Base-Base interactions energy: -1370.440 where: short stacking energy: -576.038 Base-Backbone interact. energy: 8.241 local terms energy: -641.676600 where: bonds (distance) C4'-P energy: -116.696 bonds (distance) P-C4' energy: -150.888 flat angles C4'-P-C4' energy: -128.399 flat angles P-C4'-P energy: -88.733 tors. eta vs tors. theta energy: -156.960 Dist. restrs. and SS energy: 68.219 (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: 9 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -1918.820825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.820825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.673653 (E_RNA) where: Base-Base interactions energy: -1382.706 where: short stacking energy: -570.815 Base-Backbone interact. energy: -2.939 local terms energy: -591.028818 where: bonds (distance) C4'-P energy: -125.204 bonds (distance) P-C4' energy: -105.377 flat angles C4'-P-C4' energy: -139.504 flat angles P-C4'-P energy: -70.018 tors. eta vs tors. theta energy: -150.926 Dist. restrs. and SS energy: 57.853 (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: 1 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -2922.271306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2922.271306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2972.900285 (E_RNA) where: Base-Base interactions energy: -2035.244 where: short stacking energy: -879.031 Base-Backbone interact. energy: -3.213 local terms energy: -934.444174 where: bonds (distance) C4'-P energy: -160.022 bonds (distance) P-C4' energy: -163.277 flat angles C4'-P-C4' energy: -196.101 flat angles P-C4'-P energy: -134.492 tors. eta vs tors. theta energy: -280.552 Dist. restrs. and SS energy: 50.629 (S_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: 450 Temperature: 0.950000 Total energy: -2939.545090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2939.545090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2982.378200 (E_RNA) where: Base-Base interactions energy: -2070.773 where: short stacking energy: -872.517 Base-Backbone interact. energy: -3.797 local terms energy: -907.808303 where: bonds (distance) C4'-P energy: -160.233 bonds (distance) P-C4' energy: -167.879 flat angles C4'-P-C4' energy: -176.201 flat angles P-C4'-P energy: -135.483 tors. eta vs tors. theta energy: -268.013 Dist. restrs. and SS energy: 42.833 (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: 8 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -2772.817295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2772.817295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2822.889909 (E_RNA) where: Base-Base interactions energy: -1974.752 where: short stacking energy: -837.429 Base-Backbone interact. energy: -0.854 local terms energy: -847.284270 where: bonds (distance) C4'-P energy: -129.211 bonds (distance) P-C4' energy: -148.975 flat angles C4'-P-C4' energy: -185.761 flat angles P-C4'-P energy: -125.337 tors. eta vs tors. theta energy: -258.000 Dist. restrs. and SS energy: 50.073 (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: 450 Temperature: 1.050000 Total energy: -2741.199217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2741.199217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2787.081365 (E_RNA) where: Base-Base interactions energy: -1915.820 where: short stacking energy: -819.570 Base-Backbone interact. energy: -3.216 local terms energy: -868.045180 where: bonds (distance) C4'-P energy: -151.402 bonds (distance) P-C4' energy: -154.260 flat angles C4'-P-C4' energy: -178.062 flat angles P-C4'-P energy: -117.142 tors. eta vs tors. theta energy: -267.179 Dist. restrs. and SS energy: 45.882 (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: 7 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -2617.853168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2617.853168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2671.838168 (E_RNA) where: Base-Base interactions energy: -1875.313 where: short stacking energy: -775.943 Base-Backbone interact. energy: 5.250 local terms energy: -801.775358 where: bonds (distance) C4'-P energy: -132.965 bonds (distance) P-C4' energy: -139.896 flat angles C4'-P-C4' energy: -182.860 flat angles P-C4'-P energy: -100.808 tors. eta vs tors. theta energy: -245.246 Dist. restrs. and SS energy: 53.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -2518.312798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2518.312798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2578.365642 (E_RNA) where: Base-Base interactions energy: -1798.027 where: short stacking energy: -725.636 Base-Backbone interact. energy: -1.328 local terms energy: -779.011015 where: bonds (distance) C4'-P energy: -143.352 bonds (distance) P-C4' energy: -134.942 flat angles C4'-P-C4' energy: -161.927 flat angles P-C4'-P energy: -112.356 tors. eta vs tors. theta energy: -226.434 Dist. restrs. and SS energy: 60.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -2355.969828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2355.969828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2408.193241 (E_RNA) where: Base-Base interactions energy: -1710.416 where: short stacking energy: -719.119 Base-Backbone interact. energy: -3.436 local terms energy: -694.340358 where: bonds (distance) C4'-P energy: -109.668 bonds (distance) P-C4' energy: -104.045 flat angles C4'-P-C4' energy: -163.800 flat angles P-C4'-P energy: -106.119 tors. eta vs tors. theta energy: -210.708 Dist. restrs. and SS energy: 52.223 (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: 2 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -2207.672268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.672268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.958900 (E_RNA) where: Base-Base interactions energy: -1546.363 where: short stacking energy: -648.099 Base-Backbone interact. energy: -0.533 local terms energy: -704.063255 where: bonds (distance) C4'-P energy: -136.558 bonds (distance) P-C4' energy: -138.938 flat angles C4'-P-C4' energy: -139.667 flat angles P-C4'-P energy: -90.934 tors. eta vs tors. theta energy: -197.967 Dist. restrs. and SS energy: 43.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -2064.805602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.805602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.092317 (E_RNA) where: Base-Base interactions energy: -1417.170 where: short stacking energy: -621.338 Base-Backbone interact. energy: -0.914 local terms energy: -697.008732 where: bonds (distance) C4'-P energy: -127.786 bonds (distance) P-C4' energy: -155.801 flat angles C4'-P-C4' energy: -153.809 flat angles P-C4'-P energy: -88.601 tors. eta vs tors. theta energy: -171.013 Dist. restrs. and SS energy: 50.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -1923.534267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.534267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.124079 (E_RNA) where: Base-Base interactions energy: -1351.495 where: short stacking energy: -568.305 Base-Backbone interact. energy: 2.937 local terms energy: -621.566022 where: bonds (distance) C4'-P energy: -109.128 bonds (distance) P-C4' energy: -132.182 flat angles C4'-P-C4' energy: -129.691 flat angles P-C4'-P energy: -87.136 tors. eta vs tors. theta energy: -163.429 Dist. restrs. and SS energy: 46.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -2960.730775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2960.730775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3012.257916 (E_RNA) where: Base-Base interactions energy: -2098.770 where: short stacking energy: -882.139 Base-Backbone interact. energy: -3.609 local terms energy: -909.878518 where: bonds (distance) C4'-P energy: -163.482 bonds (distance) P-C4' energy: -162.634 flat angles C4'-P-C4' energy: -180.007 flat angles P-C4'-P energy: -124.901 tors. eta vs tors. theta energy: -278.855 Dist. restrs. and SS energy: 51.527 (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: 3 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -2958.909294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2958.909294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3000.699731 (E_RNA) where: Base-Base interactions energy: -2090.385 where: short stacking energy: -864.619 Base-Backbone interact. energy: -4.555 local terms energy: -905.758911 where: bonds (distance) C4'-P energy: -151.797 bonds (distance) P-C4' energy: -168.852 flat angles C4'-P-C4' energy: -192.166 flat angles P-C4'-P energy: -116.797 tors. eta vs tors. theta energy: -276.147 Dist. restrs. and SS energy: 41.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -2789.326982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2789.326982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2839.238461 (E_RNA) where: Base-Base interactions energy: -1956.354 where: short stacking energy: -823.120 Base-Backbone interact. energy: -3.975 local terms energy: -878.910337 where: bonds (distance) C4'-P energy: -156.590 bonds (distance) P-C4' energy: -161.841 flat angles C4'-P-C4' energy: -179.021 flat angles P-C4'-P energy: -120.264 tors. eta vs tors. theta energy: -261.194 Dist. restrs. and SS energy: 49.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -2735.305448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2735.305448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2781.578529 (E_RNA) where: Base-Base interactions energy: -1914.571 where: short stacking energy: -813.806 Base-Backbone interact. energy: -2.515 local terms energy: -864.492463 where: bonds (distance) C4'-P energy: -133.550 bonds (distance) P-C4' energy: -153.695 flat angles C4'-P-C4' energy: -183.832 flat angles P-C4'-P energy: -121.402 tors. eta vs tors. theta energy: -272.014 Dist. restrs. and SS energy: 46.273 (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: 7 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -2661.290214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2661.290214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2711.439958 (E_RNA) where: Base-Base interactions energy: -1870.150 where: short stacking energy: -800.896 Base-Backbone interact. energy: 1.237 local terms energy: -842.527373 where: bonds (distance) C4'-P energy: -144.186 bonds (distance) P-C4' energy: -149.477 flat angles C4'-P-C4' energy: -173.881 flat angles P-C4'-P energy: -121.595 tors. eta vs tors. theta energy: -253.388 Dist. restrs. and SS energy: 50.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -2488.002239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2488.002239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2543.144029 (E_RNA) where: Base-Base interactions energy: -1783.935 where: short stacking energy: -738.942 Base-Backbone interact. energy: -4.492 local terms energy: -754.717410 where: bonds (distance) C4'-P energy: -116.831 bonds (distance) P-C4' energy: -150.726 flat angles C4'-P-C4' energy: -153.585 flat angles P-C4'-P energy: -114.064 tors. eta vs tors. theta energy: -219.512 Dist. restrs. and SS energy: 55.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -2369.743995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2369.743995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2425.848271 (E_RNA) where: Base-Base interactions energy: -1712.120 where: short stacking energy: -730.151 Base-Backbone interact. energy: -2.668 local terms energy: -711.060122 where: bonds (distance) C4'-P energy: -113.338 bonds (distance) P-C4' energy: -125.143 flat angles C4'-P-C4' energy: -172.047 flat angles P-C4'-P energy: -87.738 tors. eta vs tors. theta energy: -212.794 Dist. restrs. and SS energy: 56.104 (S_DIST_RNA) chem. 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: -2151.066157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.066157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.223909 (E_RNA) where: Base-Base interactions energy: -1524.944 where: short stacking energy: -639.926 Base-Backbone interact. energy: 2.520 local terms energy: -675.799565 where: bonds (distance) C4'-P energy: -111.181 bonds (distance) P-C4' energy: -128.065 flat angles C4'-P-C4' energy: -163.795 flat angles P-C4'-P energy: -103.329 tors. eta vs tors. theta energy: -169.430 Dist. restrs. and SS energy: 47.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -1980.761460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.761460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.226875 (E_RNA) where: Base-Base interactions energy: -1390.687 where: short stacking energy: -574.903 Base-Backbone interact. energy: -2.173 local terms energy: -641.366582 where: bonds (distance) C4'-P energy: -114.427 bonds (distance) P-C4' energy: -129.944 flat angles C4'-P-C4' energy: -137.601 flat angles P-C4'-P energy: -90.831 tors. eta vs tors. theta energy: -168.564 Dist. restrs. and SS energy: 53.465 (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: 10 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -1855.009709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.009709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.941033 (E_RNA) where: Base-Base interactions energy: -1349.765 where: short stacking energy: -559.906 Base-Backbone interact. energy: -1.938 local terms energy: -573.237894 where: bonds (distance) C4'-P energy: -89.305 bonds (distance) P-C4' energy: -140.223 flat angles C4'-P-C4' energy: -124.750 flat angles P-C4'-P energy: -63.400 tors. eta vs tors. theta energy: -155.559 Dist. restrs. and SS energy: 69.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -2944.200887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2944.200887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2989.370373 (E_RNA) where: Base-Base interactions energy: -2078.022 where: short stacking energy: -874.422 Base-Backbone interact. energy: -0.363 local terms energy: -910.985902 where: bonds (distance) C4'-P energy: -169.653 bonds (distance) P-C4' energy: -144.023 flat angles C4'-P-C4' energy: -191.192 flat angles P-C4'-P energy: -132.944 tors. eta vs tors. theta energy: -273.174 Dist. restrs. and SS energy: 45.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -2953.166403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2953.166403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2995.258618 (E_RNA) where: Base-Base interactions energy: -2080.315 where: short stacking energy: -825.629 Base-Backbone interact. energy: -1.772 local terms energy: -913.171164 where: bonds (distance) C4'-P energy: -179.621 bonds (distance) P-C4' energy: -158.240 flat angles C4'-P-C4' energy: -183.898 flat angles P-C4'-P energy: -129.907 tors. eta vs tors. theta energy: -261.506 Dist. restrs. and SS energy: 42.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -2822.566760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2822.566760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2873.985306 (E_RNA) where: Base-Base interactions energy: -1996.913 where: short stacking energy: -840.401 Base-Backbone interact. energy: -3.049 local terms energy: -874.023788 where: bonds (distance) C4'-P energy: -155.990 bonds (distance) P-C4' energy: -161.477 flat angles C4'-P-C4' energy: -185.875 flat angles P-C4'-P energy: -110.907 tors. eta vs tors. theta energy: -259.774 Dist. restrs. and SS energy: 51.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -2762.703143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2762.703143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2804.283808 (E_RNA) where: Base-Base interactions energy: -1951.404 where: short stacking energy: -842.609 Base-Backbone interact. energy: -0.929 local terms energy: -851.951166 where: bonds (distance) C4'-P energy: -139.463 bonds (distance) P-C4' energy: -148.318 flat angles C4'-P-C4' energy: -176.007 flat angles P-C4'-P energy: -129.649 tors. eta vs tors. theta energy: -258.514 Dist. restrs. and SS energy: 41.581 (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: 7 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -2661.048075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2661.048075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2713.169358 (E_RNA) where: Base-Base interactions energy: -1903.988 where: short stacking energy: -792.176 Base-Backbone interact. energy: -0.268 local terms energy: -808.914039 where: bonds (distance) C4'-P energy: -136.315 bonds (distance) P-C4' energy: -144.996 flat angles C4'-P-C4' energy: -161.192 flat angles P-C4'-P energy: -115.253 tors. eta vs tors. theta energy: -251.157 Dist. restrs. and SS energy: 52.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -2450.440838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2450.440838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2504.367928 (E_RNA) where: Base-Base interactions energy: -1759.705 where: short stacking energy: -716.038 Base-Backbone interact. energy: -2.117 local terms energy: -742.546462 where: bonds (distance) C4'-P energy: -122.191 bonds (distance) P-C4' energy: -143.007 flat angles C4'-P-C4' energy: -162.216 flat angles P-C4'-P energy: -97.309 tors. eta vs tors. theta energy: -217.824 Dist. restrs. and SS energy: 53.927 (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: 4 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -2356.002567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2356.002567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2413.975739 (E_RNA) where: Base-Base interactions energy: -1664.508 where: short stacking energy: -669.923 Base-Backbone interact. energy: -2.508 local terms energy: -746.960382 where: bonds (distance) C4'-P energy: -137.627 bonds (distance) P-C4' energy: -141.368 flat angles C4'-P-C4' energy: -153.102 flat angles P-C4'-P energy: -95.901 tors. eta vs tors. theta energy: -218.962 Dist. restrs. and SS energy: 57.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -2149.560639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.560639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.824371 (E_RNA) where: Base-Base interactions energy: -1557.174 where: short stacking energy: -674.687 Base-Backbone interact. energy: 1.324 local terms energy: -645.974424 where: bonds (distance) C4'-P energy: -108.756 bonds (distance) P-C4' energy: -126.549 flat angles C4'-P-C4' energy: -136.295 flat angles P-C4'-P energy: -82.060 tors. eta vs tors. theta energy: -192.315 Dist. restrs. and SS energy: 52.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -1960.061870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.061870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.399301 (E_RNA) where: Base-Base interactions energy: -1375.279 where: short stacking energy: -559.062 Base-Backbone interact. energy: -0.271 local terms energy: -644.849679 where: bonds (distance) C4'-P energy: -107.204 bonds (distance) P-C4' energy: -128.787 flat angles C4'-P-C4' energy: -158.502 flat angles P-C4'-P energy: -82.876 tors. eta vs tors. theta energy: -167.480 Dist. restrs. and SS energy: 60.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -1899.263670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.263670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.992931 (E_RNA) where: Base-Base interactions energy: -1320.247 where: short stacking energy: -579.525 Base-Backbone interact. energy: -2.591 local terms energy: -647.154813 where: bonds (distance) C4'-P energy: -104.264 bonds (distance) P-C4' energy: -136.094 flat angles C4'-P-C4' energy: -152.972 flat angles P-C4'-P energy: -82.086 tors. eta vs tors. theta energy: -171.739 Dist. restrs. and SS energy: 70.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -2944.387501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2944.387501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2987.029495 (E_RNA) where: Base-Base interactions energy: -2058.617 where: short stacking energy: -887.669 Base-Backbone interact. energy: -3.923 local terms energy: -924.488895 where: bonds (distance) C4'-P energy: -161.971 bonds (distance) P-C4' energy: -149.951 flat angles C4'-P-C4' energy: -200.660 flat angles P-C4'-P energy: -136.225 tors. eta vs tors. theta energy: -275.681 Dist. restrs. and SS energy: 42.642 (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: 453 Temperature: 0.950000 Total energy: -2954.081412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2954.081412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2995.959652 (E_RNA) where: Base-Base interactions energy: -2094.283 where: short stacking energy: -869.243 Base-Backbone interact. energy: -2.197 local terms energy: -899.480081 where: bonds (distance) C4'-P energy: -154.510 bonds (distance) P-C4' energy: -152.821 flat angles C4'-P-C4' energy: -191.988 flat angles P-C4'-P energy: -139.060 tors. eta vs tors. theta energy: -261.102 Dist. restrs. and SS energy: 41.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -2850.431232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2850.431232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2903.668754 (E_RNA) where: Base-Base interactions energy: -1995.752 where: short stacking energy: -822.099 Base-Backbone interact. energy: -3.722 local terms energy: -904.195023 where: bonds (distance) C4'-P energy: -160.824 bonds (distance) P-C4' energy: -158.091 flat angles C4'-P-C4' energy: -187.390 flat angles P-C4'-P energy: -135.110 tors. eta vs tors. theta energy: -262.780 Dist. restrs. and SS energy: 53.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -2759.413179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2759.413179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2809.699108 (E_RNA) where: Base-Base interactions energy: -1938.985 where: short stacking energy: -865.823 Base-Backbone interact. energy: -1.176 local terms energy: -869.538518 where: bonds (distance) C4'-P energy: -159.370 bonds (distance) P-C4' energy: -135.362 flat angles C4'-P-C4' energy: -182.832 flat angles P-C4'-P energy: -122.200 tors. eta vs tors. theta energy: -269.775 Dist. restrs. and SS energy: 50.286 (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: 7 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -2653.189679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2653.189679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2709.371528 (E_RNA) where: Base-Base interactions energy: -1882.302 where: short stacking energy: -793.950 Base-Backbone interact. energy: -2.808 local terms energy: -824.261936 where: bonds (distance) C4'-P energy: -136.852 bonds (distance) P-C4' energy: -149.062 flat angles C4'-P-C4' energy: -181.744 flat angles P-C4'-P energy: -113.722 tors. eta vs tors. theta energy: -242.882 Dist. restrs. and SS energy: 56.182 (S_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: 453 Temperature: 1.150000 Total energy: -2499.882005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2499.882005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2552.654771 (E_RNA) where: Base-Base interactions energy: -1772.780 where: short stacking energy: -735.967 Base-Backbone interact. energy: -4.338 local terms energy: -775.537426 where: bonds (distance) C4'-P energy: -127.167 bonds (distance) P-C4' energy: -152.114 flat angles C4'-P-C4' energy: -162.615 flat angles P-C4'-P energy: -107.560 tors. eta vs tors. theta energy: -226.081 Dist. restrs. and SS energy: 52.773 (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: 4 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -2331.752519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2331.752519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2382.093939 (E_RNA) where: Base-Base interactions energy: -1641.832 where: short stacking energy: -670.926 Base-Backbone interact. energy: 0.649 local terms energy: -740.911169 where: bonds (distance) C4'-P energy: -144.829 bonds (distance) P-C4' energy: -134.015 flat angles C4'-P-C4' energy: -158.093 flat angles P-C4'-P energy: -105.483 tors. eta vs tors. theta energy: -198.491 Dist. restrs. and SS energy: 50.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -2146.081354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.081354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.218074 (E_RNA) where: Base-Base interactions energy: -1491.443 where: short stacking energy: -617.525 Base-Backbone interact. energy: 0.977 local terms energy: -703.751684 where: bonds (distance) C4'-P energy: -124.594 bonds (distance) P-C4' energy: -123.428 flat angles C4'-P-C4' energy: -166.971 flat angles P-C4'-P energy: -107.621 tors. eta vs tors. theta energy: -181.137 Dist. restrs. and SS energy: 48.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -1965.612334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.612334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.520244 (E_RNA) where: Base-Base interactions energy: -1384.896 where: short stacking energy: -582.897 Base-Backbone interact. energy: 5.521 local terms energy: -641.144898 where: bonds (distance) C4'-P energy: -110.786 bonds (distance) P-C4' energy: -133.316 flat angles C4'-P-C4' energy: -144.785 flat angles P-C4'-P energy: -92.883 tors. eta vs tors. theta energy: -159.375 Dist. restrs. and SS energy: 54.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -1880.205308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.205308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.597623 (E_RNA) where: Base-Base interactions energy: -1343.223 where: short stacking energy: -558.439 Base-Backbone interact. energy: -1.273 local terms energy: -598.101968 where: bonds (distance) C4'-P energy: -111.229 bonds (distance) P-C4' energy: -132.697 flat angles C4'-P-C4' energy: -129.837 flat angles P-C4'-P energy: -73.968 tors. eta vs tors. theta energy: -150.370 Dist. restrs. and SS energy: 62.392 (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: 3 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -3033.880962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3033.880962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3076.622860 (E_RNA) where: Base-Base interactions energy: -2160.712 where: short stacking energy: -899.027 Base-Backbone interact. energy: -1.813 local terms energy: -914.097833 where: bonds (distance) C4'-P energy: -170.494 bonds (distance) P-C4' energy: -156.572 flat angles C4'-P-C4' energy: -184.415 flat angles P-C4'-P energy: -130.872 tors. eta vs tors. theta energy: -271.744 Dist. restrs. and SS energy: 42.742 (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: 1 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -2888.737809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2888.737809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2934.195652 (E_RNA) where: Base-Base interactions energy: -2027.543 where: short stacking energy: -871.631 Base-Backbone interact. energy: -1.316 local terms energy: -905.335946 where: bonds (distance) C4'-P energy: -166.149 bonds (distance) P-C4' energy: -160.259 flat angles C4'-P-C4' energy: -188.297 flat angles P-C4'-P energy: -122.604 tors. eta vs tors. theta energy: -268.029 Dist. restrs. and SS energy: 45.458 (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: 8 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -2856.568394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2856.568394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2911.690118 (E_RNA) where: Base-Base interactions energy: -2039.295 where: short stacking energy: -852.115 Base-Backbone interact. energy: -1.121 local terms energy: -871.273244 where: bonds (distance) C4'-P energy: -147.553 bonds (distance) P-C4' energy: -147.652 flat angles C4'-P-C4' energy: -186.282 flat angles P-C4'-P energy: -123.939 tors. eta vs tors. theta energy: -265.848 Dist. restrs. and SS energy: 55.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -2720.856380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2720.856380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2765.031029 (E_RNA) where: Base-Base interactions energy: -1915.353 where: short stacking energy: -813.538 Base-Backbone interact. energy: -2.428 local terms energy: -847.250245 where: bonds (distance) C4'-P energy: -138.738 bonds (distance) P-C4' energy: -151.550 flat angles C4'-P-C4' energy: -177.670 flat angles P-C4'-P energy: -126.083 tors. eta vs tors. theta energy: -253.209 Dist. restrs. and SS energy: 44.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -2667.998655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2667.998655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2715.296330 (E_RNA) where: Base-Base interactions energy: -1891.462 where: short stacking energy: -803.159 Base-Backbone interact. energy: -1.718 local terms energy: -822.116526 where: bonds (distance) C4'-P energy: -138.924 bonds (distance) P-C4' energy: -144.891 flat angles C4'-P-C4' energy: -176.345 flat angles P-C4'-P energy: -110.284 tors. eta vs tors. theta energy: -251.673 Dist. restrs. and SS energy: 47.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -2449.603054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2449.603054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2501.480749 (E_RNA) where: Base-Base interactions energy: -1741.653 where: short stacking energy: -718.386 Base-Backbone interact. energy: 0.329 local terms energy: -760.156771 where: bonds (distance) C4'-P energy: -144.958 bonds (distance) P-C4' energy: -136.225 flat angles C4'-P-C4' energy: -158.326 flat angles P-C4'-P energy: -107.372 tors. eta vs tors. theta energy: -213.277 Dist. restrs. and SS energy: 51.878 (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: 4 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -2413.392021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.392021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2471.639096 (E_RNA) where: Base-Base interactions energy: -1725.975 where: short stacking energy: -708.366 Base-Backbone interact. energy: -3.305 local terms energy: -742.358913 where: bonds (distance) C4'-P energy: -131.269 bonds (distance) P-C4' energy: -134.102 flat angles C4'-P-C4' energy: -155.158 flat angles P-C4'-P energy: -109.518 tors. eta vs tors. theta energy: -212.312 Dist. restrs. and SS energy: 58.247 (S_DIST_RNA) chem. 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: -2143.605153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.605153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.393183 (E_RNA) where: Base-Base interactions energy: -1518.242 where: short stacking energy: -634.688 Base-Backbone interact. energy: -0.942 local terms energy: -672.208556 where: bonds (distance) C4'-P energy: -120.375 bonds (distance) P-C4' energy: -120.233 flat angles C4'-P-C4' energy: -126.525 flat angles P-C4'-P energy: -112.893 tors. eta vs tors. theta energy: -192.182 Dist. restrs. and SS energy: 47.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -1999.124566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.124566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.004728 (E_RNA) where: Base-Base interactions energy: -1410.123 where: short stacking energy: -583.134 Base-Backbone interact. energy: 1.199 local terms energy: -650.079789 where: bonds (distance) C4'-P energy: -138.398 bonds (distance) P-C4' energy: -134.336 flat angles C4'-P-C4' energy: -130.749 flat angles P-C4'-P energy: -84.282 tors. eta vs tors. theta energy: -162.315 Dist. restrs. and SS energy: 59.880 (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: 454 Temperature: 1.350000 Total energy: -1866.454078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.454078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.865500 (E_RNA) where: Base-Base interactions energy: -1319.409 where: short stacking energy: -538.303 Base-Backbone interact. energy: 1.405 local terms energy: -610.861489 where: bonds (distance) C4'-P energy: -128.379 bonds (distance) P-C4' energy: -114.595 flat angles C4'-P-C4' energy: -134.962 flat angles P-C4'-P energy: -80.704 tors. eta vs tors. theta energy: -152.221 Dist. restrs. and SS energy: 62.411 (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: 3 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -3029.581913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3029.581913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3071.003711 (E_RNA) where: Base-Base interactions energy: -2162.408 where: short stacking energy: -894.650 Base-Backbone interact. energy: -0.703 local terms energy: -907.892459 where: bonds (distance) C4'-P energy: -150.394 bonds (distance) P-C4' energy: -149.714 flat angles C4'-P-C4' energy: -197.910 flat angles P-C4'-P energy: -135.002 tors. eta vs tors. theta energy: -274.873 Dist. restrs. and SS energy: 41.422 (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: 455 Temperature: 0.950000 Total energy: -2886.323919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2886.323919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2929.890345 (E_RNA) where: Base-Base interactions energy: -2047.847 where: short stacking energy: -854.059 Base-Backbone interact. energy: -3.110 local terms energy: -878.932621 where: bonds (distance) C4'-P energy: -148.390 bonds (distance) P-C4' energy: -155.124 flat angles C4'-P-C4' energy: -185.486 flat angles P-C4'-P energy: -123.567 tors. eta vs tors. theta energy: -266.365 Dist. restrs. and SS energy: 43.566 (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: 8 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -2846.825917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2846.825917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2901.321461 (E_RNA) where: Base-Base interactions energy: -2027.330 where: short stacking energy: -848.726 Base-Backbone interact. energy: -1.411 local terms energy: -872.580368 where: bonds (distance) C4'-P energy: -154.653 bonds (distance) P-C4' energy: -157.490 flat angles C4'-P-C4' energy: -180.950 flat angles P-C4'-P energy: -128.118 tors. eta vs tors. theta energy: -251.369 Dist. restrs. and SS energy: 54.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -2696.659696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2696.659696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2746.503809 (E_RNA) where: Base-Base interactions energy: -1930.359 where: short stacking energy: -824.264 Base-Backbone interact. energy: -2.601 local terms energy: -813.543737 where: bonds (distance) C4'-P energy: -143.393 bonds (distance) P-C4' energy: -134.573 flat angles C4'-P-C4' energy: -170.662 flat angles P-C4'-P energy: -111.387 tors. eta vs tors. theta energy: -253.529 Dist. restrs. and SS energy: 49.844 (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: 455 Temperature: 1.100000 Total energy: -2661.146175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2661.146175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2703.019057 (E_RNA) where: Base-Base interactions energy: -1875.753 where: short stacking energy: -792.599 Base-Backbone interact. energy: 3.130 local terms energy: -830.396236 where: bonds (distance) C4'-P energy: -138.995 bonds (distance) P-C4' energy: -126.241 flat angles C4'-P-C4' energy: -179.846 flat angles P-C4'-P energy: -126.564 tors. eta vs tors. theta energy: -258.749 Dist. restrs. and SS energy: 41.873 (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: 6 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -2513.743041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2513.743041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2564.623504 (E_RNA) where: Base-Base interactions energy: -1775.861 where: short stacking energy: -706.453 Base-Backbone interact. energy: -0.327 local terms energy: -788.435476 where: bonds (distance) C4'-P energy: -143.563 bonds (distance) P-C4' energy: -142.698 flat angles C4'-P-C4' energy: -158.878 flat angles P-C4'-P energy: -115.536 tors. eta vs tors. theta energy: -227.761 Dist. restrs. and SS energy: 50.880 (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: 4 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -2370.144320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2370.144320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2424.768158 (E_RNA) where: Base-Base interactions energy: -1697.633 where: short stacking energy: -718.273 Base-Backbone interact. energy: -1.045 local terms energy: -726.089993 where: bonds (distance) C4'-P energy: -129.910 bonds (distance) P-C4' energy: -129.554 flat angles C4'-P-C4' energy: -149.563 flat angles P-C4'-P energy: -106.533 tors. eta vs tors. theta energy: -210.530 Dist. restrs. and SS energy: 54.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -2113.291483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.291483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.408638 (E_RNA) where: Base-Base interactions energy: -1490.898 where: short stacking energy: -633.428 Base-Backbone interact. energy: -0.289 local terms energy: -671.221687 where: bonds (distance) C4'-P energy: -115.686 bonds (distance) P-C4' energy: -116.697 flat angles C4'-P-C4' energy: -171.992 flat angles P-C4'-P energy: -92.264 tors. eta vs tors. theta energy: -174.581 Dist. restrs. and SS energy: 49.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -2014.024478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.024478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.232594 (E_RNA) where: Base-Base interactions energy: -1412.608 where: short stacking energy: -607.398 Base-Backbone interact. energy: 1.738 local terms energy: -663.363509 where: bonds (distance) C4'-P energy: -122.280 bonds (distance) P-C4' energy: -127.267 flat angles C4'-P-C4' energy: -143.167 flat angles P-C4'-P energy: -85.439 tors. eta vs tors. theta energy: -185.211 Dist. restrs. and SS energy: 60.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -1878.440153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.440153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.409507 (E_RNA) where: Base-Base interactions energy: -1299.684 where: short stacking energy: -543.494 Base-Backbone interact. energy: -3.481 local terms energy: -634.244425 where: bonds (distance) C4'-P energy: -119.220 bonds (distance) P-C4' energy: -147.152 flat angles C4'-P-C4' energy: -135.719 flat angles P-C4'-P energy: -84.447 tors. eta vs tors. theta energy: -147.706 Dist. restrs. and SS energy: 58.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -2997.101755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2997.101755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3043.532588 (E_RNA) where: Base-Base interactions energy: -2140.328 where: short stacking energy: -896.275 Base-Backbone interact. energy: -2.395 local terms energy: -900.809677 where: bonds (distance) C4'-P energy: -145.517 bonds (distance) P-C4' energy: -167.182 flat angles C4'-P-C4' energy: -189.435 flat angles P-C4'-P energy: -136.757 tors. eta vs tors. theta energy: -261.918 Dist. restrs. and SS energy: 46.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -2897.819958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2897.819958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2945.568226 (E_RNA) where: Base-Base interactions energy: -2061.529 where: short stacking energy: -859.559 Base-Backbone interact. energy: -6.131 local terms energy: -877.907784 where: bonds (distance) C4'-P energy: -147.246 bonds (distance) P-C4' energy: -158.432 flat angles C4'-P-C4' energy: -180.519 flat angles P-C4'-P energy: -125.088 tors. eta vs tors. theta energy: -266.623 Dist. restrs. and SS energy: 47.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -2858.411710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2858.411710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2911.592457 (E_RNA) where: Base-Base interactions energy: -2051.553 where: short stacking energy: -842.614 Base-Backbone interact. energy: -5.227 local terms energy: -854.812457 where: bonds (distance) C4'-P energy: -136.241 bonds (distance) P-C4' energy: -162.020 flat angles C4'-P-C4' energy: -181.627 flat angles P-C4'-P energy: -116.877 tors. eta vs tors. theta energy: -258.048 Dist. restrs. and SS energy: 53.181 (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: 456 Temperature: 1.050000 Total energy: -2740.356103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2740.356103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2790.710122 (E_RNA) where: Base-Base interactions energy: -1939.726 where: short stacking energy: -826.442 Base-Backbone interact. energy: -3.258 local terms energy: -847.725596 where: bonds (distance) C4'-P energy: -143.162 bonds (distance) P-C4' energy: -147.507 flat angles C4'-P-C4' energy: -183.770 flat angles P-C4'-P energy: -111.412 tors. eta vs tors. theta energy: -261.874 Dist. restrs. and SS energy: 50.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -2662.072133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2662.072133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2714.739315 (E_RNA) where: Base-Base interactions energy: -1880.760 where: short stacking energy: -793.842 Base-Backbone interact. energy: 1.130 local terms energy: -835.109392 where: bonds (distance) C4'-P energy: -144.526 bonds (distance) P-C4' energy: -134.588 flat angles C4'-P-C4' energy: -185.543 flat angles P-C4'-P energy: -130.352 tors. eta vs tors. theta energy: -240.101 Dist. restrs. and SS energy: 52.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -2514.318775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2514.318775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2568.575699 (E_RNA) where: Base-Base interactions energy: -1806.271 where: short stacking energy: -760.898 Base-Backbone interact. energy: -1.151 local terms energy: -761.153448 where: bonds (distance) C4'-P energy: -131.389 bonds (distance) P-C4' energy: -135.538 flat angles C4'-P-C4' energy: -153.089 flat angles P-C4'-P energy: -104.764 tors. eta vs tors. theta energy: -236.374 Dist. restrs. and SS energy: 54.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -2352.184236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2352.184236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2407.747666 (E_RNA) where: Base-Base interactions energy: -1708.749 where: short stacking energy: -690.380 Base-Backbone interact. energy: -0.687 local terms energy: -698.311437 where: bonds (distance) C4'-P energy: -119.855 bonds (distance) P-C4' energy: -136.423 flat angles C4'-P-C4' energy: -148.998 flat angles P-C4'-P energy: -74.783 tors. eta vs tors. theta energy: -218.252 Dist. restrs. and SS energy: 55.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -2175.147146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.147146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.362293 (E_RNA) where: Base-Base interactions energy: -1524.308 where: short stacking energy: -626.225 Base-Backbone interact. energy: -3.193 local terms energy: -693.861495 where: bonds (distance) C4'-P energy: -123.832 bonds (distance) P-C4' energy: -132.939 flat angles C4'-P-C4' energy: -163.871 flat angles P-C4'-P energy: -98.257 tors. eta vs tors. theta energy: -174.963 Dist. restrs. and SS energy: 46.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -2056.146579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.146579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.937012 (E_RNA) where: Base-Base interactions energy: -1446.194 where: short stacking energy: -590.033 Base-Backbone interact. energy: -2.651 local terms energy: -656.092000 where: bonds (distance) C4'-P energy: -126.911 bonds (distance) P-C4' energy: -120.593 flat angles C4'-P-C4' energy: -136.891 flat angles P-C4'-P energy: -84.249 tors. eta vs tors. theta energy: -187.448 Dist. restrs. and SS energy: 48.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -1928.536842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.536842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.548546 (E_RNA) where: Base-Base interactions energy: -1398.655 where: short stacking energy: -573.011 Base-Backbone interact. energy: -4.080 local terms energy: -600.813706 where: bonds (distance) C4'-P energy: -137.692 bonds (distance) P-C4' energy: -101.218 flat angles C4'-P-C4' energy: -131.546 flat angles P-C4'-P energy: -67.467 tors. eta vs tors. theta energy: -162.891 Dist. restrs. and SS energy: 75.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -3022.161664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3022.161664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3063.516743 (E_RNA) where: Base-Base interactions energy: -2132.227 where: short stacking energy: -902.736 Base-Backbone interact. energy: -3.028 local terms energy: -928.262526 where: bonds (distance) C4'-P energy: -149.015 bonds (distance) P-C4' energy: -168.600 flat angles C4'-P-C4' energy: -206.849 flat angles P-C4'-P energy: -134.779 tors. eta vs tors. theta energy: -269.020 Dist. restrs. and SS energy: 41.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -2875.553116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2875.553116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2921.893400 (E_RNA) where: Base-Base interactions energy: -2034.727 where: short stacking energy: -831.152 Base-Backbone interact. energy: -2.511 local terms energy: -884.655186 where: bonds (distance) C4'-P energy: -148.432 bonds (distance) P-C4' energy: -162.350 flat angles C4'-P-C4' energy: -187.754 flat angles P-C4'-P energy: -117.072 tors. eta vs tors. theta energy: -269.047 Dist. restrs. and SS energy: 46.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -2841.190795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2841.190795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2891.147380 (E_RNA) where: Base-Base interactions energy: -2025.064 where: short stacking energy: -836.565 Base-Backbone interact. energy: 1.572 local terms energy: -867.655027 where: bonds (distance) C4'-P energy: -161.739 bonds (distance) P-C4' energy: -146.138 flat angles C4'-P-C4' energy: -178.217 flat angles P-C4'-P energy: -122.943 tors. eta vs tors. theta energy: -258.619 Dist. restrs. and SS energy: 49.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -2741.556622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2741.556622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2797.208978 (E_RNA) where: Base-Base interactions energy: -1939.416 where: short stacking energy: -822.554 Base-Backbone interact. energy: -1.960 local terms energy: -855.833631 where: bonds (distance) C4'-P energy: -147.432 bonds (distance) P-C4' energy: -153.326 flat angles C4'-P-C4' energy: -180.235 flat angles P-C4'-P energy: -117.347 tors. eta vs tors. theta energy: -257.494 Dist. restrs. and SS energy: 55.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -2643.647739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2643.647739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2690.809231 (E_RNA) where: Base-Base interactions energy: -1904.468 where: short stacking energy: -784.665 Base-Backbone interact. energy: -2.996 local terms energy: -783.344831 where: bonds (distance) C4'-P energy: -146.972 bonds (distance) P-C4' energy: -132.523 flat angles C4'-P-C4' energy: -164.994 flat angles P-C4'-P energy: -99.649 tors. eta vs tors. theta energy: -239.206 Dist. restrs. and SS energy: 47.161 (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: 457 Temperature: 1.150000 Total energy: -2525.398068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2525.398068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2577.128460 (E_RNA) where: Base-Base interactions energy: -1800.688 where: short stacking energy: -744.686 Base-Backbone interact. energy: -2.263 local terms energy: -774.177870 where: bonds (distance) C4'-P energy: -127.521 bonds (distance) P-C4' energy: -136.384 flat angles C4'-P-C4' energy: -165.129 flat angles P-C4'-P energy: -114.833 tors. eta vs tors. theta energy: -230.311 Dist. restrs. and SS energy: 51.730 (S_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: 457 Temperature: 1.200000 Total energy: -2389.090934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2389.090934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2444.010130 (E_RNA) where: Base-Base interactions energy: -1728.755 where: short stacking energy: -701.897 Base-Backbone interact. energy: -3.973 local terms energy: -711.282451 where: bonds (distance) C4'-P energy: -125.137 bonds (distance) P-C4' energy: -117.655 flat angles C4'-P-C4' energy: -158.626 flat angles P-C4'-P energy: -97.402 tors. eta vs tors. theta energy: -212.462 Dist. restrs. and SS energy: 54.919 (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: 9 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -2107.441975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.441975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.736578 (E_RNA) where: Base-Base interactions energy: -1466.541 where: short stacking energy: -627.989 Base-Backbone interact. energy: -3.011 local terms energy: -696.183914 where: bonds (distance) C4'-P energy: -133.213 bonds (distance) P-C4' energy: -147.621 flat angles C4'-P-C4' energy: -138.569 flat angles P-C4'-P energy: -99.094 tors. eta vs tors. theta energy: -177.686 Dist. restrs. and SS energy: 58.295 (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: 2 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -2197.712569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.712569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.891207 (E_RNA) where: Base-Base interactions energy: -1543.244 where: short stacking energy: -649.646 Base-Backbone interact. energy: -2.640 local terms energy: -700.006577 where: bonds (distance) C4'-P energy: -115.514 bonds (distance) P-C4' energy: -125.589 flat angles C4'-P-C4' energy: -152.707 flat angles P-C4'-P energy: -110.346 tors. eta vs tors. theta energy: -195.851 Dist. restrs. and SS energy: 48.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -1908.516185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.516185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.550178 (E_RNA) where: Base-Base interactions energy: -1339.858 where: short stacking energy: -530.576 Base-Backbone interact. energy: 4.796 local terms energy: -629.487340 where: bonds (distance) C4'-P energy: -144.481 bonds (distance) P-C4' energy: -104.752 flat angles C4'-P-C4' energy: -127.402 flat angles P-C4'-P energy: -98.733 tors. eta vs tors. theta energy: -154.119 Dist. restrs. and SS energy: 56.034 (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: 3 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -3001.008908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3001.008908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3047.226973 (E_RNA) where: Base-Base interactions energy: -2146.144 where: short stacking energy: -898.683 Base-Backbone interact. energy: -2.171 local terms energy: -898.912280 where: bonds (distance) C4'-P energy: -158.066 bonds (distance) P-C4' energy: -146.955 flat angles C4'-P-C4' energy: -189.632 flat angles P-C4'-P energy: -126.098 tors. eta vs tors. theta energy: -278.161 Dist. restrs. and SS energy: 46.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -2898.491596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2898.491596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2944.257466 (E_RNA) where: Base-Base interactions energy: -2046.835 where: short stacking energy: -859.950 Base-Backbone interact. energy: -3.905 local terms energy: -893.517234 where: bonds (distance) C4'-P energy: -151.432 bonds (distance) P-C4' energy: -164.614 flat angles C4'-P-C4' energy: -186.390 flat angles P-C4'-P energy: -120.820 tors. eta vs tors. theta energy: -270.262 Dist. restrs. and SS energy: 45.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -2845.639439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2845.639439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2891.649385 (E_RNA) where: Base-Base interactions energy: -2031.217 where: short stacking energy: -856.934 Base-Backbone interact. energy: -0.943 local terms energy: -859.489160 where: bonds (distance) C4'-P energy: -133.306 bonds (distance) P-C4' energy: -153.365 flat angles C4'-P-C4' energy: -180.591 flat angles P-C4'-P energy: -128.243 tors. eta vs tors. theta energy: -263.985 Dist. restrs. and SS energy: 46.010 (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: 7 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -2767.886268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2767.886268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2818.460150 (E_RNA) where: Base-Base interactions energy: -1946.800 where: short stacking energy: -831.339 Base-Backbone interact. energy: -2.509 local terms energy: -869.151202 where: bonds (distance) C4'-P energy: -148.466 bonds (distance) P-C4' energy: -138.745 flat angles C4'-P-C4' energy: -182.407 flat angles P-C4'-P energy: -119.659 tors. eta vs tors. theta energy: -279.875 Dist. restrs. and SS energy: 50.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -2646.027309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2646.027309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2696.984008 (E_RNA) where: Base-Base interactions energy: -1871.283 where: short stacking energy: -793.962 Base-Backbone interact. energy: 0.842 local terms energy: -826.543403 where: bonds (distance) C4'-P energy: -131.346 bonds (distance) P-C4' energy: -148.212 flat angles C4'-P-C4' energy: -175.093 flat angles P-C4'-P energy: -128.816 tors. eta vs tors. theta energy: -243.077 Dist. restrs. and SS energy: 50.957 (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: 6 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -2559.538843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2559.538843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2608.260948 (E_RNA) where: Base-Base interactions energy: -1805.202 where: short stacking energy: -747.835 Base-Backbone interact. energy: 1.883 local terms energy: -804.942358 where: bonds (distance) C4'-P energy: -136.804 bonds (distance) P-C4' energy: -144.228 flat angles C4'-P-C4' energy: -176.668 flat angles P-C4'-P energy: -125.467 tors. eta vs tors. theta energy: -221.776 Dist. restrs. and SS energy: 48.722 (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: 4 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -2376.838736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2376.838736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2428.728857 (E_RNA) where: Base-Base interactions energy: -1684.991 where: short stacking energy: -670.327 Base-Backbone interact. energy: -2.272 local terms energy: -741.466707 where: bonds (distance) C4'-P energy: -133.414 bonds (distance) P-C4' energy: -125.839 flat angles C4'-P-C4' energy: -166.179 flat angles P-C4'-P energy: -106.264 tors. eta vs tors. theta energy: -209.771 Dist. restrs. and SS energy: 51.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -2119.788299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.788299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.635826 (E_RNA) where: Base-Base interactions energy: -1500.794 where: short stacking energy: -605.939 Base-Backbone interact. energy: -2.197 local terms energy: -673.645397 where: bonds (distance) C4'-P energy: -123.729 bonds (distance) P-C4' energy: -133.915 flat angles C4'-P-C4' energy: -149.409 flat angles P-C4'-P energy: -96.862 tors. eta vs tors. theta energy: -169.730 Dist. restrs. and SS energy: 56.848 (S_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: 458 Temperature: 1.300000 Total energy: -2085.945435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.945435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.306292 (E_RNA) where: Base-Base interactions energy: -1454.271 where: short stacking energy: -615.089 Base-Backbone interact. energy: -1.541 local terms energy: -674.494376 where: bonds (distance) C4'-P energy: -148.869 bonds (distance) P-C4' energy: -129.986 flat angles C4'-P-C4' energy: -128.326 flat angles P-C4'-P energy: -75.834 tors. eta vs tors. theta energy: -191.480 Dist. restrs. and SS energy: 44.361 (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: 458 Temperature: 1.350000 Total energy: -1861.311736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.311736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.194114 (E_RNA) where: Base-Base interactions energy: -1300.866 where: short stacking energy: -530.660 Base-Backbone interact. energy: -1.589 local terms energy: -626.738940 where: bonds (distance) C4'-P energy: -135.054 bonds (distance) P-C4' energy: -119.982 flat angles C4'-P-C4' energy: -142.506 flat angles P-C4'-P energy: -79.354 tors. eta vs tors. theta energy: -149.842 Dist. restrs. and SS energy: 67.882 (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: 3 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -2984.742220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2984.742220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3027.239584 (E_RNA) where: Base-Base interactions energy: -2125.886 where: short stacking energy: -887.853 Base-Backbone interact. energy: -0.546 local terms energy: -900.807702 where: bonds (distance) C4'-P energy: -160.329 bonds (distance) P-C4' energy: -146.702 flat angles C4'-P-C4' energy: -186.101 flat angles P-C4'-P energy: -143.360 tors. eta vs tors. theta energy: -264.316 Dist. restrs. and SS energy: 42.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -2879.568732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2879.568732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2923.937559 (E_RNA) where: Base-Base interactions energy: -2039.748 where: short stacking energy: -850.931 Base-Backbone interact. energy: -2.977 local terms energy: -881.212532 where: bonds (distance) C4'-P energy: -146.429 bonds (distance) P-C4' energy: -157.427 flat angles C4'-P-C4' energy: -180.895 flat angles P-C4'-P energy: -135.791 tors. eta vs tors. theta energy: -260.671 Dist. restrs. and SS energy: 44.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -2828.896317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2828.896317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2878.145402 (E_RNA) where: Base-Base interactions energy: -1987.281 where: short stacking energy: -808.541 Base-Backbone interact. energy: -4.610 local terms energy: -886.254885 where: bonds (distance) C4'-P energy: -159.154 bonds (distance) P-C4' energy: -167.950 flat angles C4'-P-C4' energy: -181.934 flat angles P-C4'-P energy: -127.270 tors. eta vs tors. theta energy: -249.947 Dist. restrs. and SS energy: 49.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -2721.861977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2721.861977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2775.490534 (E_RNA) where: Base-Base interactions energy: -1927.666 where: short stacking energy: -817.954 Base-Backbone interact. energy: 2.512 local terms energy: -850.337042 where: bonds (distance) C4'-P energy: -150.888 bonds (distance) P-C4' energy: -150.942 flat angles C4'-P-C4' energy: -168.235 flat angles P-C4'-P energy: -127.850 tors. eta vs tors. theta energy: -252.422 Dist. restrs. and SS energy: 53.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -2676.509571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2676.509571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2725.394439 (E_RNA) where: Base-Base interactions energy: -1897.861 where: short stacking energy: -795.770 Base-Backbone interact. energy: -2.484 local terms energy: -825.049166 where: bonds (distance) C4'-P energy: -131.729 bonds (distance) P-C4' energy: -128.801 flat angles C4'-P-C4' energy: -183.928 flat angles P-C4'-P energy: -120.630 tors. eta vs tors. theta energy: -259.961 Dist. restrs. and SS energy: 48.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -2498.010419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2498.010419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2543.940401 (E_RNA) where: Base-Base interactions energy: -1780.143 where: short stacking energy: -749.209 Base-Backbone interact. energy: -4.048 local terms energy: -759.748740 where: bonds (distance) C4'-P energy: -130.541 bonds (distance) P-C4' energy: -127.347 flat angles C4'-P-C4' energy: -158.446 flat angles P-C4'-P energy: -116.344 tors. eta vs tors. theta energy: -227.071 Dist. restrs. and SS energy: 45.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -2385.907703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2385.907703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2442.703177 (E_RNA) where: Base-Base interactions energy: -1703.124 where: short stacking energy: -693.935 Base-Backbone interact. energy: -1.729 local terms energy: -737.850705 where: bonds (distance) C4'-P energy: -122.753 bonds (distance) P-C4' energy: -144.960 flat angles C4'-P-C4' energy: -159.983 flat angles P-C4'-P energy: -109.638 tors. eta vs tors. theta energy: -200.517 Dist. restrs. and SS energy: 56.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -2165.912884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.912884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.961308 (E_RNA) where: Base-Base interactions energy: -1532.927 where: short stacking energy: -657.214 Base-Backbone interact. energy: -2.589 local terms energy: -676.444748 where: bonds (distance) C4'-P energy: -128.172 bonds (distance) P-C4' energy: -122.228 flat angles C4'-P-C4' energy: -153.675 flat angles P-C4'-P energy: -96.369 tors. eta vs tors. theta energy: -176.002 Dist. restrs. and SS energy: 46.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -1941.236424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.236424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.947515 (E_RNA) where: Base-Base interactions energy: -1392.720 where: short stacking energy: -560.664 Base-Backbone interact. energy: -1.689 local terms energy: -604.538202 where: bonds (distance) C4'-P energy: -111.221 bonds (distance) P-C4' energy: -125.311 flat angles C4'-P-C4' energy: -135.623 flat angles P-C4'-P energy: -90.715 tors. eta vs tors. theta energy: -141.667 Dist. restrs. and SS energy: 57.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -1875.511152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.511152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.284616 (E_RNA) where: Base-Base interactions energy: -1266.088 where: short stacking energy: -538.036 Base-Backbone interact. energy: -0.499 local terms energy: -674.698062 where: bonds (distance) C4'-P energy: -142.644 bonds (distance) P-C4' energy: -129.709 flat angles C4'-P-C4' energy: -147.600 flat angles P-C4'-P energy: -113.138 tors. eta vs tors. theta energy: -141.606 Dist. restrs. and SS energy: 65.773 (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: 3 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -3018.565576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3018.565576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3063.697875 (E_RNA) where: Base-Base interactions energy: -2136.810 where: short stacking energy: -897.488 Base-Backbone interact. energy: 0.081 local terms energy: -926.968674 where: bonds (distance) C4'-P energy: -162.895 bonds (distance) P-C4' energy: -162.474 flat angles C4'-P-C4' energy: -197.714 flat angles P-C4'-P energy: -135.216 tors. eta vs tors. theta energy: -268.669 Dist. restrs. and SS energy: 45.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -2874.227671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2874.227671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2919.633828 (E_RNA) where: Base-Base interactions energy: -2044.082 where: short stacking energy: -869.912 Base-Backbone interact. energy: 1.712 local terms energy: -877.264083 where: bonds (distance) C4'-P energy: -145.974 bonds (distance) P-C4' energy: -154.272 flat angles C4'-P-C4' energy: -183.931 flat angles P-C4'-P energy: -127.569 tors. eta vs tors. theta energy: -265.518 Dist. restrs. and SS energy: 45.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -2838.025649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2838.025649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2886.755474 (E_RNA) where: Base-Base interactions energy: -2039.772 where: short stacking energy: -815.785 Base-Backbone interact. energy: -3.437 local terms energy: -843.546618 where: bonds (distance) C4'-P energy: -144.923 bonds (distance) P-C4' energy: -140.304 flat angles C4'-P-C4' energy: -185.856 flat angles P-C4'-P energy: -114.480 tors. eta vs tors. theta energy: -257.984 Dist. restrs. and SS energy: 48.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -2748.935471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2748.935471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2800.138454 (E_RNA) where: Base-Base interactions energy: -1950.679 where: short stacking energy: -810.949 Base-Backbone interact. energy: -2.154 local terms energy: -847.306115 where: bonds (distance) C4'-P energy: -152.674 bonds (distance) P-C4' energy: -126.667 flat angles C4'-P-C4' energy: -179.340 flat angles P-C4'-P energy: -131.049 tors. eta vs tors. theta energy: -257.576 Dist. restrs. and SS energy: 51.203 (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: 5 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -2683.454549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2683.454549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2731.026501 (E_RNA) where: Base-Base interactions energy: -1920.075 where: short stacking energy: -815.539 Base-Backbone interact. energy: 1.078 local terms energy: -812.029627 where: bonds (distance) C4'-P energy: -138.930 bonds (distance) P-C4' energy: -135.856 flat angles C4'-P-C4' energy: -165.811 flat angles P-C4'-P energy: -118.467 tors. eta vs tors. theta energy: -252.966 Dist. restrs. and SS energy: 47.572 (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: 460 Temperature: 1.150000 Total energy: -2485.304609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2485.304609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2532.543129 (E_RNA) where: Base-Base interactions energy: -1765.241 where: short stacking energy: -742.091 Base-Backbone interact. energy: 1.087 local terms energy: -768.389015 where: bonds (distance) C4'-P energy: -128.330 bonds (distance) P-C4' energy: -134.814 flat angles C4'-P-C4' energy: -160.266 flat angles P-C4'-P energy: -117.781 tors. eta vs tors. theta energy: -227.198 Dist. restrs. and SS energy: 47.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -2398.638760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2398.638760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2454.186177 (E_RNA) where: Base-Base interactions energy: -1734.846 where: short stacking energy: -722.949 Base-Backbone interact. energy: -4.077 local terms energy: -715.262881 where: bonds (distance) C4'-P energy: -131.149 bonds (distance) P-C4' energy: -115.738 flat angles C4'-P-C4' energy: -154.387 flat angles P-C4'-P energy: -101.278 tors. eta vs tors. theta energy: -212.712 Dist. restrs. and SS energy: 55.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -2175.429316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.429316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.295743 (E_RNA) where: Base-Base interactions energy: -1543.565 where: short stacking energy: -657.036 Base-Backbone interact. energy: -4.102 local terms energy: -675.628704 where: bonds (distance) C4'-P energy: -151.905 bonds (distance) P-C4' energy: -131.399 flat angles C4'-P-C4' energy: -139.486 flat angles P-C4'-P energy: -74.863 tors. eta vs tors. theta energy: -177.976 Dist. restrs. and SS energy: 47.866 (S_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: 460 Temperature: 1.300000 Total energy: -1956.667352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.667352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.542774 (E_RNA) where: Base-Base interactions energy: -1340.852 where: short stacking energy: -568.514 Base-Backbone interact. energy: -2.125 local terms energy: -673.565270 where: bonds (distance) C4'-P energy: -123.015 bonds (distance) P-C4' energy: -131.439 flat angles C4'-P-C4' energy: -145.765 flat angles P-C4'-P energy: -108.591 tors. eta vs tors. theta energy: -164.755 Dist. restrs. and SS energy: 59.875 (S_DIST_RNA) chem. 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: -1896.126590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.126590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.931424 (E_RNA) where: Base-Base interactions energy: -1275.930 where: short stacking energy: -526.546 Base-Backbone interact. energy: 2.978 local terms energy: -684.978750 where: bonds (distance) C4'-P energy: -145.011 bonds (distance) P-C4' energy: -172.816 flat angles C4'-P-C4' energy: -144.465 flat angles P-C4'-P energy: -84.692 tors. eta vs tors. theta energy: -137.995 Dist. restrs. and SS energy: 61.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -3026.422816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3026.422816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3069.397541 (E_RNA) where: Base-Base interactions energy: -2175.620 where: short stacking energy: -902.966 Base-Backbone interact. energy: -3.470 local terms energy: -890.306769 where: bonds (distance) C4'-P energy: -156.017 bonds (distance) P-C4' energy: -158.427 flat angles C4'-P-C4' energy: -185.026 flat angles P-C4'-P energy: -119.982 tors. eta vs tors. theta energy: -270.855 Dist. restrs. and SS energy: 42.975 (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: 1 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -2881.736726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2881.736726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2928.490319 (E_RNA) where: Base-Base interactions energy: -2052.661 where: short stacking energy: -842.636 Base-Backbone interact. energy: -0.622 local terms energy: -875.207401 where: bonds (distance) C4'-P energy: -132.050 bonds (distance) P-C4' energy: -157.179 flat angles C4'-P-C4' energy: -191.381 flat angles P-C4'-P energy: -141.496 tors. eta vs tors. theta energy: -253.101 Dist. restrs. and SS energy: 46.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -2811.931961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2811.931961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2866.709409 (E_RNA) where: Base-Base interactions energy: -2002.394 where: short stacking energy: -832.530 Base-Backbone interact. energy: -7.254 local terms energy: -857.061773 where: bonds (distance) C4'-P energy: -143.627 bonds (distance) P-C4' energy: -156.731 flat angles C4'-P-C4' energy: -171.828 flat angles P-C4'-P energy: -129.527 tors. eta vs tors. theta energy: -255.349 Dist. restrs. and SS energy: 54.777 (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: 461 Temperature: 1.050000 Total energy: -2757.205618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2757.205618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2808.590063 (E_RNA) where: Base-Base interactions energy: -1960.939 where: short stacking energy: -840.942 Base-Backbone interact. energy: -1.230 local terms energy: -846.421365 where: bonds (distance) C4'-P energy: -131.034 bonds (distance) P-C4' energy: -153.298 flat angles C4'-P-C4' energy: -173.324 flat angles P-C4'-P energy: -119.181 tors. eta vs tors. theta energy: -269.584 Dist. restrs. and SS energy: 51.384 (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: 5 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -2668.017218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2668.017218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2713.320091 (E_RNA) where: Base-Base interactions energy: -1877.030 where: short stacking energy: -815.203 Base-Backbone interact. energy: -4.108 local terms energy: -832.181898 where: bonds (distance) C4'-P energy: -139.963 bonds (distance) P-C4' energy: -145.120 flat angles C4'-P-C4' energy: -167.995 flat angles P-C4'-P energy: -125.974 tors. eta vs tors. theta energy: -253.129 Dist. restrs. and SS energy: 45.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -2556.800561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2556.800561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2609.991098 (E_RNA) where: Base-Base interactions energy: -1849.195 where: short stacking energy: -758.503 Base-Backbone interact. energy: 1.222 local terms energy: -762.018295 where: bonds (distance) C4'-P energy: -132.647 bonds (distance) P-C4' energy: -131.715 flat angles C4'-P-C4' energy: -161.075 flat angles P-C4'-P energy: -101.628 tors. eta vs tors. theta energy: -234.954 Dist. restrs. and SS energy: 53.191 (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: 4 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -2367.077473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2367.077473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2415.438791 (E_RNA) where: Base-Base interactions energy: -1665.250 where: short stacking energy: -701.017 Base-Backbone interact. energy: -4.541 local terms energy: -745.647567 where: bonds (distance) C4'-P energy: -120.319 bonds (distance) P-C4' energy: -153.166 flat angles C4'-P-C4' energy: -160.502 flat angles P-C4'-P energy: -95.863 tors. eta vs tors. theta energy: -215.798 Dist. restrs. and SS energy: 48.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -2203.945704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.945704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.486814 (E_RNA) where: Base-Base interactions energy: -1609.107 where: short stacking energy: -649.808 Base-Backbone interact. energy: -1.676 local terms energy: -644.703729 where: bonds (distance) C4'-P energy: -109.809 bonds (distance) P-C4' energy: -113.095 flat angles C4'-P-C4' energy: -148.081 flat angles P-C4'-P energy: -90.126 tors. eta vs tors. theta energy: -183.594 Dist. restrs. and SS energy: 51.541 (S_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: 461 Temperature: 1.300000 Total energy: -2028.702875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.702875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.445667 (E_RNA) where: Base-Base interactions energy: -1409.393 where: short stacking energy: -616.057 Base-Backbone interact. energy: -1.259 local terms energy: -670.793518 where: bonds (distance) C4'-P energy: -134.615 bonds (distance) P-C4' energy: -126.890 flat angles C4'-P-C4' energy: -148.035 flat angles P-C4'-P energy: -80.547 tors. eta vs tors. theta energy: -180.707 Dist. restrs. and SS energy: 52.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -1843.726010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.726010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.118241 (E_RNA) where: Base-Base interactions energy: -1297.063 where: short stacking energy: -553.589 Base-Backbone interact. energy: -3.077 local terms energy: -621.977408 where: bonds (distance) C4'-P energy: -131.292 bonds (distance) P-C4' energy: -124.034 flat angles C4'-P-C4' energy: -132.062 flat angles P-C4'-P energy: -81.689 tors. eta vs tors. theta energy: -152.899 Dist. restrs. and SS energy: 78.392 (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: 3 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -2997.365415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2997.365415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3046.950069 (E_RNA) where: Base-Base interactions energy: -2131.625 where: short stacking energy: -893.506 Base-Backbone interact. energy: -1.265 local terms energy: -914.059905 where: bonds (distance) C4'-P energy: -151.838 bonds (distance) P-C4' energy: -177.814 flat angles C4'-P-C4' energy: -179.370 flat angles P-C4'-P energy: -129.687 tors. eta vs tors. theta energy: -275.351 Dist. restrs. and SS energy: 49.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -2877.028407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2877.028407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2927.705019 (E_RNA) where: Base-Base interactions energy: -2027.093 where: short stacking energy: -839.456 Base-Backbone interact. energy: -2.825 local terms energy: -897.786533 where: bonds (distance) C4'-P energy: -158.084 bonds (distance) P-C4' energy: -161.316 flat angles C4'-P-C4' energy: -188.556 flat angles P-C4'-P energy: -120.994 tors. eta vs tors. theta energy: -268.836 Dist. restrs. and SS energy: 50.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -2829.143067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2829.143067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2884.224307 (E_RNA) where: Base-Base interactions energy: -2002.293 where: short stacking energy: -829.473 Base-Backbone interact. energy: -6.240 local terms energy: -875.691441 where: bonds (distance) C4'-P energy: -147.454 bonds (distance) P-C4' energy: -167.104 flat angles C4'-P-C4' energy: -174.786 flat angles P-C4'-P energy: -124.245 tors. eta vs tors. theta energy: -262.102 Dist. restrs. and SS energy: 55.081 (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: 7 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -2734.450639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2734.450639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2788.461285 (E_RNA) where: Base-Base interactions energy: -1943.565 where: short stacking energy: -796.409 Base-Backbone interact. energy: -2.147 local terms energy: -842.749418 where: bonds (distance) C4'-P energy: -136.058 bonds (distance) P-C4' energy: -141.234 flat angles C4'-P-C4' energy: -175.759 flat angles P-C4'-P energy: -125.036 tors. eta vs tors. theta energy: -264.663 Dist. restrs. and SS energy: 54.011 (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: 5 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -2711.617772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2711.617772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2756.699142 (E_RNA) where: Base-Base interactions energy: -1938.986 where: short stacking energy: -830.837 Base-Backbone interact. energy: -3.932 local terms energy: -813.781135 where: bonds (distance) C4'-P energy: -143.940 bonds (distance) P-C4' energy: -142.019 flat angles C4'-P-C4' energy: -177.688 flat angles P-C4'-P energy: -99.911 tors. eta vs tors. theta energy: -250.223 Dist. restrs. and SS energy: 45.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -2554.407993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2554.407993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2598.480987 (E_RNA) where: Base-Base interactions energy: -1806.202 where: short stacking energy: -756.119 Base-Backbone interact. energy: 0.318 local terms energy: -792.597468 where: bonds (distance) C4'-P energy: -127.776 bonds (distance) P-C4' energy: -144.872 flat angles C4'-P-C4' energy: -172.999 flat angles P-C4'-P energy: -115.251 tors. eta vs tors. theta energy: -231.698 Dist. restrs. and SS energy: 44.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -2380.926832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2380.926832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2434.515825 (E_RNA) where: Base-Base interactions energy: -1709.914 where: short stacking energy: -691.543 Base-Backbone interact. energy: -2.438 local terms energy: -722.163765 where: bonds (distance) C4'-P energy: -130.757 bonds (distance) P-C4' energy: -133.840 flat angles C4'-P-C4' energy: -150.495 flat angles P-C4'-P energy: -99.648 tors. eta vs tors. theta energy: -207.423 Dist. restrs. and SS energy: 53.589 (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: 2 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -2169.801621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.801621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.726075 (E_RNA) where: Base-Base interactions energy: -1524.931 where: short stacking energy: -603.279 Base-Backbone interact. energy: 0.044 local terms energy: -694.839474 where: bonds (distance) C4'-P energy: -131.670 bonds (distance) P-C4' energy: -123.359 flat angles C4'-P-C4' energy: -158.483 flat angles P-C4'-P energy: -108.886 tors. eta vs tors. theta energy: -172.441 Dist. restrs. and SS energy: 49.924 (S_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: 462 Temperature: 1.300000 Total energy: -1963.366435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.366435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.698344 (E_RNA) where: Base-Base interactions energy: -1364.426 where: short stacking energy: -578.005 Base-Backbone interact. energy: 1.150 local terms energy: -657.422054 where: bonds (distance) C4'-P energy: -119.190 bonds (distance) P-C4' energy: -123.478 flat angles C4'-P-C4' energy: -151.812 flat angles P-C4'-P energy: -102.079 tors. eta vs tors. theta energy: -160.863 Dist. restrs. and SS energy: 57.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -1828.876694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1828.876694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.932527 (E_RNA) where: Base-Base interactions energy: -1299.417 where: short stacking energy: -519.781 Base-Backbone interact. energy: -3.650 local terms energy: -580.865822 where: bonds (distance) C4'-P energy: -107.432 bonds (distance) P-C4' energy: -122.404 flat angles C4'-P-C4' energy: -142.111 flat angles P-C4'-P energy: -76.300 tors. eta vs tors. theta energy: -132.619 Dist. restrs. and SS energy: 55.056 (S_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: 463 Temperature: 0.900000 Total energy: -3006.954586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3006.954586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3050.406187 (E_RNA) where: Base-Base interactions energy: -2141.166 where: short stacking energy: -885.370 Base-Backbone interact. energy: -1.540 local terms energy: -907.699939 where: bonds (distance) C4'-P energy: -161.150 bonds (distance) P-C4' energy: -162.829 flat angles C4'-P-C4' energy: -182.622 flat angles P-C4'-P energy: -132.515 tors. eta vs tors. theta energy: -268.585 Dist. restrs. and SS energy: 43.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -2862.554392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2862.554392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2906.918526 (E_RNA) where: Base-Base interactions energy: -2034.565 where: short stacking energy: -876.935 Base-Backbone interact. energy: -4.982 local terms energy: -867.371809 where: bonds (distance) C4'-P energy: -153.539 bonds (distance) P-C4' energy: -149.817 flat angles C4'-P-C4' energy: -172.389 flat angles P-C4'-P energy: -120.224 tors. eta vs tors. theta energy: -271.403 Dist. restrs. and SS energy: 44.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -2883.687564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2883.687564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2928.483403 (E_RNA) where: Base-Base interactions energy: -2036.927 where: short stacking energy: -850.810 Base-Backbone interact. energy: -3.526 local terms energy: -888.031004 where: bonds (distance) C4'-P energy: -167.488 bonds (distance) P-C4' energy: -162.405 flat angles C4'-P-C4' energy: -168.857 flat angles P-C4'-P energy: -122.139 tors. eta vs tors. theta energy: -267.141 Dist. restrs. and SS energy: 44.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -2777.134436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2777.134436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2827.540201 (E_RNA) where: Base-Base interactions energy: -1974.745 where: short stacking energy: -850.972 Base-Backbone interact. energy: -3.140 local terms energy: -849.654950 where: bonds (distance) C4'-P energy: -141.429 bonds (distance) P-C4' energy: -143.092 flat angles C4'-P-C4' energy: -185.961 flat angles P-C4'-P energy: -105.158 tors. eta vs tors. theta energy: -274.014 Dist. restrs. and SS energy: 50.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -2690.362527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2690.362527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2740.626295 (E_RNA) where: Base-Base interactions energy: -1906.188 where: short stacking energy: -806.046 Base-Backbone interact. energy: -3.110 local terms energy: -831.328634 where: bonds (distance) C4'-P energy: -139.285 bonds (distance) P-C4' energy: -154.493 flat angles C4'-P-C4' energy: -181.841 flat angles P-C4'-P energy: -107.849 tors. eta vs tors. theta energy: -247.861 Dist. restrs. and SS energy: 50.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -2560.519424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2560.519424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2605.444619 (E_RNA) where: Base-Base interactions energy: -1829.749 where: short stacking energy: -768.940 Base-Backbone interact. energy: -2.175 local terms energy: -773.520628 where: bonds (distance) C4'-P energy: -114.771 bonds (distance) P-C4' energy: -137.386 flat angles C4'-P-C4' energy: -167.067 flat angles P-C4'-P energy: -117.186 tors. eta vs tors. theta energy: -237.110 Dist. restrs. and SS energy: 44.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -2395.202058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2395.202058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2446.406170 (E_RNA) where: Base-Base interactions energy: -1668.263 where: short stacking energy: -700.837 Base-Backbone interact. energy: -3.312 local terms energy: -774.831006 where: bonds (distance) C4'-P energy: -132.682 bonds (distance) P-C4' energy: -142.792 flat angles C4'-P-C4' energy: -165.876 flat angles P-C4'-P energy: -118.063 tors. eta vs tors. theta energy: -215.418 Dist. restrs. and SS energy: 51.204 (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: 2 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -2225.221780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.221780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.506043 (E_RNA) where: Base-Base interactions energy: -1565.885 where: short stacking energy: -650.383 Base-Backbone interact. energy: -1.985 local terms energy: -707.636210 where: bonds (distance) C4'-P energy: -127.601 bonds (distance) P-C4' energy: -130.784 flat angles C4'-P-C4' energy: -151.152 flat angles P-C4'-P energy: -100.368 tors. eta vs tors. theta energy: -197.731 Dist. restrs. and SS energy: 50.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -1985.981089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.981089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.753645 (E_RNA) where: Base-Base interactions energy: -1406.291 where: short stacking energy: -579.804 Base-Backbone interact. energy: 3.985 local terms energy: -644.446785 where: bonds (distance) C4'-P energy: -118.084 bonds (distance) P-C4' energy: -127.735 flat angles C4'-P-C4' energy: -149.702 flat angles P-C4'-P energy: -90.062 tors. eta vs tors. theta energy: -158.864 Dist. restrs. and SS energy: 60.773 (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: 10 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -1867.904917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.904917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.111705 (E_RNA) where: Base-Base interactions energy: -1323.117 where: short stacking energy: -536.457 Base-Backbone interact. energy: 0.018 local terms energy: -610.012550 where: bonds (distance) C4'-P energy: -125.251 bonds (distance) P-C4' energy: -131.575 flat angles C4'-P-C4' energy: -127.807 flat angles P-C4'-P energy: -80.978 tors. eta vs tors. theta energy: -144.402 Dist. restrs. and SS energy: 65.207 (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: 464 Temperature: 0.900000 Total energy: -2989.948460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2989.948460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3035.752584 (E_RNA) where: Base-Base interactions energy: -2134.261 where: short stacking energy: -900.684 Base-Backbone interact. energy: -4.844 local terms energy: -896.647731 where: bonds (distance) C4'-P energy: -157.127 bonds (distance) P-C4' energy: -155.430 flat angles C4'-P-C4' energy: -191.337 flat angles P-C4'-P energy: -116.794 tors. eta vs tors. theta energy: -275.960 Dist. restrs. and SS energy: 45.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -2917.344134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2917.344134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2966.313074 (E_RNA) where: Base-Base interactions energy: -2044.313 where: short stacking energy: -853.320 Base-Backbone interact. energy: -3.451 local terms energy: -918.548888 where: bonds (distance) C4'-P energy: -152.753 bonds (distance) P-C4' energy: -171.494 flat angles C4'-P-C4' energy: -187.114 flat angles P-C4'-P energy: -130.880 tors. eta vs tors. theta energy: -276.307 Dist. restrs. and SS energy: 48.969 (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: 464 Temperature: 1.000000 Total energy: -2843.452188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2843.452188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2891.221231 (E_RNA) where: Base-Base interactions energy: -2021.816 where: short stacking energy: -868.338 Base-Backbone interact. energy: -2.709 local terms energy: -866.695864 where: bonds (distance) C4'-P energy: -145.106 bonds (distance) P-C4' energy: -147.527 flat angles C4'-P-C4' energy: -185.590 flat angles P-C4'-P energy: -115.577 tors. eta vs tors. theta energy: -272.896 Dist. restrs. and SS energy: 47.769 (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: 5 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -2767.540583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2767.540583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2814.106015 (E_RNA) where: Base-Base interactions energy: -1945.721 where: short stacking energy: -847.648 Base-Backbone interact. energy: -3.744 local terms energy: -864.641012 where: bonds (distance) C4'-P energy: -128.038 bonds (distance) P-C4' energy: -154.547 flat angles C4'-P-C4' energy: -190.413 flat angles P-C4'-P energy: -130.882 tors. eta vs tors. theta energy: -260.762 Dist. restrs. and SS energy: 46.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -2699.236306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2699.236306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2747.794911 (E_RNA) where: Base-Base interactions energy: -1903.332 where: short stacking energy: -793.640 Base-Backbone interact. energy: -2.375 local terms energy: -842.087724 where: bonds (distance) C4'-P energy: -137.945 bonds (distance) P-C4' energy: -158.424 flat angles C4'-P-C4' energy: -167.524 flat angles P-C4'-P energy: -132.093 tors. eta vs tors. theta energy: -246.102 Dist. restrs. and SS energy: 48.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -2557.505880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2557.505880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2602.991745 (E_RNA) where: Base-Base interactions energy: -1822.987 where: short stacking energy: -750.842 Base-Backbone interact. energy: -3.575 local terms energy: -776.429960 where: bonds (distance) C4'-P energy: -128.814 bonds (distance) P-C4' energy: -132.893 flat angles C4'-P-C4' energy: -174.079 flat angles P-C4'-P energy: -103.476 tors. eta vs tors. theta energy: -237.168 Dist. restrs. and SS energy: 45.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -2399.761902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2399.761902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2444.753314 (E_RNA) where: Base-Base interactions energy: -1686.210 where: short stacking energy: -702.808 Base-Backbone interact. energy: -3.032 local terms energy: -755.511298 where: bonds (distance) C4'-P energy: -127.453 bonds (distance) P-C4' energy: -137.151 flat angles C4'-P-C4' energy: -165.398 flat angles P-C4'-P energy: -112.747 tors. eta vs tors. theta energy: -212.763 Dist. restrs. and SS energy: 44.991 (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: 464 Temperature: 1.250000 Total energy: -2176.046040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.046040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.031250 (E_RNA) where: Base-Base interactions energy: -1553.697 where: short stacking energy: -672.387 Base-Backbone interact. energy: 2.094 local terms energy: -683.428007 where: bonds (distance) C4'-P energy: -123.279 bonds (distance) P-C4' energy: -117.405 flat angles C4'-P-C4' energy: -145.060 flat angles P-C4'-P energy: -96.597 tors. eta vs tors. theta energy: -201.087 Dist. restrs. and SS energy: 58.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -1969.245902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.245902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.347156 (E_RNA) where: Base-Base interactions energy: -1377.954 where: short stacking energy: -570.938 Base-Backbone interact. energy: 0.297 local terms energy: -637.689567 where: bonds (distance) C4'-P energy: -132.882 bonds (distance) P-C4' energy: -94.916 flat angles C4'-P-C4' energy: -135.594 flat angles P-C4'-P energy: -109.671 tors. eta vs tors. theta energy: -164.627 Dist. restrs. and SS energy: 46.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -1862.451536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.451536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.323764 (E_RNA) where: Base-Base interactions energy: -1322.312 where: short stacking energy: -547.157 Base-Backbone interact. energy: 0.421 local terms energy: -596.432069 where: bonds (distance) C4'-P energy: -112.431 bonds (distance) P-C4' energy: -123.135 flat angles C4'-P-C4' energy: -137.225 flat angles P-C4'-P energy: -84.834 tors. eta vs tors. theta energy: -138.807 Dist. restrs. and SS energy: 55.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -2979.933780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2979.933780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3025.981194 (E_RNA) where: Base-Base interactions energy: -2091.186 where: short stacking energy: -863.820 Base-Backbone interact. energy: -2.340 local terms energy: -932.455834 where: bonds (distance) C4'-P energy: -160.045 bonds (distance) P-C4' energy: -157.826 flat angles C4'-P-C4' energy: -199.066 flat angles P-C4'-P energy: -138.069 tors. eta vs tors. theta energy: -277.451 Dist. restrs. and SS energy: 46.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -2897.032013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2897.032013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2948.703444 (E_RNA) where: Base-Base interactions energy: -2031.299 where: short stacking energy: -862.335 Base-Backbone interact. energy: -6.557 local terms energy: -910.847972 where: bonds (distance) C4'-P energy: -135.915 bonds (distance) P-C4' energy: -166.215 flat angles C4'-P-C4' energy: -198.515 flat angles P-C4'-P energy: -131.949 tors. eta vs tors. theta energy: -278.254 Dist. restrs. and SS energy: 51.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -2839.974157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2839.974157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2888.798298 (E_RNA) where: Base-Base interactions energy: -2007.238 where: short stacking energy: -821.950 Base-Backbone interact. energy: -4.471 local terms energy: -877.089093 where: bonds (distance) C4'-P energy: -150.635 bonds (distance) P-C4' energy: -170.048 flat angles C4'-P-C4' energy: -170.739 flat angles P-C4'-P energy: -126.877 tors. eta vs tors. theta energy: -258.790 Dist. restrs. and SS energy: 48.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -2735.898704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2735.898704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2784.440858 (E_RNA) where: Base-Base interactions energy: -1930.383 where: short stacking energy: -804.220 Base-Backbone interact. energy: 1.404 local terms energy: -855.461915 where: bonds (distance) C4'-P energy: -152.166 bonds (distance) P-C4' energy: -148.407 flat angles C4'-P-C4' energy: -175.015 flat angles P-C4'-P energy: -121.916 tors. eta vs tors. theta energy: -257.958 Dist. restrs. and SS energy: 48.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -2671.759406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2671.759406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2729.530312 (E_RNA) where: Base-Base interactions energy: -1914.436 where: short stacking energy: -813.630 Base-Backbone interact. energy: -0.120 local terms energy: -814.973778 where: bonds (distance) C4'-P energy: -136.354 bonds (distance) P-C4' energy: -148.973 flat angles C4'-P-C4' energy: -173.454 flat angles P-C4'-P energy: -100.375 tors. eta vs tors. theta energy: -255.819 Dist. restrs. and SS energy: 57.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -2512.579372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2512.579372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2560.432379 (E_RNA) where: Base-Base interactions energy: -1776.531 where: short stacking energy: -742.302 Base-Backbone interact. energy: -2.145 local terms energy: -781.756584 where: bonds (distance) C4'-P energy: -141.582 bonds (distance) P-C4' energy: -143.599 flat angles C4'-P-C4' energy: -172.988 flat angles P-C4'-P energy: -88.027 tors. eta vs tors. theta energy: -235.560 Dist. restrs. and SS energy: 47.853 (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: 4 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -2424.942696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2424.942696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2479.101729 (E_RNA) where: Base-Base interactions energy: -1714.138 where: short stacking energy: -694.328 Base-Backbone interact. energy: -2.369 local terms energy: -762.595009 where: bonds (distance) C4'-P energy: -121.559 bonds (distance) P-C4' energy: -143.617 flat angles C4'-P-C4' energy: -156.528 flat angles P-C4'-P energy: -113.210 tors. eta vs tors. theta energy: -227.681 Dist. restrs. and SS energy: 54.159 (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: 465 Temperature: 1.250000 Total energy: -2202.313487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.313487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.541384 (E_RNA) where: Base-Base interactions energy: -1585.255 where: short stacking energy: -684.588 Base-Backbone interact. energy: 3.337 local terms energy: -682.622679 where: bonds (distance) C4'-P energy: -121.548 bonds (distance) P-C4' energy: -123.413 flat angles C4'-P-C4' energy: -152.366 flat angles P-C4'-P energy: -92.415 tors. eta vs tors. theta energy: -192.881 Dist. restrs. and SS energy: 62.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -1967.356748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.356748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.991818 (E_RNA) where: Base-Base interactions energy: -1376.001 where: short stacking energy: -589.496 Base-Backbone interact. energy: 0.942 local terms energy: -663.932738 where: bonds (distance) C4'-P energy: -116.998 bonds (distance) P-C4' energy: -139.108 flat angles C4'-P-C4' energy: -156.339 flat angles P-C4'-P energy: -102.912 tors. eta vs tors. theta energy: -148.575 Dist. restrs. and SS energy: 71.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -1811.668023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.668023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.861222 (E_RNA) where: Base-Base interactions energy: -1288.557 where: short stacking energy: -540.131 Base-Backbone interact. energy: -2.965 local terms energy: -581.338963 where: bonds (distance) C4'-P energy: -93.865 bonds (distance) P-C4' energy: -122.254 flat angles C4'-P-C4' energy: -157.658 flat angles P-C4'-P energy: -66.528 tors. eta vs tors. theta energy: -141.034 Dist. restrs. and SS energy: 61.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -2987.380335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2987.380335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3035.878612 (E_RNA) where: Base-Base interactions energy: -2132.697 where: short stacking energy: -885.335 Base-Backbone interact. energy: -2.472 local terms energy: -900.710439 where: bonds (distance) C4'-P energy: -146.213 bonds (distance) P-C4' energy: -155.498 flat angles C4'-P-C4' energy: -195.223 flat angles P-C4'-P energy: -138.264 tors. eta vs tors. theta energy: -265.513 Dist. restrs. and SS energy: 48.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -2883.736569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2883.736569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2933.114689 (E_RNA) where: Base-Base interactions energy: -2019.311 where: short stacking energy: -862.027 Base-Backbone interact. energy: -5.915 local terms energy: -907.888325 where: bonds (distance) C4'-P energy: -160.243 bonds (distance) P-C4' energy: -160.802 flat angles C4'-P-C4' energy: -175.874 flat angles P-C4'-P energy: -136.217 tors. eta vs tors. theta energy: -274.753 Dist. restrs. and SS energy: 49.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -2829.808765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2829.808765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2877.333424 (E_RNA) where: Base-Base interactions energy: -1993.687 where: short stacking energy: -830.921 Base-Backbone interact. energy: -0.404 local terms energy: -883.241954 where: bonds (distance) C4'-P energy: -152.217 bonds (distance) P-C4' energy: -150.382 flat angles C4'-P-C4' energy: -182.175 flat angles P-C4'-P energy: -126.091 tors. eta vs tors. theta energy: -272.378 Dist. restrs. and SS energy: 47.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -2766.423193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2766.423193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2815.780662 (E_RNA) where: Base-Base interactions energy: -1965.431 where: short stacking energy: -824.827 Base-Backbone interact. energy: -1.530 local terms energy: -848.819521 where: bonds (distance) C4'-P energy: -146.468 bonds (distance) P-C4' energy: -130.808 flat angles C4'-P-C4' energy: -179.861 flat angles P-C4'-P energy: -123.377 tors. eta vs tors. theta energy: -268.305 Dist. restrs. and SS energy: 49.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -2698.897192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2698.897192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2747.209736 (E_RNA) where: Base-Base interactions energy: -1900.197 where: short stacking energy: -803.296 Base-Backbone interact. energy: -3.131 local terms energy: -843.881660 where: bonds (distance) C4'-P energy: -149.392 bonds (distance) P-C4' energy: -138.478 flat angles C4'-P-C4' energy: -178.250 flat angles P-C4'-P energy: -119.714 tors. eta vs tors. theta energy: -258.048 Dist. restrs. and SS energy: 48.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -2550.686575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2550.686575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2592.918499 (E_RNA) where: Base-Base interactions energy: -1833.283 where: short stacking energy: -764.070 Base-Backbone interact. energy: -5.438 local terms energy: -754.197610 where: bonds (distance) C4'-P energy: -111.000 bonds (distance) P-C4' energy: -126.438 flat angles C4'-P-C4' energy: -177.150 flat angles P-C4'-P energy: -107.841 tors. eta vs tors. theta energy: -231.769 Dist. restrs. and SS energy: 42.232 (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: 4 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -2405.351373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2405.351373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2452.006797 (E_RNA) where: Base-Base interactions energy: -1692.328 where: short stacking energy: -702.590 Base-Backbone interact. energy: -6.110 local terms energy: -753.568458 where: bonds (distance) C4'-P energy: -145.351 bonds (distance) P-C4' energy: -131.466 flat angles C4'-P-C4' energy: -158.735 flat angles P-C4'-P energy: -108.769 tors. eta vs tors. theta energy: -209.248 Dist. restrs. and SS energy: 46.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -2201.895570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.895570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.493401 (E_RNA) where: Base-Base interactions energy: -1563.694 where: short stacking energy: -662.105 Base-Backbone interact. energy: -1.267 local terms energy: -682.531773 where: bonds (distance) C4'-P energy: -114.145 bonds (distance) P-C4' energy: -134.601 flat angles C4'-P-C4' energy: -144.047 flat angles P-C4'-P energy: -104.275 tors. eta vs tors. theta energy: -185.463 Dist. restrs. and SS energy: 45.598 (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: 9 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -2040.440037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.440037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.495254 (E_RNA) where: Base-Base interactions energy: -1444.789 where: short stacking energy: -614.188 Base-Backbone interact. energy: -2.353 local terms energy: -649.353791 where: bonds (distance) C4'-P energy: -117.193 bonds (distance) P-C4' energy: -128.429 flat angles C4'-P-C4' energy: -137.702 flat angles P-C4'-P energy: -90.791 tors. eta vs tors. theta energy: -175.240 Dist. restrs. and SS energy: 56.055 (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: 10 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -1874.138025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.138025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.743428 (E_RNA) where: Base-Base interactions energy: -1375.245 where: short stacking energy: -565.145 Base-Backbone interact. energy: 1.823 local terms energy: -579.321369 where: bonds (distance) C4'-P energy: -118.378 bonds (distance) P-C4' energy: -102.153 flat angles C4'-P-C4' energy: -156.141 flat angles P-C4'-P energy: -57.942 tors. eta vs tors. theta energy: -144.707 Dist. restrs. and SS energy: 78.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -2985.441999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2985.441999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3030.960476 (E_RNA) where: Base-Base interactions energy: -2122.569 where: short stacking energy: -877.181 Base-Backbone interact. energy: -2.068 local terms energy: -906.323325 where: bonds (distance) C4'-P energy: -165.199 bonds (distance) P-C4' energy: -158.252 flat angles C4'-P-C4' energy: -188.749 flat angles P-C4'-P energy: -134.311 tors. eta vs tors. theta energy: -259.813 Dist. restrs. and SS energy: 45.518 (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: 467 Temperature: 0.950000 Total energy: -2947.220724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2947.220724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2993.340290 (E_RNA) where: Base-Base interactions energy: -2084.443 where: short stacking energy: -905.857 Base-Backbone interact. energy: 1.381 local terms energy: -910.277783 where: bonds (distance) C4'-P energy: -151.993 bonds (distance) P-C4' energy: -157.012 flat angles C4'-P-C4' energy: -191.047 flat angles P-C4'-P energy: -129.116 tors. eta vs tors. theta energy: -281.110 Dist. restrs. and SS energy: 46.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -2805.366935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2805.366935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2853.844118 (E_RNA) where: Base-Base interactions energy: -1992.514 where: short stacking energy: -801.236 Base-Backbone interact. energy: -0.873 local terms energy: -860.456449 where: bonds (distance) C4'-P energy: -152.767 bonds (distance) P-C4' energy: -148.150 flat angles C4'-P-C4' energy: -170.802 flat angles P-C4'-P energy: -132.134 tors. eta vs tors. theta energy: -256.602 Dist. restrs. and SS energy: 48.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -2794.940720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2794.940720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2846.243202 (E_RNA) where: Base-Base interactions energy: -1960.017 where: short stacking energy: -836.750 Base-Backbone interact. energy: 0.248 local terms energy: -886.474118 where: bonds (distance) C4'-P energy: -153.129 bonds (distance) P-C4' energy: -156.084 flat angles C4'-P-C4' energy: -182.205 flat angles P-C4'-P energy: -126.906 tors. eta vs tors. theta energy: -268.151 Dist. restrs. and SS energy: 51.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -2677.583882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2677.583882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2727.881672 (E_RNA) where: Base-Base interactions energy: -1886.334 where: short stacking energy: -811.510 Base-Backbone interact. energy: -4.596 local terms energy: -836.951970 where: bonds (distance) C4'-P energy: -153.874 bonds (distance) P-C4' energy: -150.827 flat angles C4'-P-C4' energy: -178.238 flat angles P-C4'-P energy: -110.364 tors. eta vs tors. theta energy: -243.649 Dist. restrs. and SS energy: 50.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -2517.421082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2517.421082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2568.811016 (E_RNA) where: Base-Base interactions energy: -1820.942 where: short stacking energy: -744.372 Base-Backbone interact. energy: -0.552 local terms energy: -747.316715 where: bonds (distance) C4'-P energy: -135.384 bonds (distance) P-C4' energy: -125.651 flat angles C4'-P-C4' energy: -165.884 flat angles P-C4'-P energy: -104.696 tors. eta vs tors. theta energy: -215.703 Dist. restrs. and SS energy: 51.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -2369.140478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2369.140478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2428.621861 (E_RNA) where: Base-Base interactions energy: -1675.099 where: short stacking energy: -703.871 Base-Backbone interact. energy: -4.029 local terms energy: -749.493573 where: bonds (distance) C4'-P energy: -130.299 bonds (distance) P-C4' energy: -126.081 flat angles C4'-P-C4' energy: -162.320 flat angles P-C4'-P energy: -100.019 tors. eta vs tors. theta energy: -230.775 Dist. restrs. and SS energy: 59.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -2238.104215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.104215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2280.360343 (E_RNA) where: Base-Base interactions energy: -1569.537 where: short stacking energy: -685.281 Base-Backbone interact. energy: -1.523 local terms energy: -709.300572 where: bonds (distance) C4'-P energy: -137.059 bonds (distance) P-C4' energy: -131.690 flat angles C4'-P-C4' energy: -142.964 flat angles P-C4'-P energy: -94.542 tors. eta vs tors. theta energy: -203.045 Dist. restrs. and SS energy: 42.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -2043.098506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.098506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.551658 (E_RNA) where: Base-Base interactions energy: -1430.538 where: short stacking energy: -588.757 Base-Backbone interact. energy: 3.940 local terms energy: -673.953800 where: bonds (distance) C4'-P energy: -121.894 bonds (distance) P-C4' energy: -147.193 flat angles C4'-P-C4' energy: -144.653 flat angles P-C4'-P energy: -86.020 tors. eta vs tors. theta energy: -174.194 Dist. restrs. and SS energy: 57.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -1847.266293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.266293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.176136 (E_RNA) where: Base-Base interactions energy: -1303.510 where: short stacking energy: -517.368 Base-Backbone interact. energy: 1.252 local terms energy: -612.918175 where: bonds (distance) C4'-P energy: -130.429 bonds (distance) P-C4' energy: -137.194 flat angles C4'-P-C4' energy: -124.439 flat angles P-C4'-P energy: -74.572 tors. eta vs tors. theta energy: -146.285 Dist. restrs. and SS energy: 67.910 (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: 3 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -2992.580088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2992.580088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3038.567032 (E_RNA) where: Base-Base interactions energy: -2139.677 where: short stacking energy: -886.020 Base-Backbone interact. energy: -2.283 local terms energy: -896.606583 where: bonds (distance) C4'-P energy: -149.116 bonds (distance) P-C4' energy: -156.659 flat angles C4'-P-C4' energy: -187.600 flat angles P-C4'-P energy: -142.678 tors. eta vs tors. theta energy: -260.554 Dist. restrs. and SS energy: 45.987 (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: 1 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -2906.346834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2906.346834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2955.773904 (E_RNA) where: Base-Base interactions energy: -2027.802 where: short stacking energy: -869.977 Base-Backbone interact. energy: -3.181 local terms energy: -924.790580 where: bonds (distance) C4'-P energy: -165.458 bonds (distance) P-C4' energy: -154.269 flat angles C4'-P-C4' energy: -195.679 flat angles P-C4'-P energy: -122.570 tors. eta vs tors. theta energy: -286.815 Dist. restrs. and SS energy: 49.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -2830.443246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2830.443246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2875.982245 (E_RNA) where: Base-Base interactions energy: -1988.394 where: short stacking energy: -842.182 Base-Backbone interact. energy: 3.782 local terms energy: -891.370464 where: bonds (distance) C4'-P energy: -158.399 bonds (distance) P-C4' energy: -147.970 flat angles C4'-P-C4' energy: -185.158 flat angles P-C4'-P energy: -128.373 tors. eta vs tors. theta energy: -271.470 Dist. restrs. and SS energy: 45.539 (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: 8 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -2779.041691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2779.041691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2828.182563 (E_RNA) where: Base-Base interactions energy: -1970.828 where: short stacking energy: -831.716 Base-Backbone interact. energy: -1.774 local terms energy: -855.579987 where: bonds (distance) C4'-P energy: -152.828 bonds (distance) P-C4' energy: -143.033 flat angles C4'-P-C4' energy: -188.522 flat angles P-C4'-P energy: -121.476 tors. eta vs tors. theta energy: -249.720 Dist. restrs. and SS energy: 49.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -2652.525450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2652.525450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2694.508630 (E_RNA) where: Base-Base interactions energy: -1858.347 where: short stacking energy: -788.373 Base-Backbone interact. energy: -1.944 local terms energy: -834.217548 where: bonds (distance) C4'-P energy: -136.259 bonds (distance) P-C4' energy: -156.956 flat angles C4'-P-C4' energy: -175.509 flat angles P-C4'-P energy: -126.824 tors. eta vs tors. theta energy: -238.669 Dist. restrs. and SS energy: 41.983 (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: 6 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -2480.992933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2480.992933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2524.734678 (E_RNA) where: Base-Base interactions energy: -1774.498 where: short stacking energy: -729.810 Base-Backbone interact. energy: 2.939 local terms energy: -753.175545 where: bonds (distance) C4'-P energy: -129.006 bonds (distance) P-C4' energy: -140.771 flat angles C4'-P-C4' energy: -144.608 flat angles P-C4'-P energy: -107.695 tors. eta vs tors. theta energy: -231.095 Dist. restrs. and SS energy: 43.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -2344.064241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2344.064241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2393.212662 (E_RNA) where: Base-Base interactions energy: -1645.345 where: short stacking energy: -679.668 Base-Backbone interact. energy: -3.244 local terms energy: -744.623833 where: bonds (distance) C4'-P energy: -138.582 bonds (distance) P-C4' energy: -159.267 flat angles C4'-P-C4' energy: -148.830 flat angles P-C4'-P energy: -96.876 tors. eta vs tors. theta energy: -201.068 Dist. restrs. and SS energy: 49.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -2235.761631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.761631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2278.055726 (E_RNA) where: Base-Base interactions energy: -1546.341 where: short stacking energy: -652.751 Base-Backbone interact. energy: -1.828 local terms energy: -729.886390 where: bonds (distance) C4'-P energy: -132.157 bonds (distance) P-C4' energy: -142.603 flat angles C4'-P-C4' energy: -149.885 flat angles P-C4'-P energy: -101.845 tors. eta vs tors. theta energy: -203.396 Dist. restrs. and SS energy: 42.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -2001.591460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.591460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.330012 (E_RNA) where: Base-Base interactions energy: -1393.331 where: short stacking energy: -543.757 Base-Backbone interact. energy: -1.585 local terms energy: -659.414632 where: bonds (distance) C4'-P energy: -132.138 bonds (distance) P-C4' energy: -128.795 flat angles C4'-P-C4' energy: -125.526 flat angles P-C4'-P energy: -100.211 tors. eta vs tors. theta energy: -172.745 Dist. restrs. and SS energy: 52.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -1821.686555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.686555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.952502 (E_RNA) where: Base-Base interactions energy: -1257.717 where: short stacking energy: -536.990 Base-Backbone interact. energy: -3.867 local terms energy: -623.368966 where: bonds (distance) C4'-P energy: -122.667 bonds (distance) P-C4' energy: -129.384 flat angles C4'-P-C4' energy: -143.909 flat angles P-C4'-P energy: -80.017 tors. eta vs tors. theta energy: -147.392 Dist. restrs. and SS energy: 63.266 (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: 3 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -3015.597293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3015.597293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3062.166180 (E_RNA) where: Base-Base interactions energy: -2163.108 where: short stacking energy: -896.031 Base-Backbone interact. energy: -1.777 local terms energy: -897.281170 where: bonds (distance) C4'-P energy: -158.602 bonds (distance) P-C4' energy: -152.954 flat angles C4'-P-C4' energy: -183.159 flat angles P-C4'-P energy: -131.069 tors. eta vs tors. theta energy: -271.497 Dist. restrs. and SS energy: 46.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -2896.438198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2896.438198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2943.338771 (E_RNA) where: Base-Base interactions energy: -2044.627 where: short stacking energy: -861.824 Base-Backbone interact. energy: -1.925 local terms energy: -896.786497 where: bonds (distance) C4'-P energy: -147.330 bonds (distance) P-C4' energy: -164.389 flat angles C4'-P-C4' energy: -190.779 flat angles P-C4'-P energy: -123.520 tors. eta vs tors. theta energy: -270.768 Dist. restrs. and SS energy: 46.901 (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: 5 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -2853.094537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2853.094537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2899.086456 (E_RNA) where: Base-Base interactions energy: -2029.149 where: short stacking energy: -874.140 Base-Backbone interact. energy: -2.404 local terms energy: -867.533923 where: bonds (distance) C4'-P energy: -147.496 bonds (distance) P-C4' energy: -132.852 flat angles C4'-P-C4' energy: -192.149 flat angles P-C4'-P energy: -124.166 tors. eta vs tors. theta energy: -270.870 Dist. restrs. and SS energy: 45.992 (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: 469 Temperature: 1.050000 Total energy: -2748.550549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2748.550549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2793.101885 (E_RNA) where: Base-Base interactions energy: -1933.114 where: short stacking energy: -803.628 Base-Backbone interact. energy: -2.723 local terms energy: -857.264951 where: bonds (distance) C4'-P energy: -156.467 bonds (distance) P-C4' energy: -151.438 flat angles C4'-P-C4' energy: -177.641 flat angles P-C4'-P energy: -114.113 tors. eta vs tors. theta energy: -257.606 Dist. restrs. and SS energy: 44.551 (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: 7 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -2660.064721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2660.064721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2709.507518 (E_RNA) where: Base-Base interactions energy: -1892.782 where: short stacking energy: -793.776 Base-Backbone interact. energy: -2.426 local terms energy: -814.299432 where: bonds (distance) C4'-P energy: -139.774 bonds (distance) P-C4' energy: -141.215 flat angles C4'-P-C4' energy: -168.418 flat angles P-C4'-P energy: -116.705 tors. eta vs tors. theta energy: -248.188 Dist. restrs. and SS energy: 49.443 (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: 6 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -2497.938564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2497.938564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2543.660471 (E_RNA) where: Base-Base interactions energy: -1774.045 where: short stacking energy: -731.804 Base-Backbone interact. energy: 3.260 local terms energy: -772.875724 where: bonds (distance) C4'-P energy: -144.871 bonds (distance) P-C4' energy: -121.428 flat angles C4'-P-C4' energy: -170.206 flat angles P-C4'-P energy: -107.981 tors. eta vs tors. theta energy: -228.389 Dist. restrs. and SS energy: 45.722 (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: 4 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -2363.107034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2363.107034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2415.466366 (E_RNA) where: Base-Base interactions energy: -1664.225 where: short stacking energy: -701.522 Base-Backbone interact. energy: -4.033 local terms energy: -747.208433 where: bonds (distance) C4'-P energy: -139.452 bonds (distance) P-C4' energy: -138.136 flat angles C4'-P-C4' energy: -157.337 flat angles P-C4'-P energy: -103.036 tors. eta vs tors. theta energy: -209.247 Dist. restrs. and SS energy: 52.359 (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: 2 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -2207.687265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.687265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.522521 (E_RNA) where: Base-Base interactions energy: -1538.569 where: short stacking energy: -655.957 Base-Backbone interact. energy: -5.806 local terms energy: -716.146870 where: bonds (distance) C4'-P energy: -127.373 bonds (distance) P-C4' energy: -151.093 flat angles C4'-P-C4' energy: -149.470 flat angles P-C4'-P energy: -103.361 tors. eta vs tors. theta energy: -184.850 Dist. restrs. and SS energy: 52.835 (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: 9 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -1948.126440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.126440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.468778 (E_RNA) where: Base-Base interactions energy: -1360.634 where: short stacking energy: -538.605 Base-Backbone interact. energy: -2.410 local terms energy: -646.424260 where: bonds (distance) C4'-P energy: -122.726 bonds (distance) P-C4' energy: -134.872 flat angles C4'-P-C4' energy: -145.257 flat angles P-C4'-P energy: -91.492 tors. eta vs tors. theta energy: -152.078 Dist. restrs. and SS energy: 61.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -1852.293016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.293016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.646894 (E_RNA) where: Base-Base interactions energy: -1322.169 where: short stacking energy: -541.610 Base-Backbone interact. energy: -1.057 local terms energy: -588.420031 where: bonds (distance) C4'-P energy: -118.024 bonds (distance) P-C4' energy: -104.696 flat angles C4'-P-C4' energy: -132.455 flat angles P-C4'-P energy: -88.584 tors. eta vs tors. theta energy: -144.660 Dist. restrs. and SS energy: 59.354 (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: 3 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -3007.762633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3007.762633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3049.341635 (E_RNA) where: Base-Base interactions energy: -2104.948 where: short stacking energy: -887.295 Base-Backbone interact. energy: -1.711 local terms energy: -942.683255 where: bonds (distance) C4'-P energy: -150.809 bonds (distance) P-C4' energy: -174.323 flat angles C4'-P-C4' energy: -182.474 flat angles P-C4'-P energy: -150.768 tors. eta vs tors. theta energy: -284.311 Dist. restrs. and SS energy: 41.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -2868.853120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2868.853120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2913.004938 (E_RNA) where: Base-Base interactions energy: -2030.657 where: short stacking energy: -870.752 Base-Backbone interact. energy: -3.998 local terms energy: -878.350156 where: bonds (distance) C4'-P energy: -148.647 bonds (distance) P-C4' energy: -163.255 flat angles C4'-P-C4' energy: -181.506 flat angles P-C4'-P energy: -121.163 tors. eta vs tors. theta energy: -263.780 Dist. restrs. and SS energy: 44.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -2852.188965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2852.188965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2896.848139 (E_RNA) where: Base-Base interactions energy: -2025.239 where: short stacking energy: -836.745 Base-Backbone interact. energy: -1.996 local terms energy: -869.613206 where: bonds (distance) C4'-P energy: -146.457 bonds (distance) P-C4' energy: -145.235 flat angles C4'-P-C4' energy: -183.392 flat angles P-C4'-P energy: -129.725 tors. eta vs tors. theta energy: -264.804 Dist. restrs. and SS energy: 44.659 (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: 8 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -2763.306575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2763.306575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2809.946682 (E_RNA) where: Base-Base interactions energy: -1971.939 where: short stacking energy: -844.060 Base-Backbone interact. energy: -0.767 local terms energy: -837.241260 where: bonds (distance) C4'-P energy: -129.175 bonds (distance) P-C4' energy: -153.420 flat angles C4'-P-C4' energy: -174.656 flat angles P-C4'-P energy: -109.789 tors. eta vs tors. theta energy: -270.203 Dist. restrs. and SS energy: 46.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -2641.213152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2641.213152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2683.596001 (E_RNA) where: Base-Base interactions energy: -1881.226 where: short stacking energy: -783.948 Base-Backbone interact. energy: -2.171 local terms energy: -800.199614 where: bonds (distance) C4'-P energy: -127.328 bonds (distance) P-C4' energy: -136.006 flat angles C4'-P-C4' energy: -171.198 flat angles P-C4'-P energy: -118.645 tors. eta vs tors. theta energy: -247.024 Dist. restrs. and SS energy: 42.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -2511.467308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2511.467308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2561.714955 (E_RNA) where: Base-Base interactions energy: -1777.376 where: short stacking energy: -723.455 Base-Backbone interact. energy: -3.477 local terms energy: -780.862167 where: bonds (distance) C4'-P energy: -140.482 bonds (distance) P-C4' energy: -150.537 flat angles C4'-P-C4' energy: -162.335 flat angles P-C4'-P energy: -110.025 tors. eta vs tors. theta energy: -217.483 Dist. restrs. and SS energy: 50.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -2329.803876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.803876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2384.855150 (E_RNA) where: Base-Base interactions energy: -1668.802 where: short stacking energy: -706.990 Base-Backbone interact. energy: 0.214 local terms energy: -716.267082 where: bonds (distance) C4'-P energy: -130.652 bonds (distance) P-C4' energy: -128.299 flat angles C4'-P-C4' energy: -148.161 flat angles P-C4'-P energy: -110.504 tors. eta vs tors. theta energy: -198.651 Dist. restrs. and SS energy: 55.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -2201.657409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.657409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.058409 (E_RNA) where: Base-Base interactions energy: -1590.671 where: short stacking energy: -669.406 Base-Backbone interact. energy: -0.372 local terms energy: -658.014752 where: bonds (distance) C4'-P energy: -138.758 bonds (distance) P-C4' energy: -106.876 flat angles C4'-P-C4' energy: -134.574 flat angles P-C4'-P energy: -80.617 tors. eta vs tors. theta energy: -197.189 Dist. restrs. and SS energy: 47.401 (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: 9 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -1919.019058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.019058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.100073 (E_RNA) where: Base-Base interactions energy: -1354.724 where: short stacking energy: -560.365 Base-Backbone interact. energy: -0.630 local terms energy: -628.746801 where: bonds (distance) C4'-P energy: -108.957 bonds (distance) P-C4' energy: -123.605 flat angles C4'-P-C4' energy: -154.708 flat angles P-C4'-P energy: -89.503 tors. eta vs tors. theta energy: -151.974 Dist. restrs. and SS energy: 65.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -1881.345979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.345979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.930078 (E_RNA) where: Base-Base interactions energy: -1344.075 where: short stacking energy: -546.671 Base-Backbone interact. energy: 0.342 local terms energy: -603.197008 where: bonds (distance) C4'-P energy: -117.972 bonds (distance) P-C4' energy: -109.148 flat angles C4'-P-C4' energy: -135.678 flat angles P-C4'-P energy: -92.997 tors. eta vs tors. theta energy: -147.402 Dist. restrs. and SS energy: 65.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -3033.934806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3033.934806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3079.538236 (E_RNA) where: Base-Base interactions energy: -2131.676 where: short stacking energy: -889.164 Base-Backbone interact. energy: -1.159 local terms energy: -946.703399 where: bonds (distance) C4'-P energy: -156.414 bonds (distance) P-C4' energy: -168.877 flat angles C4'-P-C4' energy: -200.480 flat angles P-C4'-P energy: -142.415 tors. eta vs tors. theta energy: -278.518 Dist. restrs. and SS energy: 45.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -2901.271604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2901.271604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2948.340312 (E_RNA) where: Base-Base interactions energy: -2026.367 where: short stacking energy: -852.486 Base-Backbone interact. energy: -3.685 local terms energy: -918.288816 where: bonds (distance) C4'-P energy: -160.576 bonds (distance) P-C4' energy: -164.012 flat angles C4'-P-C4' energy: -187.933 flat angles P-C4'-P energy: -138.628 tors. eta vs tors. theta energy: -267.139 Dist. restrs. and SS energy: 47.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -2813.626684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2813.626684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2857.316464 (E_RNA) where: Base-Base interactions energy: -1984.788 where: short stacking energy: -842.632 Base-Backbone interact. energy: -7.077 local terms energy: -865.451537 where: bonds (distance) C4'-P energy: -154.444 bonds (distance) P-C4' energy: -146.623 flat angles C4'-P-C4' energy: -184.695 flat angles P-C4'-P energy: -110.906 tors. eta vs tors. theta energy: -268.783 Dist. restrs. and SS energy: 43.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -2727.250536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2727.250536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2771.787167 (E_RNA) where: Base-Base interactions energy: -1934.975 where: short stacking energy: -815.842 Base-Backbone interact. energy: 1.247 local terms energy: -838.059206 where: bonds (distance) C4'-P energy: -138.213 bonds (distance) P-C4' energy: -144.392 flat angles C4'-P-C4' energy: -190.184 flat angles P-C4'-P energy: -113.165 tors. eta vs tors. theta energy: -252.106 Dist. restrs. and SS energy: 44.537 (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: 471 Temperature: 1.100000 Total energy: -2625.621885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2625.621885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2669.032207 (E_RNA) where: Base-Base interactions energy: -1843.126 where: short stacking energy: -771.259 Base-Backbone interact. energy: -2.686 local terms energy: -823.220487 where: bonds (distance) C4'-P energy: -144.377 bonds (distance) P-C4' energy: -154.909 flat angles C4'-P-C4' energy: -172.000 flat angles P-C4'-P energy: -96.780 tors. eta vs tors. theta energy: -255.154 Dist. restrs. and SS energy: 43.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -2531.536145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2531.536145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2584.228362 (E_RNA) where: Base-Base interactions energy: -1828.032 where: short stacking energy: -742.501 Base-Backbone interact. energy: -2.604 local terms energy: -753.592356 where: bonds (distance) C4'-P energy: -124.897 bonds (distance) P-C4' energy: -130.182 flat angles C4'-P-C4' energy: -165.085 flat angles P-C4'-P energy: -113.470 tors. eta vs tors. theta energy: -219.959 Dist. restrs. and SS energy: 52.692 (S_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: 471 Temperature: 1.200000 Total energy: -2380.029531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2380.029531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2434.881279 (E_RNA) where: Base-Base interactions energy: -1704.000 where: short stacking energy: -731.881 Base-Backbone interact. energy: -3.016 local terms energy: -727.864551 where: bonds (distance) C4'-P energy: -135.860 bonds (distance) P-C4' energy: -117.257 flat angles C4'-P-C4' energy: -161.927 flat angles P-C4'-P energy: -84.656 tors. eta vs tors. theta energy: -228.164 Dist. restrs. and SS energy: 54.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -2286.517636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.517636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2335.949894 (E_RNA) where: Base-Base interactions energy: -1627.158 where: short stacking energy: -669.187 Base-Backbone interact. energy: -2.074 local terms energy: -706.717346 where: bonds (distance) C4'-P energy: -115.857 bonds (distance) P-C4' energy: -135.946 flat angles C4'-P-C4' energy: -147.269 flat angles P-C4'-P energy: -95.997 tors. eta vs tors. theta energy: -211.648 Dist. restrs. and SS energy: 49.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -1966.803535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.803535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.787615 (E_RNA) where: Base-Base interactions energy: -1404.556 where: short stacking energy: -572.735 Base-Backbone interact. energy: 0.442 local terms energy: -628.674487 where: bonds (distance) C4'-P energy: -112.334 bonds (distance) P-C4' energy: -126.406 flat angles C4'-P-C4' energy: -126.391 flat angles P-C4'-P energy: -116.084 tors. eta vs tors. theta energy: -147.459 Dist. restrs. and SS energy: 65.984 (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: 10 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -1962.174666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.174666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.169273 (E_RNA) where: Base-Base interactions energy: -1398.678 where: short stacking energy: -574.800 Base-Backbone interact. energy: -2.363 local terms energy: -618.128883 where: bonds (distance) C4'-P energy: -108.469 bonds (distance) P-C4' energy: -147.474 flat angles C4'-P-C4' energy: -133.847 flat angles P-C4'-P energy: -81.299 tors. eta vs tors. theta energy: -147.039 Dist. restrs. and SS energy: 56.995 (S_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: 472 Temperature: 0.900000 Total energy: -3003.294166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3003.294166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3049.026537 (E_RNA) where: Base-Base interactions energy: -2144.907 where: short stacking energy: -864.225 Base-Backbone interact. energy: 2.551 local terms energy: -906.670732 where: bonds (distance) C4'-P energy: -147.229 bonds (distance) P-C4' energy: -165.912 flat angles C4'-P-C4' energy: -183.353 flat angles P-C4'-P energy: -144.371 tors. eta vs tors. theta energy: -265.806 Dist. restrs. and SS energy: 45.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -2878.243229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2878.243229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2924.114248 (E_RNA) where: Base-Base interactions energy: -2018.708 where: short stacking energy: -837.443 Base-Backbone interact. energy: -4.856 local terms energy: -900.550249 where: bonds (distance) C4'-P energy: -162.474 bonds (distance) P-C4' energy: -161.316 flat angles C4'-P-C4' energy: -197.281 flat angles P-C4'-P energy: -122.608 tors. eta vs tors. theta energy: -256.870 Dist. restrs. and SS energy: 45.871 (S_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: 472 Temperature: 1.000000 Total energy: -2811.863511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2811.863511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2860.267258 (E_RNA) where: Base-Base interactions energy: -1997.882 where: short stacking energy: -828.383 Base-Backbone interact. energy: -0.757 local terms energy: -861.628133 where: bonds (distance) C4'-P energy: -140.120 bonds (distance) P-C4' energy: -151.610 flat angles C4'-P-C4' energy: -181.801 flat angles P-C4'-P energy: -130.968 tors. eta vs tors. theta energy: -257.129 Dist. restrs. and SS energy: 48.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -2745.101750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2745.101750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2789.695869 (E_RNA) where: Base-Base interactions energy: -1909.787 where: short stacking energy: -803.996 Base-Backbone interact. energy: -1.526 local terms energy: -878.383412 where: bonds (distance) C4'-P energy: -145.655 bonds (distance) P-C4' energy: -165.253 flat angles C4'-P-C4' energy: -178.788 flat angles P-C4'-P energy: -124.635 tors. eta vs tors. theta energy: -264.053 Dist. restrs. and SS energy: 44.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -2685.054738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2685.054738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2729.027347 (E_RNA) where: Base-Base interactions energy: -1912.966 where: short stacking energy: -813.645 Base-Backbone interact. energy: -3.305 local terms energy: -812.756207 where: bonds (distance) C4'-P energy: -126.248 bonds (distance) P-C4' energy: -132.426 flat angles C4'-P-C4' energy: -173.674 flat angles P-C4'-P energy: -125.136 tors. eta vs tors. theta energy: -255.273 Dist. restrs. and SS energy: 43.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -2528.769128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2528.769128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2585.334685 (E_RNA) where: Base-Base interactions energy: -1796.433 where: short stacking energy: -747.821 Base-Backbone interact. energy: -1.675 local terms energy: -787.227153 where: bonds (distance) C4'-P energy: -134.659 bonds (distance) P-C4' energy: -131.345 flat angles C4'-P-C4' energy: -181.162 flat angles P-C4'-P energy: -105.881 tors. eta vs tors. theta energy: -234.180 Dist. restrs. and SS energy: 56.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -2307.483230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2307.483230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2365.767628 (E_RNA) where: Base-Base interactions energy: -1661.661 where: short stacking energy: -723.256 Base-Backbone interact. energy: -3.238 local terms energy: -700.867969 where: bonds (distance) C4'-P energy: -120.874 bonds (distance) P-C4' energy: -121.009 flat angles C4'-P-C4' energy: -154.320 flat angles P-C4'-P energy: -99.765 tors. eta vs tors. theta energy: -204.899 Dist. restrs. and SS energy: 58.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -2232.675374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.675374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2276.110817 (E_RNA) where: Base-Base interactions energy: -1593.204 where: short stacking energy: -675.251 Base-Backbone interact. energy: -2.337 local terms energy: -680.569382 where: bonds (distance) C4'-P energy: -118.699 bonds (distance) P-C4' energy: -125.578 flat angles C4'-P-C4' energy: -146.954 flat angles P-C4'-P energy: -83.569 tors. eta vs tors. theta energy: -205.769 Dist. restrs. and SS energy: 43.435 (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: 9 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -1988.822036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.822036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.678704 (E_RNA) where: Base-Base interactions energy: -1407.712 where: short stacking energy: -569.003 Base-Backbone interact. energy: 1.483 local terms energy: -634.450550 where: bonds (distance) C4'-P energy: -123.198 bonds (distance) P-C4' energy: -123.436 flat angles C4'-P-C4' energy: -143.728 flat angles P-C4'-P energy: -71.518 tors. eta vs tors. theta energy: -172.571 Dist. restrs. and SS energy: 51.857 (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: 10 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -1876.152223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.152223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.247869 (E_RNA) where: Base-Base interactions energy: -1323.264 where: short stacking energy: -531.205 Base-Backbone interact. energy: -2.645 local terms energy: -612.339227 where: bonds (distance) C4'-P energy: -119.428 bonds (distance) P-C4' energy: -146.365 flat angles C4'-P-C4' energy: -132.739 flat angles P-C4'-P energy: -68.566 tors. eta vs tors. theta energy: -145.241 Dist. restrs. and SS energy: 62.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -2986.726844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2986.726844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3029.692470 (E_RNA) where: Base-Base interactions energy: -2117.847 where: short stacking energy: -887.716 Base-Backbone interact. energy: -3.374 local terms energy: -908.472122 where: bonds (distance) C4'-P energy: -161.127 bonds (distance) P-C4' energy: -160.987 flat angles C4'-P-C4' energy: -191.126 flat angles P-C4'-P energy: -132.761 tors. eta vs tors. theta energy: -262.471 Dist. restrs. and SS energy: 42.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -2878.566101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2878.566101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2925.262106 (E_RNA) where: Base-Base interactions energy: -2049.082 where: short stacking energy: -867.940 Base-Backbone interact. energy: -1.739 local terms energy: -874.441715 where: bonds (distance) C4'-P energy: -136.141 bonds (distance) P-C4' energy: -151.087 flat angles C4'-P-C4' energy: -185.872 flat angles P-C4'-P energy: -138.975 tors. eta vs tors. theta energy: -262.367 Dist. restrs. and SS energy: 46.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -2822.514172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2822.514172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2870.000924 (E_RNA) where: Base-Base interactions energy: -1986.990 where: short stacking energy: -854.931 Base-Backbone interact. energy: -5.648 local terms energy: -877.362548 where: bonds (distance) C4'-P energy: -150.056 bonds (distance) P-C4' energy: -145.401 flat angles C4'-P-C4' energy: -177.425 flat angles P-C4'-P energy: -131.639 tors. eta vs tors. theta energy: -272.841 Dist. restrs. and SS energy: 47.487 (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: 8 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -2759.321139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2759.321139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2810.000366 (E_RNA) where: Base-Base interactions energy: -1956.786 where: short stacking energy: -823.235 Base-Backbone interact. energy: -3.279 local terms energy: -849.935153 where: bonds (distance) C4'-P energy: -155.101 bonds (distance) P-C4' energy: -133.166 flat angles C4'-P-C4' energy: -176.386 flat angles P-C4'-P energy: -129.797 tors. eta vs tors. theta energy: -255.485 Dist. restrs. and SS energy: 50.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -2625.365747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2625.365747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2667.925604 (E_RNA) where: Base-Base interactions energy: -1870.453 where: short stacking energy: -787.254 Base-Backbone interact. energy: -4.092 local terms energy: -793.380277 where: bonds (distance) C4'-P energy: -139.312 bonds (distance) P-C4' energy: -127.995 flat angles C4'-P-C4' energy: -162.003 flat angles P-C4'-P energy: -107.377 tors. eta vs tors. theta energy: -256.693 Dist. restrs. and SS energy: 42.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -2562.587862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2562.587862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2614.099194 (E_RNA) where: Base-Base interactions energy: -1818.404 where: short stacking energy: -786.652 Base-Backbone interact. energy: -5.134 local terms energy: -790.561081 where: bonds (distance) C4'-P energy: -140.800 bonds (distance) P-C4' energy: -135.662 flat angles C4'-P-C4' energy: -150.779 flat angles P-C4'-P energy: -123.252 tors. eta vs tors. theta energy: -240.068 Dist. restrs. and SS energy: 51.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -2369.644884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2369.644884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2420.775668 (E_RNA) where: Base-Base interactions energy: -1697.921 where: short stacking energy: -698.362 Base-Backbone interact. energy: -2.908 local terms energy: -719.946790 where: bonds (distance) C4'-P energy: -147.422 bonds (distance) P-C4' energy: -128.282 flat angles C4'-P-C4' energy: -148.358 flat angles P-C4'-P energy: -79.579 tors. eta vs tors. theta energy: -216.307 Dist. restrs. and SS energy: 51.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -2257.195958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.195958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2317.237392 (E_RNA) where: Base-Base interactions energy: -1576.627 where: short stacking energy: -684.752 Base-Backbone interact. energy: -2.803 local terms energy: -737.807677 where: bonds (distance) C4'-P energy: -147.585 bonds (distance) P-C4' energy: -138.892 flat angles C4'-P-C4' energy: -153.269 flat angles P-C4'-P energy: -93.521 tors. eta vs tors. theta energy: -204.541 Dist. restrs. and SS energy: 60.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -2016.986951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.986951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.558114 (E_RNA) where: Base-Base interactions energy: -1433.096 where: short stacking energy: -611.659 Base-Backbone interact. energy: -0.449 local terms energy: -639.013072 where: bonds (distance) C4'-P energy: -117.251 bonds (distance) P-C4' energy: -131.355 flat angles C4'-P-C4' energy: -145.813 flat angles P-C4'-P energy: -82.612 tors. eta vs tors. theta energy: -161.982 Dist. restrs. and SS energy: 55.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -1914.370443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.370443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.341227 (E_RNA) where: Base-Base interactions energy: -1363.069 where: short stacking energy: -607.336 Base-Backbone interact. energy: -1.800 local terms energy: -595.472753 where: bonds (distance) C4'-P energy: -87.920 bonds (distance) P-C4' energy: -127.412 flat angles C4'-P-C4' energy: -134.981 flat angles P-C4'-P energy: -86.601 tors. eta vs tors. theta energy: -158.559 Dist. restrs. and SS energy: 45.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -2993.343081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2993.343081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3037.411234 (E_RNA) where: Base-Base interactions energy: -2135.308 where: short stacking energy: -903.350 Base-Backbone interact. energy: -4.416 local terms energy: -897.686953 where: bonds (distance) C4'-P energy: -164.014 bonds (distance) P-C4' energy: -154.954 flat angles C4'-P-C4' energy: -185.324 flat angles P-C4'-P energy: -121.233 tors. eta vs tors. theta energy: -272.161 Dist. restrs. and SS energy: 44.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -2904.215164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2904.215164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2950.067677 (E_RNA) where: Base-Base interactions energy: -2039.839 where: short stacking energy: -853.346 Base-Backbone interact. energy: -0.051 local terms energy: -910.178041 where: bonds (distance) C4'-P energy: -160.552 bonds (distance) P-C4' energy: -169.704 flat angles C4'-P-C4' energy: -177.748 flat angles P-C4'-P energy: -132.385 tors. eta vs tors. theta energy: -269.790 Dist. restrs. and SS energy: 45.853 (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: 474 Temperature: 1.000000 Total energy: -2824.076315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2824.076315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2879.205002 (E_RNA) where: Base-Base interactions energy: -2010.170 where: short stacking energy: -862.006 Base-Backbone interact. energy: 0.181 local terms energy: -869.215522 where: bonds (distance) C4'-P energy: -145.731 bonds (distance) P-C4' energy: -152.585 flat angles C4'-P-C4' energy: -183.920 flat angles P-C4'-P energy: -126.300 tors. eta vs tors. theta energy: -260.679 Dist. restrs. and SS energy: 55.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -2800.055148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2800.055148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2850.289175 (E_RNA) where: Base-Base interactions energy: -1993.697 where: short stacking energy: -819.712 Base-Backbone interact. energy: -4.451 local terms energy: -852.141086 where: bonds (distance) C4'-P energy: -144.639 bonds (distance) P-C4' energy: -141.478 flat angles C4'-P-C4' energy: -177.634 flat angles P-C4'-P energy: -130.241 tors. eta vs tors. theta energy: -258.149 Dist. restrs. and SS energy: 50.234 (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: 7 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -2641.989884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2641.989884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2689.393964 (E_RNA) where: Base-Base interactions energy: -1895.951 where: short stacking energy: -790.066 Base-Backbone interact. energy: 0.779 local terms energy: -794.222062 where: bonds (distance) C4'-P energy: -133.757 bonds (distance) P-C4' energy: -144.028 flat angles C4'-P-C4' energy: -164.815 flat angles P-C4'-P energy: -100.983 tors. eta vs tors. theta energy: -250.640 Dist. restrs. and SS energy: 47.404 (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: 6 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -2528.516594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2528.516594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2576.670871 (E_RNA) where: Base-Base interactions energy: -1803.275 where: short stacking energy: -719.654 Base-Backbone interact. energy: -2.573 local terms energy: -770.822905 where: bonds (distance) C4'-P energy: -150.559 bonds (distance) P-C4' energy: -132.128 flat angles C4'-P-C4' energy: -164.047 flat angles P-C4'-P energy: -105.216 tors. eta vs tors. theta energy: -218.872 Dist. restrs. and SS energy: 48.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -2373.040080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2373.040080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2428.079314 (E_RNA) where: Base-Base interactions energy: -1687.641 where: short stacking energy: -692.767 Base-Backbone interact. energy: -0.783 local terms energy: -739.656122 where: bonds (distance) C4'-P energy: -150.121 bonds (distance) P-C4' energy: -112.447 flat angles C4'-P-C4' energy: -162.464 flat angles P-C4'-P energy: -101.849 tors. eta vs tors. theta energy: -212.775 Dist. restrs. and SS energy: 55.039 (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: 2 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -2259.058699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.058699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2303.972578 (E_RNA) where: Base-Base interactions energy: -1592.107 where: short stacking energy: -677.428 Base-Backbone interact. energy: -0.348 local terms energy: -711.517236 where: bonds (distance) C4'-P energy: -131.360 bonds (distance) P-C4' energy: -114.691 flat angles C4'-P-C4' energy: -156.530 flat angles P-C4'-P energy: -100.461 tors. eta vs tors. theta energy: -208.475 Dist. restrs. and SS energy: 44.914 (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: 9 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -2002.801780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.801780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.418680 (E_RNA) where: Base-Base interactions energy: -1397.746 where: short stacking energy: -569.619 Base-Backbone interact. energy: 3.164 local terms energy: -671.836948 where: bonds (distance) C4'-P energy: -147.799 bonds (distance) P-C4' energy: -113.682 flat angles C4'-P-C4' energy: -159.769 flat angles P-C4'-P energy: -91.452 tors. eta vs tors. theta energy: -159.135 Dist. restrs. and SS energy: 63.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -1892.761805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.761805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.210082 (E_RNA) where: Base-Base interactions energy: -1333.586 where: short stacking energy: -541.715 Base-Backbone interact. energy: -3.022 local terms energy: -610.602070 where: bonds (distance) C4'-P energy: -106.952 bonds (distance) P-C4' energy: -113.647 flat angles C4'-P-C4' energy: -146.675 flat angles P-C4'-P energy: -91.430 tors. eta vs tors. theta energy: -151.898 Dist. restrs. and SS energy: 54.448 (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: 3 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -3004.659688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3004.659688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3046.902309 (E_RNA) where: Base-Base interactions energy: -2121.664 where: short stacking energy: -895.904 Base-Backbone interact. energy: -1.434 local terms energy: -923.804338 where: bonds (distance) C4'-P energy: -148.595 bonds (distance) P-C4' energy: -163.780 flat angles C4'-P-C4' energy: -191.107 flat angles P-C4'-P energy: -136.732 tors. eta vs tors. theta energy: -283.590 Dist. restrs. and SS energy: 42.243 (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: 475 Temperature: 0.950000 Total energy: -2876.589963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2876.589963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2916.494160 (E_RNA) where: Base-Base interactions energy: -2016.859 where: short stacking energy: -845.853 Base-Backbone interact. energy: -3.511 local terms energy: -896.124676 where: bonds (distance) C4'-P energy: -145.771 bonds (distance) P-C4' energy: -153.809 flat angles C4'-P-C4' energy: -188.885 flat angles P-C4'-P energy: -137.324 tors. eta vs tors. theta energy: -270.335 Dist. restrs. and SS energy: 39.904 (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: 8 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -2831.319540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2831.319540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2882.119651 (E_RNA) where: Base-Base interactions energy: -2002.422 where: short stacking energy: -856.966 Base-Backbone interact. energy: -1.479 local terms energy: -878.218514 where: bonds (distance) C4'-P energy: -161.768 bonds (distance) P-C4' energy: -161.719 flat angles C4'-P-C4' energy: -171.851 flat angles P-C4'-P energy: -110.006 tors. eta vs tors. theta energy: -272.875 Dist. restrs. and SS energy: 50.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -2756.274587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2756.274587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2807.066323 (E_RNA) where: Base-Base interactions energy: -1964.809 where: short stacking energy: -852.622 Base-Backbone interact. energy: -0.754 local terms energy: -841.503822 where: bonds (distance) C4'-P energy: -138.700 bonds (distance) P-C4' energy: -139.026 flat angles C4'-P-C4' energy: -184.340 flat angles P-C4'-P energy: -120.751 tors. eta vs tors. theta energy: -258.687 Dist. restrs. and SS energy: 50.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -2627.131148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2627.131148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2676.937518 (E_RNA) where: Base-Base interactions energy: -1875.546 where: short stacking energy: -780.568 Base-Backbone interact. energy: -3.380 local terms energy: -798.010798 where: bonds (distance) C4'-P energy: -149.850 bonds (distance) P-C4' energy: -134.678 flat angles C4'-P-C4' energy: -164.328 flat angles P-C4'-P energy: -102.761 tors. eta vs tors. theta energy: -246.394 Dist. restrs. and SS energy: 49.806 (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: 6 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -2482.624633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2482.624633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2525.930055 (E_RNA) where: Base-Base interactions energy: -1783.104 where: short stacking energy: -699.233 Base-Backbone interact. energy: 2.262 local terms energy: -745.088106 where: bonds (distance) C4'-P energy: -119.639 bonds (distance) P-C4' energy: -142.118 flat angles C4'-P-C4' energy: -165.644 flat angles P-C4'-P energy: -99.809 tors. eta vs tors. theta energy: -217.878 Dist. restrs. and SS energy: 43.305 (S_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: 475 Temperature: 1.200000 Total energy: -2368.065372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.065372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2422.231301 (E_RNA) where: Base-Base interactions energy: -1670.832 where: short stacking energy: -682.301 Base-Backbone interact. energy: -1.908 local terms energy: -749.491475 where: bonds (distance) C4'-P energy: -140.993 bonds (distance) P-C4' energy: -136.363 flat angles C4'-P-C4' energy: -157.049 flat angles P-C4'-P energy: -105.470 tors. eta vs tors. theta energy: -209.616 Dist. restrs. and SS energy: 54.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -2347.590681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2347.590681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2397.573734 (E_RNA) where: Base-Base interactions energy: -1687.786 where: short stacking energy: -712.252 Base-Backbone interact. energy: -2.511 local terms energy: -707.276887 where: bonds (distance) C4'-P energy: -118.238 bonds (distance) P-C4' energy: -125.463 flat angles C4'-P-C4' energy: -153.884 flat angles P-C4'-P energy: -99.227 tors. eta vs tors. theta energy: -210.465 Dist. restrs. and SS energy: 49.983 (S_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: 475 Temperature: 1.300000 Total energy: -1993.771770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.771770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.851660 (E_RNA) where: Base-Base interactions energy: -1441.126 where: short stacking energy: -590.465 Base-Backbone interact. energy: -1.048 local terms energy: -615.677524 where: bonds (distance) C4'-P energy: -104.185 bonds (distance) P-C4' energy: -132.575 flat angles C4'-P-C4' energy: -138.573 flat angles P-C4'-P energy: -75.145 tors. eta vs tors. theta energy: -165.199 Dist. restrs. and SS energy: 64.080 (S_DIST_RNA) chem. 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: -1845.581448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.581448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.913494 (E_RNA) where: Base-Base interactions energy: -1300.104 where: short stacking energy: -541.889 Base-Backbone interact. energy: 6.306 local terms energy: -620.114808 where: bonds (distance) C4'-P energy: -107.143 bonds (distance) P-C4' energy: -140.715 flat angles C4'-P-C4' energy: -124.631 flat angles P-C4'-P energy: -90.021 tors. eta vs tors. theta energy: -157.605 Dist. restrs. and SS energy: 68.332 (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: 3 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -2977.803547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2977.803547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3017.619281 (E_RNA) where: Base-Base interactions energy: -2086.174 where: short stacking energy: -862.827 Base-Backbone interact. energy: -1.944 local terms energy: -929.500982 where: bonds (distance) C4'-P energy: -160.888 bonds (distance) P-C4' energy: -162.269 flat angles C4'-P-C4' energy: -190.229 flat angles P-C4'-P energy: -138.409 tors. eta vs tors. theta energy: -277.706 Dist. restrs. and SS energy: 39.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -2877.495684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2877.495684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2922.529487 (E_RNA) where: Base-Base interactions energy: -2041.928 where: short stacking energy: -874.819 Base-Backbone interact. energy: -5.234 local terms energy: -875.367044 where: bonds (distance) C4'-P energy: -131.643 bonds (distance) P-C4' energy: -152.391 flat angles C4'-P-C4' energy: -187.589 flat angles P-C4'-P energy: -129.997 tors. eta vs tors. theta energy: -273.747 Dist. restrs. and SS energy: 45.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -2786.910422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2786.910422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2834.165827 (E_RNA) where: Base-Base interactions energy: -1962.241 where: short stacking energy: -819.870 Base-Backbone interact. energy: -3.731 local terms energy: -868.193151 where: bonds (distance) C4'-P energy: -150.181 bonds (distance) P-C4' energy: -154.345 flat angles C4'-P-C4' energy: -178.955 flat angles P-C4'-P energy: -135.210 tors. eta vs tors. theta energy: -249.503 Dist. restrs. and SS energy: 47.255 (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: 1 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -2748.418806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2748.418806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2794.864686 (E_RNA) where: Base-Base interactions energy: -1951.513 where: short stacking energy: -808.910 Base-Backbone interact. energy: -4.766 local terms energy: -838.586595 where: bonds (distance) C4'-P energy: -141.167 bonds (distance) P-C4' energy: -131.226 flat angles C4'-P-C4' energy: -178.600 flat angles P-C4'-P energy: -122.799 tors. eta vs tors. theta energy: -264.795 Dist. restrs. and SS energy: 46.446 (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: 7 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -2609.757725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2609.757725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2658.792646 (E_RNA) where: Base-Base interactions energy: -1851.991 where: short stacking energy: -790.774 Base-Backbone interact. energy: -0.327 local terms energy: -806.474772 where: bonds (distance) C4'-P energy: -136.376 bonds (distance) P-C4' energy: -152.332 flat angles C4'-P-C4' energy: -154.990 flat angles P-C4'-P energy: -113.779 tors. eta vs tors. theta energy: -248.997 Dist. restrs. and SS energy: 49.035 (S_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: 476 Temperature: 1.150000 Total energy: -2558.429617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2558.429617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2602.614281 (E_RNA) where: Base-Base interactions energy: -1829.816 where: short stacking energy: -758.706 Base-Backbone interact. energy: -4.688 local terms energy: -768.109916 where: bonds (distance) C4'-P energy: -142.002 bonds (distance) P-C4' energy: -146.482 flat angles C4'-P-C4' energy: -158.732 flat angles P-C4'-P energy: -100.038 tors. eta vs tors. theta energy: -220.856 Dist. restrs. and SS energy: 44.185 (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: 4 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -2334.740609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2334.740609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2385.813375 (E_RNA) where: Base-Base interactions energy: -1670.975 where: short stacking energy: -722.090 Base-Backbone interact. energy: -1.240 local terms energy: -713.598716 where: bonds (distance) C4'-P energy: -132.698 bonds (distance) P-C4' energy: -122.951 flat angles C4'-P-C4' energy: -150.202 flat angles P-C4'-P energy: -101.863 tors. eta vs tors. theta energy: -205.885 Dist. restrs. and SS energy: 51.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -2329.149270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.149270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2376.783488 (E_RNA) where: Base-Base interactions energy: -1604.950 where: short stacking energy: -687.075 Base-Backbone interact. energy: -2.465 local terms energy: -769.367520 where: bonds (distance) C4'-P energy: -135.816 bonds (distance) P-C4' energy: -143.552 flat angles C4'-P-C4' energy: -158.884 flat angles P-C4'-P energy: -108.483 tors. eta vs tors. theta energy: -222.633 Dist. restrs. and SS energy: 47.634 (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: 9 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -1986.778900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.778900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.164539 (E_RNA) where: Base-Base interactions energy: -1423.847 where: short stacking energy: -582.201 Base-Backbone interact. energy: 0.171 local terms energy: -607.488546 where: bonds (distance) C4'-P energy: -122.637 bonds (distance) P-C4' energy: -118.408 flat angles C4'-P-C4' energy: -117.057 flat angles P-C4'-P energy: -86.796 tors. eta vs tors. theta energy: -162.590 Dist. restrs. and SS energy: 44.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -1800.764708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.764708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.533802 (E_RNA) where: Base-Base interactions energy: -1284.214 where: short stacking energy: -543.862 Base-Backbone interact. energy: 4.561 local terms energy: -581.880832 where: bonds (distance) C4'-P energy: -102.204 bonds (distance) P-C4' energy: -119.886 flat angles C4'-P-C4' energy: -135.661 flat angles P-C4'-P energy: -79.314 tors. eta vs tors. theta energy: -144.816 Dist. restrs. and SS energy: 60.769 (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: 3 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -3003.199528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3003.199528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3045.793930 (E_RNA) where: Base-Base interactions energy: -2140.519 where: short stacking energy: -901.632 Base-Backbone interact. energy: 0.397 local terms energy: -905.672903 where: bonds (distance) C4'-P energy: -153.834 bonds (distance) P-C4' energy: -161.899 flat angles C4'-P-C4' energy: -197.147 flat angles P-C4'-P energy: -130.097 tors. eta vs tors. theta energy: -262.696 Dist. restrs. and SS energy: 42.594 (S_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: -2880.081353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2880.081353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2928.458658 (E_RNA) where: Base-Base interactions energy: -2016.605 where: short stacking energy: -854.773 Base-Backbone interact. energy: -2.310 local terms energy: -909.543088 where: bonds (distance) C4'-P energy: -153.877 bonds (distance) P-C4' energy: -156.495 flat angles C4'-P-C4' energy: -188.827 flat angles P-C4'-P energy: -138.123 tors. eta vs tors. theta energy: -272.222 Dist. restrs. and SS energy: 48.377 (S_DIST_RNA) chem. 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: -2839.109336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2839.109336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2885.142165 (E_RNA) where: Base-Base interactions energy: -2015.959 where: short stacking energy: -889.552 Base-Backbone interact. energy: 6.357 local terms energy: -875.540769 where: bonds (distance) C4'-P energy: -147.162 bonds (distance) P-C4' energy: -148.966 flat angles C4'-P-C4' energy: -187.071 flat angles P-C4'-P energy: -124.921 tors. eta vs tors. theta energy: -267.421 Dist. restrs. and SS energy: 46.033 (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: 1 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -2789.150958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2789.150958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2838.691243 (E_RNA) where: Base-Base interactions energy: -1983.059 where: short stacking energy: -843.300 Base-Backbone interact. energy: -1.802 local terms energy: -853.830106 where: bonds (distance) C4'-P energy: -151.516 bonds (distance) P-C4' energy: -145.113 flat angles C4'-P-C4' energy: -172.278 flat angles P-C4'-P energy: -128.134 tors. eta vs tors. theta energy: -256.789 Dist. restrs. and SS energy: 49.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -2659.098550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2659.098550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2705.207154 (E_RNA) where: Base-Base interactions energy: -1856.347 where: short stacking energy: -783.294 Base-Backbone interact. energy: -0.916 local terms energy: -847.944630 where: bonds (distance) C4'-P energy: -149.575 bonds (distance) P-C4' energy: -161.659 flat angles C4'-P-C4' energy: -167.222 flat angles P-C4'-P energy: -130.269 tors. eta vs tors. theta energy: -239.220 Dist. restrs. and SS energy: 46.109 (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: 6 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -2519.324795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2519.324795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2567.055988 (E_RNA) where: Base-Base interactions energy: -1813.803 where: short stacking energy: -744.624 Base-Backbone interact. energy: 1.827 local terms energy: -755.080595 where: bonds (distance) C4'-P energy: -123.695 bonds (distance) P-C4' energy: -120.857 flat angles C4'-P-C4' energy: -176.473 flat angles P-C4'-P energy: -107.285 tors. eta vs tors. theta energy: -226.771 Dist. restrs. and SS energy: 47.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -2370.980596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2370.980596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2419.733153 (E_RNA) where: Base-Base interactions energy: -1660.216 where: short stacking energy: -659.359 Base-Backbone interact. energy: -3.499 local terms energy: -756.017742 where: bonds (distance) C4'-P energy: -141.390 bonds (distance) P-C4' energy: -130.710 flat angles C4'-P-C4' energy: -161.388 flat angles P-C4'-P energy: -104.871 tors. eta vs tors. theta energy: -217.659 Dist. restrs. and SS energy: 48.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -2278.634385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.634385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2328.579223 (E_RNA) where: Base-Base interactions energy: -1599.413 where: short stacking energy: -672.700 Base-Backbone interact. energy: -1.209 local terms energy: -727.957117 where: bonds (distance) C4'-P energy: -110.227 bonds (distance) P-C4' energy: -133.135 flat angles C4'-P-C4' energy: -166.133 flat angles P-C4'-P energy: -105.074 tors. eta vs tors. theta energy: -213.388 Dist. restrs. and SS energy: 49.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -1947.755084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.755084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.049878 (E_RNA) where: Base-Base interactions energy: -1351.266 where: short stacking energy: -574.726 Base-Backbone interact. energy: -2.427 local terms energy: -652.356717 where: bonds (distance) C4'-P energy: -139.099 bonds (distance) P-C4' energy: -135.543 flat angles C4'-P-C4' energy: -138.098 flat angles P-C4'-P energy: -67.345 tors. eta vs tors. theta energy: -172.272 Dist. restrs. and SS energy: 58.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -1856.762150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.762150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.072753 (E_RNA) where: Base-Base interactions energy: -1309.197 where: short stacking energy: -548.197 Base-Backbone interact. energy: -4.256 local terms energy: -601.620163 where: bonds (distance) C4'-P energy: -103.289 bonds (distance) P-C4' energy: -129.209 flat angles C4'-P-C4' energy: -127.820 flat angles P-C4'-P energy: -95.444 tors. eta vs tors. theta energy: -145.859 Dist. restrs. and SS energy: 58.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -2987.338144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2987.338144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3031.037735 (E_RNA) where: Base-Base interactions energy: -2130.180 where: short stacking energy: -891.664 Base-Backbone interact. energy: -1.290 local terms energy: -899.568333 where: bonds (distance) C4'-P energy: -153.932 bonds (distance) P-C4' energy: -157.772 flat angles C4'-P-C4' energy: -187.335 flat angles P-C4'-P energy: -129.528 tors. eta vs tors. theta energy: -271.002 Dist. restrs. and SS energy: 43.700 (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: 5 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -2893.600214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2893.600214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2937.294599 (E_RNA) where: Base-Base interactions energy: -2058.069 where: short stacking energy: -881.972 Base-Backbone interact. energy: -4.131 local terms energy: -875.095062 where: bonds (distance) C4'-P energy: -131.281 bonds (distance) P-C4' energy: -163.262 flat angles C4'-P-C4' energy: -178.479 flat angles P-C4'-P energy: -118.944 tors. eta vs tors. theta energy: -283.128 Dist. restrs. and SS energy: 43.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -2868.637032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2868.637032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2925.467555 (E_RNA) where: Base-Base interactions energy: -2038.611 where: short stacking energy: -834.932 Base-Backbone interact. energy: -1.095 local terms energy: -885.761861 where: bonds (distance) C4'-P energy: -166.438 bonds (distance) P-C4' energy: -148.270 flat angles C4'-P-C4' energy: -184.872 flat angles P-C4'-P energy: -128.226 tors. eta vs tors. theta energy: -257.955 Dist. restrs. and SS energy: 56.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -2774.430389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2774.430389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2822.268829 (E_RNA) where: Base-Base interactions energy: -1977.059 where: short stacking energy: -845.215 Base-Backbone interact. energy: -0.517 local terms energy: -844.693231 where: bonds (distance) C4'-P energy: -147.945 bonds (distance) P-C4' energy: -135.736 flat angles C4'-P-C4' energy: -172.007 flat angles P-C4'-P energy: -123.542 tors. eta vs tors. theta energy: -265.463 Dist. restrs. and SS energy: 47.838 (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: 478 Temperature: 1.100000 Total energy: -2636.495102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2636.495102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2685.251017 (E_RNA) where: Base-Base interactions energy: -1896.898 where: short stacking energy: -779.383 Base-Backbone interact. energy: -1.842 local terms energy: -786.510838 where: bonds (distance) C4'-P energy: -138.989 bonds (distance) P-C4' energy: -128.872 flat angles C4'-P-C4' energy: -157.241 flat angles P-C4'-P energy: -111.906 tors. eta vs tors. theta energy: -249.504 Dist. restrs. and SS energy: 48.756 (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: 478 Temperature: 1.150000 Total energy: -2488.841005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2488.841005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2536.356530 (E_RNA) where: Base-Base interactions energy: -1758.792 where: short stacking energy: -724.929 Base-Backbone interact. energy: 6.470 local terms energy: -784.035123 where: bonds (distance) C4'-P energy: -128.707 bonds (distance) P-C4' energy: -135.046 flat angles C4'-P-C4' energy: -171.585 flat angles P-C4'-P energy: -121.957 tors. eta vs tors. theta energy: -226.740 Dist. restrs. and SS energy: 47.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -2325.930213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2325.930213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2376.259462 (E_RNA) where: Base-Base interactions energy: -1635.430 where: short stacking energy: -707.131 Base-Backbone interact. energy: -3.510 local terms energy: -737.320026 where: bonds (distance) C4'-P energy: -128.605 bonds (distance) P-C4' energy: -125.751 flat angles C4'-P-C4' energy: -146.120 flat angles P-C4'-P energy: -122.457 tors. eta vs tors. theta energy: -214.387 Dist. restrs. and SS energy: 50.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -2298.955112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2298.955112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2348.698614 (E_RNA) where: Base-Base interactions energy: -1626.150 where: short stacking energy: -653.038 Base-Backbone interact. energy: -2.050 local terms energy: -720.499007 where: bonds (distance) C4'-P energy: -126.732 bonds (distance) P-C4' energy: -121.004 flat angles C4'-P-C4' energy: -153.757 flat angles P-C4'-P energy: -110.019 tors. eta vs tors. theta energy: -208.987 Dist. restrs. and SS energy: 49.744 (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: 10 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -1907.066220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.066220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.855065 (E_RNA) where: Base-Base interactions energy: -1354.356 where: short stacking energy: -576.999 Base-Backbone interact. energy: -1.941 local terms energy: -620.557486 where: bonds (distance) C4'-P energy: -120.615 bonds (distance) P-C4' energy: -121.309 flat angles C4'-P-C4' energy: -127.800 flat angles P-C4'-P energy: -103.727 tors. eta vs tors. theta energy: -147.105 Dist. restrs. and SS energy: 69.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -1929.772189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.772189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.268100 (E_RNA) where: Base-Base interactions energy: -1360.644 where: short stacking energy: -582.436 Base-Backbone interact. energy: 3.210 local terms energy: -628.834016 where: bonds (distance) C4'-P energy: -118.995 bonds (distance) P-C4' energy: -132.497 flat angles C4'-P-C4' energy: -140.501 flat angles P-C4'-P energy: -73.363 tors. eta vs tors. theta energy: -163.478 Dist. restrs. and SS energy: 56.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -3024.860848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3024.860848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3065.140858 (E_RNA) where: Base-Base interactions energy: -2165.215 where: short stacking energy: -905.728 Base-Backbone interact. energy: 0.040 local terms energy: -899.965475 where: bonds (distance) C4'-P energy: -156.935 bonds (distance) P-C4' energy: -157.352 flat angles C4'-P-C4' energy: -186.194 flat angles P-C4'-P energy: -127.995 tors. eta vs tors. theta energy: -271.490 Dist. restrs. and SS energy: 40.280 (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: 5 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -2893.708920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2893.708920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2942.167831 (E_RNA) where: Base-Base interactions energy: -2038.934 where: short stacking energy: -866.266 Base-Backbone interact. energy: -4.416 local terms energy: -898.817416 where: bonds (distance) C4'-P energy: -156.500 bonds (distance) P-C4' energy: -154.797 flat angles C4'-P-C4' energy: -182.268 flat angles P-C4'-P energy: -136.807 tors. eta vs tors. theta energy: -268.445 Dist. restrs. and SS energy: 48.459 (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: 8 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -2840.114452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2840.114452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2893.026175 (E_RNA) where: Base-Base interactions energy: -2011.402 where: short stacking energy: -840.930 Base-Backbone interact. energy: -2.740 local terms energy: -878.884624 where: bonds (distance) C4'-P energy: -149.267 bonds (distance) P-C4' energy: -144.832 flat angles C4'-P-C4' energy: -188.949 flat angles P-C4'-P energy: -141.887 tors. eta vs tors. theta energy: -253.950 Dist. restrs. and SS energy: 52.912 (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: 1 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -2735.156793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2735.156793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2786.813208 (E_RNA) where: Base-Base interactions energy: -1926.914 where: short stacking energy: -816.100 Base-Backbone interact. energy: 2.906 local terms energy: -862.805600 where: bonds (distance) C4'-P energy: -136.994 bonds (distance) P-C4' energy: -153.679 flat angles C4'-P-C4' energy: -190.446 flat angles P-C4'-P energy: -115.141 tors. eta vs tors. theta energy: -266.547 Dist. restrs. and SS energy: 51.656 (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: 479 Temperature: 1.100000 Total energy: -2637.097926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2637.097926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2678.087060 (E_RNA) where: Base-Base interactions energy: -1872.537 where: short stacking energy: -796.311 Base-Backbone interact. energy: -4.359 local terms energy: -801.190484 where: bonds (distance) C4'-P energy: -148.049 bonds (distance) P-C4' energy: -125.609 flat angles C4'-P-C4' energy: -158.125 flat angles P-C4'-P energy: -127.118 tors. eta vs tors. theta energy: -242.290 Dist. restrs. and SS energy: 40.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -2482.213443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2482.213443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2531.941398 (E_RNA) where: Base-Base interactions energy: -1756.341 where: short stacking energy: -719.069 Base-Backbone interact. energy: -3.554 local terms energy: -772.047022 where: bonds (distance) C4'-P energy: -139.898 bonds (distance) P-C4' energy: -142.003 flat angles C4'-P-C4' energy: -166.530 flat angles P-C4'-P energy: -100.466 tors. eta vs tors. theta energy: -223.150 Dist. restrs. and SS energy: 49.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -2297.656602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.656602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2346.185888 (E_RNA) where: Base-Base interactions energy: -1612.756 where: short stacking energy: -726.561 Base-Backbone interact. energy: 6.282 local terms energy: -739.711687 where: bonds (distance) C4'-P energy: -127.659 bonds (distance) P-C4' energy: -140.886 flat angles C4'-P-C4' energy: -161.410 flat angles P-C4'-P energy: -87.923 tors. eta vs tors. theta energy: -221.834 Dist. restrs. and SS energy: 48.529 (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: 4 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -2294.470370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.470370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2350.257967 (E_RNA) where: Base-Base interactions energy: -1624.718 where: short stacking energy: -681.153 Base-Backbone interact. energy: -1.747 local terms energy: -723.792529 where: bonds (distance) C4'-P energy: -120.465 bonds (distance) P-C4' energy: -136.515 flat angles C4'-P-C4' energy: -147.907 flat angles P-C4'-P energy: -112.459 tors. eta vs tors. theta energy: -206.447 Dist. restrs. and SS energy: 55.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -1968.194072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.194072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.454725 (E_RNA) where: Base-Base interactions energy: -1366.334 where: short stacking energy: -587.685 Base-Backbone interact. energy: -4.247 local terms energy: -651.873286 where: bonds (distance) C4'-P energy: -120.763 bonds (distance) P-C4' energy: -141.560 flat angles C4'-P-C4' energy: -137.865 flat angles P-C4'-P energy: -88.176 tors. eta vs tors. theta energy: -163.508 Dist. restrs. and SS energy: 54.261 (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: 9 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -1833.276504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.276504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.297996 (E_RNA) where: Base-Base interactions energy: -1307.063 where: short stacking energy: -543.348 Base-Backbone interact. energy: -2.590 local terms energy: -574.645220 where: bonds (distance) C4'-P energy: -95.448 bonds (distance) P-C4' energy: -127.317 flat angles C4'-P-C4' energy: -116.907 flat angles P-C4'-P energy: -64.991 tors. eta vs tors. theta energy: -169.983 Dist. restrs. and SS energy: 51.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -2961.553957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2961.553957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3012.463422 (E_RNA) where: Base-Base interactions energy: -2097.682 where: short stacking energy: -863.414 Base-Backbone interact. energy: -2.049 local terms energy: -912.731843 where: bonds (distance) C4'-P energy: -159.959 bonds (distance) P-C4' energy: -159.417 flat angles C4'-P-C4' energy: -193.152 flat angles P-C4'-P energy: -135.118 tors. eta vs tors. theta energy: -265.086 Dist. restrs. and SS energy: 50.909 (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: 3 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -2945.312472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2945.312472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2990.574679 (E_RNA) where: Base-Base interactions energy: -2123.000 where: short stacking energy: -875.789 Base-Backbone interact. energy: -5.013 local terms energy: -862.562297 where: bonds (distance) C4'-P energy: -144.538 bonds (distance) P-C4' energy: -155.176 flat angles C4'-P-C4' energy: -185.056 flat angles P-C4'-P energy: -112.751 tors. eta vs tors. theta energy: -265.041 Dist. restrs. and SS energy: 45.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -2819.071382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2819.071382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2865.637087 (E_RNA) where: Base-Base interactions energy: -2037.222 where: short stacking energy: -833.673 Base-Backbone interact. energy: -2.900 local terms energy: -825.515499 where: bonds (distance) C4'-P energy: -146.491 bonds (distance) P-C4' energy: -151.020 flat angles C4'-P-C4' energy: -178.502 flat angles P-C4'-P energy: -94.542 tors. eta vs tors. theta energy: -254.961 Dist. restrs. and SS energy: 46.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -2803.895222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2803.895222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2851.512231 (E_RNA) where: Base-Base interactions energy: -1980.927 where: short stacking energy: -847.924 Base-Backbone interact. energy: 2.221 local terms energy: -872.806345 where: bonds (distance) C4'-P energy: -131.345 bonds (distance) P-C4' energy: -159.116 flat angles C4'-P-C4' energy: -190.118 flat angles P-C4'-P energy: -123.079 tors. eta vs tors. theta energy: -269.149 Dist. restrs. and SS energy: 47.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -2669.895418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2669.895418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2716.730335 (E_RNA) where: Base-Base interactions energy: -1902.264 where: short stacking energy: -789.767 Base-Backbone interact. energy: -3.544 local terms energy: -810.922695 where: bonds (distance) C4'-P energy: -136.159 bonds (distance) P-C4' energy: -160.679 flat angles C4'-P-C4' energy: -158.256 flat angles P-C4'-P energy: -99.857 tors. eta vs tors. theta energy: -255.971 Dist. restrs. and SS energy: 46.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -2465.292820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2465.292820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2512.907406 (E_RNA) where: Base-Base interactions energy: -1731.787 where: short stacking energy: -702.016 Base-Backbone interact. energy: -1.248 local terms energy: -779.871841 where: bonds (distance) C4'-P energy: -130.658 bonds (distance) P-C4' energy: -151.117 flat angles C4'-P-C4' energy: -167.055 flat angles P-C4'-P energy: -112.492 tors. eta vs tors. theta energy: -218.550 Dist. restrs. and SS energy: 47.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -2373.607573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2373.607573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2419.955744 (E_RNA) where: Base-Base interactions energy: -1671.382 where: short stacking energy: -694.398 Base-Backbone interact. energy: -3.719 local terms energy: -744.854810 where: bonds (distance) C4'-P energy: -137.105 bonds (distance) P-C4' energy: -133.898 flat angles C4'-P-C4' energy: -153.344 flat angles P-C4'-P energy: -106.750 tors. eta vs tors. theta energy: -213.757 Dist. restrs. and SS energy: 46.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -2228.457728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.457728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2283.628944 (E_RNA) where: Base-Base interactions energy: -1572.061 where: short stacking energy: -661.963 Base-Backbone interact. energy: -0.912 local terms energy: -710.655594 where: bonds (distance) C4'-P energy: -122.623 bonds (distance) P-C4' energy: -141.884 flat angles C4'-P-C4' energy: -149.935 flat angles P-C4'-P energy: -96.958 tors. eta vs tors. theta energy: -199.256 Dist. restrs. and SS energy: 55.171 (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: 10 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -1884.715854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.715854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.680607 (E_RNA) where: Base-Base interactions energy: -1338.730 where: short stacking energy: -573.832 Base-Backbone interact. energy: 1.552 local terms energy: -611.502284 where: bonds (distance) C4'-P energy: -125.919 bonds (distance) P-C4' energy: -120.898 flat angles C4'-P-C4' energy: -127.865 flat angles P-C4'-P energy: -72.743 tors. eta vs tors. theta energy: -164.077 Dist. restrs. and SS energy: 63.965 (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: 9 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -1830.957203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.957203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.460790 (E_RNA) where: Base-Base interactions energy: -1319.899 where: short stacking energy: -541.974 Base-Backbone interact. energy: 6.017 local terms energy: -574.578341 where: bonds (distance) C4'-P energy: -113.014 bonds (distance) P-C4' energy: -122.369 flat angles C4'-P-C4' energy: -128.431 flat angles P-C4'-P energy: -70.438 tors. eta vs tors. theta energy: -140.327 Dist. restrs. and SS energy: 57.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -2970.847013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2970.847013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3020.167600 (E_RNA) where: Base-Base interactions energy: -2107.593 where: short stacking energy: -879.686 Base-Backbone interact. energy: -2.129 local terms energy: -910.445479 where: bonds (distance) C4'-P energy: -152.684 bonds (distance) P-C4' energy: -170.434 flat angles C4'-P-C4' energy: -184.702 flat angles P-C4'-P energy: -127.121 tors. eta vs tors. theta energy: -275.505 Dist. restrs. and SS energy: 49.321 (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: 3 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -2920.994295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2920.994295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2965.897185 (E_RNA) where: Base-Base interactions energy: -2082.498 where: short stacking energy: -859.243 Base-Backbone interact. energy: -1.661 local terms energy: -881.737733 where: bonds (distance) C4'-P energy: -148.754 bonds (distance) P-C4' energy: -161.016 flat angles C4'-P-C4' energy: -191.446 flat angles P-C4'-P energy: -123.526 tors. eta vs tors. theta energy: -256.997 Dist. restrs. and SS energy: 44.903 (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: 8 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -2821.673375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2821.673375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2871.025815 (E_RNA) where: Base-Base interactions energy: -2009.158 where: short stacking energy: -838.453 Base-Backbone interact. energy: -3.298 local terms energy: -858.570361 where: bonds (distance) C4'-P energy: -149.272 bonds (distance) P-C4' energy: -134.421 flat angles C4'-P-C4' energy: -189.646 flat angles P-C4'-P energy: -122.402 tors. eta vs tors. theta energy: -262.830 Dist. restrs. and SS energy: 49.352 (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: 1 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -2777.791486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2777.791486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2827.608202 (E_RNA) where: Base-Base interactions energy: -1967.071 where: short stacking energy: -841.054 Base-Backbone interact. energy: -2.482 local terms energy: -858.055186 where: bonds (distance) C4'-P energy: -147.315 bonds (distance) P-C4' energy: -147.985 flat angles C4'-P-C4' energy: -177.147 flat angles P-C4'-P energy: -119.882 tors. eta vs tors. theta energy: -265.726 Dist. restrs. and SS energy: 49.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -2669.354608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2669.354608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2717.479704 (E_RNA) where: Base-Base interactions energy: -1902.037 where: short stacking energy: -787.884 Base-Backbone interact. energy: -2.943 local terms energy: -812.499330 where: bonds (distance) C4'-P energy: -152.848 bonds (distance) P-C4' energy: -132.269 flat angles C4'-P-C4' energy: -166.617 flat angles P-C4'-P energy: -112.608 tors. eta vs tors. theta energy: -248.157 Dist. restrs. and SS energy: 48.125 (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: 6 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -2477.091109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2477.091109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2530.555713 (E_RNA) where: Base-Base interactions energy: -1756.095 where: short stacking energy: -744.532 Base-Backbone interact. energy: -4.522 local terms energy: -769.939459 where: bonds (distance) C4'-P energy: -123.124 bonds (distance) P-C4' energy: -142.752 flat angles C4'-P-C4' energy: -160.114 flat angles P-C4'-P energy: -124.044 tors. eta vs tors. theta energy: -219.905 Dist. restrs. and SS energy: 53.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -2320.291848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.291848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2374.790992 (E_RNA) where: Base-Base interactions energy: -1676.512 where: short stacking energy: -679.618 Base-Backbone interact. energy: -2.080 local terms energy: -696.199435 where: bonds (distance) C4'-P energy: -116.062 bonds (distance) P-C4' energy: -124.158 flat angles C4'-P-C4' energy: -162.893 flat angles P-C4'-P energy: -81.595 tors. eta vs tors. theta energy: -211.491 Dist. restrs. and SS energy: 54.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -2256.724201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.724201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2311.570441 (E_RNA) where: Base-Base interactions energy: -1591.964 where: short stacking energy: -682.488 Base-Backbone interact. energy: -5.152 local terms energy: -714.453809 where: bonds (distance) C4'-P energy: -138.847 bonds (distance) P-C4' energy: -116.178 flat angles C4'-P-C4' energy: -152.567 flat angles P-C4'-P energy: -107.542 tors. eta vs tors. theta energy: -199.319 Dist. restrs. and SS energy: 54.846 (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: 481 Temperature: 1.300000 Total energy: -1918.685728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.685728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.843838 (E_RNA) where: Base-Base interactions energy: -1340.695 where: short stacking energy: -558.203 Base-Backbone interact. energy: -4.410 local terms energy: -628.738518 where: bonds (distance) C4'-P energy: -116.490 bonds (distance) P-C4' energy: -114.145 flat angles C4'-P-C4' energy: -152.726 flat angles P-C4'-P energy: -83.109 tors. eta vs tors. theta energy: -162.270 Dist. restrs. and SS energy: 55.158 (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: 9 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -1891.012940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.012940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.703344 (E_RNA) where: Base-Base interactions energy: -1361.424 where: short stacking energy: -535.929 Base-Backbone interact. energy: -1.272 local terms energy: -589.006399 where: bonds (distance) C4'-P energy: -100.730 bonds (distance) P-C4' energy: -129.166 flat angles C4'-P-C4' energy: -139.425 flat angles P-C4'-P energy: -68.838 tors. eta vs tors. theta energy: -150.847 Dist. restrs. and SS energy: 60.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -2984.990192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2984.990192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3033.403682 (E_RNA) where: Base-Base interactions energy: -2081.080 where: short stacking energy: -896.278 Base-Backbone interact. energy: -1.032 local terms energy: -951.291853 where: bonds (distance) C4'-P energy: -165.383 bonds (distance) P-C4' energy: -163.297 flat angles C4'-P-C4' energy: -196.900 flat angles P-C4'-P energy: -144.396 tors. eta vs tors. theta energy: -281.317 Dist. restrs. and SS energy: 48.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -2931.250002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2931.250002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2972.417470 (E_RNA) where: Base-Base interactions energy: -2098.467 where: short stacking energy: -888.266 Base-Backbone interact. energy: -2.716 local terms energy: -871.234391 where: bonds (distance) C4'-P energy: -156.876 bonds (distance) P-C4' energy: -146.159 flat angles C4'-P-C4' energy: -178.945 flat angles P-C4'-P energy: -118.903 tors. eta vs tors. theta energy: -270.351 Dist. restrs. and SS energy: 41.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -2836.915274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2836.915274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2887.760899 (E_RNA) where: Base-Base interactions energy: -2046.571 where: short stacking energy: -841.600 Base-Backbone interact. energy: -3.425 local terms energy: -837.765741 where: bonds (distance) C4'-P energy: -123.344 bonds (distance) P-C4' energy: -143.299 flat angles C4'-P-C4' energy: -187.654 flat angles P-C4'-P energy: -122.687 tors. eta vs tors. theta energy: -260.781 Dist. restrs. and SS energy: 50.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -2754.246653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2754.246653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2803.192574 (E_RNA) where: Base-Base interactions energy: -1951.491 where: short stacking energy: -825.997 Base-Backbone interact. energy: -2.820 local terms energy: -848.882071 where: bonds (distance) C4'-P energy: -145.230 bonds (distance) P-C4' energy: -147.061 flat angles C4'-P-C4' energy: -166.643 flat angles P-C4'-P energy: -124.026 tors. eta vs tors. theta energy: -265.921 Dist. restrs. and SS energy: 48.946 (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: 7 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -2632.212217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2632.212217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2679.338287 (E_RNA) where: Base-Base interactions energy: -1875.350 where: short stacking energy: -771.031 Base-Backbone interact. energy: -0.548 local terms energy: -803.440504 where: bonds (distance) C4'-P energy: -122.926 bonds (distance) P-C4' energy: -154.774 flat angles C4'-P-C4' energy: -165.922 flat angles P-C4'-P energy: -117.222 tors. eta vs tors. theta energy: -242.596 Dist. restrs. and SS energy: 47.126 (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: 6 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -2485.517385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2485.517385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2531.326045 (E_RNA) where: Base-Base interactions energy: -1780.343 where: short stacking energy: -728.778 Base-Backbone interact. energy: -1.809 local terms energy: -749.173634 where: bonds (distance) C4'-P energy: -140.495 bonds (distance) P-C4' energy: -125.999 flat angles C4'-P-C4' energy: -156.757 flat angles P-C4'-P energy: -101.955 tors. eta vs tors. theta energy: -223.968 Dist. restrs. and SS energy: 45.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -2337.680521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2337.680521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2386.700726 (E_RNA) where: Base-Base interactions energy: -1649.996 where: short stacking energy: -692.166 Base-Backbone interact. energy: -1.037 local terms energy: -735.667095 where: bonds (distance) C4'-P energy: -129.420 bonds (distance) P-C4' energy: -147.850 flat angles C4'-P-C4' energy: -155.082 flat angles P-C4'-P energy: -107.845 tors. eta vs tors. theta energy: -195.470 Dist. restrs. and SS energy: 49.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -2262.141782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.141782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.415301 (E_RNA) where: Base-Base interactions energy: -1592.351 where: short stacking energy: -679.839 Base-Backbone interact. energy: -1.052 local terms energy: -719.012253 where: bonds (distance) C4'-P energy: -124.783 bonds (distance) P-C4' energy: -140.841 flat angles C4'-P-C4' energy: -159.010 flat angles P-C4'-P energy: -89.466 tors. eta vs tors. theta energy: -204.912 Dist. restrs. and SS energy: 50.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -1964.153754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.153754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.982897 (E_RNA) where: Base-Base interactions energy: -1390.186 where: short stacking energy: -579.109 Base-Backbone interact. energy: -2.593 local terms energy: -624.204103 where: bonds (distance) C4'-P energy: -93.807 bonds (distance) P-C4' energy: -132.313 flat angles C4'-P-C4' energy: -146.578 flat angles P-C4'-P energy: -77.771 tors. eta vs tors. theta energy: -173.736 Dist. restrs. and SS energy: 52.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -1887.106544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.106544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.438108 (E_RNA) where: Base-Base interactions energy: -1289.672 where: short stacking energy: -532.161 Base-Backbone interact. energy: -3.292 local terms energy: -652.474074 where: bonds (distance) C4'-P energy: -143.982 bonds (distance) P-C4' energy: -122.292 flat angles C4'-P-C4' energy: -152.489 flat angles P-C4'-P energy: -83.171 tors. eta vs tors. theta energy: -150.541 Dist. restrs. and SS energy: 58.332 (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: 5 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -2983.604682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2983.604682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3026.000104 (E_RNA) where: Base-Base interactions energy: -2076.856 where: short stacking energy: -899.953 Base-Backbone interact. energy: -2.021 local terms energy: -947.122345 where: bonds (distance) C4'-P energy: -156.892 bonds (distance) P-C4' energy: -178.686 flat angles C4'-P-C4' energy: -188.379 flat angles P-C4'-P energy: -146.269 tors. eta vs tors. theta energy: -276.896 Dist. restrs. and SS energy: 42.395 (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: 3 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -2949.816150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2949.816150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2991.239153 (E_RNA) where: Base-Base interactions energy: -2117.301 where: short stacking energy: -858.890 Base-Backbone interact. energy: -2.855 local terms energy: -871.083068 where: bonds (distance) C4'-P energy: -149.792 bonds (distance) P-C4' energy: -154.178 flat angles C4'-P-C4' energy: -176.894 flat angles P-C4'-P energy: -123.026 tors. eta vs tors. theta energy: -267.193 Dist. restrs. and SS energy: 41.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -2831.418779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2831.418779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2885.654277 (E_RNA) where: Base-Base interactions energy: -2030.280 where: short stacking energy: -857.506 Base-Backbone interact. energy: -2.655 local terms energy: -852.719586 where: bonds (distance) C4'-P energy: -147.023 bonds (distance) P-C4' energy: -147.458 flat angles C4'-P-C4' energy: -189.450 flat angles P-C4'-P energy: -119.762 tors. eta vs tors. theta energy: -249.028 Dist. restrs. and SS energy: 54.235 (S_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: 483 Temperature: 1.050000 Total energy: -2752.614669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2752.614669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2802.954402 (E_RNA) where: Base-Base interactions energy: -1950.005 where: short stacking energy: -814.254 Base-Backbone interact. energy: -4.496 local terms energy: -848.453458 where: bonds (distance) C4'-P energy: -149.063 bonds (distance) P-C4' energy: -139.250 flat angles C4'-P-C4' energy: -184.901 flat angles P-C4'-P energy: -110.811 tors. eta vs tors. theta energy: -264.429 Dist. restrs. and SS energy: 50.340 (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: 7 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -2636.573860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2636.573860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2684.814612 (E_RNA) where: Base-Base interactions energy: -1884.761 where: short stacking energy: -794.493 Base-Backbone interact. energy: -1.981 local terms energy: -798.072473 where: bonds (distance) C4'-P energy: -140.608 bonds (distance) P-C4' energy: -132.187 flat angles C4'-P-C4' energy: -164.427 flat angles P-C4'-P energy: -116.958 tors. eta vs tors. theta energy: -243.893 Dist. restrs. and SS energy: 48.241 (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: 6 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -2496.486929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2496.486929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2538.459930 (E_RNA) where: Base-Base interactions energy: -1749.372 where: short stacking energy: -702.595 Base-Backbone interact. energy: -0.613 local terms energy: -788.475191 where: bonds (distance) C4'-P energy: -149.452 bonds (distance) P-C4' energy: -140.572 flat angles C4'-P-C4' energy: -167.717 flat angles P-C4'-P energy: -112.106 tors. eta vs tors. theta energy: -218.627 Dist. restrs. and SS energy: 41.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -2336.207936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2336.207936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2384.449893 (E_RNA) where: Base-Base interactions energy: -1645.266 where: short stacking energy: -684.516 Base-Backbone interact. energy: -2.491 local terms energy: -736.693048 where: bonds (distance) C4'-P energy: -119.058 bonds (distance) P-C4' energy: -147.592 flat angles C4'-P-C4' energy: -162.256 flat angles P-C4'-P energy: -95.451 tors. eta vs tors. theta energy: -212.337 Dist. restrs. and SS energy: 48.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -2179.963618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.963618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.041591 (E_RNA) where: Base-Base interactions energy: -1530.867 where: short stacking energy: -671.975 Base-Backbone interact. energy: 5.873 local terms energy: -702.047306 where: bonds (distance) C4'-P energy: -121.839 bonds (distance) P-C4' energy: -129.847 flat angles C4'-P-C4' energy: -141.970 flat angles P-C4'-P energy: -92.929 tors. eta vs tors. theta energy: -215.462 Dist. restrs. and SS energy: 47.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -2006.638067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.638067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.354235 (E_RNA) where: Base-Base interactions energy: -1431.759 where: short stacking energy: -608.050 Base-Backbone interact. energy: -2.056 local terms energy: -626.539065 where: bonds (distance) C4'-P energy: -106.641 bonds (distance) P-C4' energy: -140.058 flat angles C4'-P-C4' energy: -138.513 flat angles P-C4'-P energy: -79.394 tors. eta vs tors. theta energy: -161.933 Dist. restrs. and SS energy: 53.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -1914.322575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.322575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.043067 (E_RNA) where: Base-Base interactions energy: -1363.456 where: short stacking energy: -577.709 Base-Backbone interact. energy: -0.707 local terms energy: -613.880188 where: bonds (distance) C4'-P energy: -125.049 bonds (distance) P-C4' energy: -124.049 flat angles C4'-P-C4' energy: -145.469 flat angles P-C4'-P energy: -54.512 tors. eta vs tors. theta energy: -164.800 Dist. restrs. and SS energy: 63.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -3002.886780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3002.886780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3045.965237 (E_RNA) where: Base-Base interactions energy: -2155.033 where: short stacking energy: -888.400 Base-Backbone interact. energy: -0.978 local terms energy: -889.955016 where: bonds (distance) C4'-P energy: -149.000 bonds (distance) P-C4' energy: -134.363 flat angles C4'-P-C4' energy: -194.669 flat angles P-C4'-P energy: -134.763 tors. eta vs tors. theta energy: -277.160 Dist. restrs. and SS energy: 43.078 (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: 5 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -2900.991697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2900.991697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2949.995138 (E_RNA) where: Base-Base interactions energy: -2064.838 where: short stacking energy: -863.505 Base-Backbone interact. energy: -3.559 local terms energy: -881.597722 where: bonds (distance) C4'-P energy: -143.049 bonds (distance) P-C4' energy: -153.502 flat angles C4'-P-C4' energy: -191.954 flat angles P-C4'-P energy: -123.735 tors. eta vs tors. theta energy: -269.358 Dist. restrs. and SS energy: 49.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -2777.005983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2777.005983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2830.446985 (E_RNA) where: Base-Base interactions energy: -1986.720 where: short stacking energy: -836.828 Base-Backbone interact. energy: 0.690 local terms energy: -844.416707 where: bonds (distance) C4'-P energy: -126.974 bonds (distance) P-C4' energy: -153.941 flat angles C4'-P-C4' energy: -184.855 flat angles P-C4'-P energy: -123.064 tors. eta vs tors. theta energy: -255.582 Dist. restrs. and SS energy: 53.441 (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: 8 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -2781.084794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2781.084794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2829.066194 (E_RNA) where: Base-Base interactions energy: -1967.906 where: short stacking energy: -840.189 Base-Backbone interact. energy: -3.822 local terms energy: -857.338734 where: bonds (distance) C4'-P energy: -134.666 bonds (distance) P-C4' energy: -158.936 flat angles C4'-P-C4' energy: -182.076 flat angles P-C4'-P energy: -125.091 tors. eta vs tors. theta energy: -256.569 Dist. restrs. and SS energy: 47.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -2665.209286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2665.209286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2713.262826 (E_RNA) where: Base-Base interactions energy: -1891.409 where: short stacking energy: -805.347 Base-Backbone interact. energy: -1.003 local terms energy: -820.851134 where: bonds (distance) C4'-P energy: -150.334 bonds (distance) P-C4' energy: -144.755 flat angles C4'-P-C4' energy: -160.345 flat angles P-C4'-P energy: -116.817 tors. eta vs tors. theta energy: -248.600 Dist. restrs. and SS energy: 48.054 (S_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: 484 Temperature: 1.150000 Total energy: -2493.503603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2493.503603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2546.071124 (E_RNA) where: Base-Base interactions energy: -1772.989 where: short stacking energy: -751.034 Base-Backbone interact. energy: -3.567 local terms energy: -769.515252 where: bonds (distance) C4'-P energy: -151.713 bonds (distance) P-C4' energy: -119.923 flat angles C4'-P-C4' energy: -171.444 flat angles P-C4'-P energy: -92.735 tors. eta vs tors. theta energy: -233.701 Dist. restrs. and SS energy: 52.568 (S_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: 484 Temperature: 1.200000 Total energy: -2306.479433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.479433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2361.215179 (E_RNA) where: Base-Base interactions energy: -1653.953 where: short stacking energy: -673.655 Base-Backbone interact. energy: -2.612 local terms energy: -704.650172 where: bonds (distance) C4'-P energy: -135.681 bonds (distance) P-C4' energy: -145.655 flat angles C4'-P-C4' energy: -139.006 flat angles P-C4'-P energy: -86.635 tors. eta vs tors. theta energy: -197.673 Dist. restrs. and SS energy: 54.736 (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: 2 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -2242.383472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.383472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.068907 (E_RNA) where: Base-Base interactions energy: -1576.632 where: short stacking energy: -673.047 Base-Backbone interact. energy: -2.970 local terms energy: -714.467503 where: bonds (distance) C4'-P energy: -137.184 bonds (distance) P-C4' energy: -110.938 flat angles C4'-P-C4' energy: -142.237 flat angles P-C4'-P energy: -109.259 tors. eta vs tors. theta energy: -214.848 Dist. restrs. and SS energy: 51.685 (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: 9 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -1950.801114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.801114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.562619 (E_RNA) where: Base-Base interactions energy: -1360.396 where: short stacking energy: -591.024 Base-Backbone interact. energy: -1.364 local terms energy: -639.803425 where: bonds (distance) C4'-P energy: -114.341 bonds (distance) P-C4' energy: -140.094 flat angles C4'-P-C4' energy: -151.139 flat angles P-C4'-P energy: -70.107 tors. eta vs tors. theta energy: -164.123 Dist. restrs. and SS energy: 50.762 (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: 484 Temperature: 1.350000 Total energy: -2003.919377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.919377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.053106 (E_RNA) where: Base-Base interactions energy: -1390.943 where: short stacking energy: -591.374 Base-Backbone interact. energy: -3.435 local terms energy: -672.675654 where: bonds (distance) C4'-P energy: -127.912 bonds (distance) P-C4' energy: -125.630 flat angles C4'-P-C4' energy: -148.952 flat angles P-C4'-P energy: -102.591 tors. eta vs tors. theta energy: -167.591 Dist. restrs. and SS energy: 63.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -2998.618459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2998.618459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3042.036556 (E_RNA) where: Base-Base interactions energy: -2157.669 where: short stacking energy: -897.883 Base-Backbone interact. energy: -1.700 local terms energy: -882.667551 where: bonds (distance) C4'-P energy: -148.181 bonds (distance) P-C4' energy: -146.822 flat angles C4'-P-C4' energy: -191.606 flat angles P-C4'-P energy: -127.241 tors. eta vs tors. theta energy: -268.818 Dist. restrs. and SS energy: 43.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -2899.955920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2899.955920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2943.647944 (E_RNA) where: Base-Base interactions energy: -2041.436 where: short stacking energy: -887.949 Base-Backbone interact. energy: -2.991 local terms energy: -899.220589 where: bonds (distance) C4'-P energy: -151.115 bonds (distance) P-C4' energy: -149.786 flat angles C4'-P-C4' energy: -202.066 flat angles P-C4'-P energy: -113.951 tors. eta vs tors. theta energy: -282.302 Dist. restrs. and SS energy: 43.692 (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: 1 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -2806.762763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2806.762763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2851.281267 (E_RNA) where: Base-Base interactions energy: -1988.145 where: short stacking energy: -827.238 Base-Backbone interact. energy: -3.411 local terms energy: -859.724693 where: bonds (distance) C4'-P energy: -148.324 bonds (distance) P-C4' energy: -150.207 flat angles C4'-P-C4' energy: -184.916 flat angles P-C4'-P energy: -109.801 tors. eta vs tors. theta energy: -266.476 Dist. restrs. and SS energy: 44.519 (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: 8 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -2734.686573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2734.686573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2786.529475 (E_RNA) where: Base-Base interactions energy: -1967.950 where: short stacking energy: -823.082 Base-Backbone interact. energy: 5.943 local terms energy: -824.522339 where: bonds (distance) C4'-P energy: -141.117 bonds (distance) P-C4' energy: -126.394 flat angles C4'-P-C4' energy: -182.507 flat angles P-C4'-P energy: -115.194 tors. eta vs tors. theta energy: -259.311 Dist. restrs. and SS energy: 51.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -2667.477184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2667.477184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2714.263472 (E_RNA) where: Base-Base interactions energy: -1875.387 where: short stacking energy: -787.146 Base-Backbone interact. energy: -2.287 local terms energy: -836.589920 where: bonds (distance) C4'-P energy: -141.416 bonds (distance) P-C4' energy: -145.825 flat angles C4'-P-C4' energy: -174.351 flat angles P-C4'-P energy: -124.777 tors. eta vs tors. theta energy: -250.221 Dist. restrs. and SS energy: 46.786 (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: 485 Temperature: 1.150000 Total energy: -2473.357107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2473.357107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2520.431090 (E_RNA) where: Base-Base interactions energy: -1746.773 where: short stacking energy: -749.172 Base-Backbone interact. energy: -0.180 local terms energy: -773.478269 where: bonds (distance) C4'-P energy: -147.870 bonds (distance) P-C4' energy: -145.808 flat angles C4'-P-C4' energy: -158.186 flat angles P-C4'-P energy: -95.359 tors. eta vs tors. theta energy: -226.256 Dist. restrs. and SS energy: 47.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -2326.481814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.481814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2387.285188 (E_RNA) where: Base-Base interactions energy: -1665.506 where: short stacking energy: -708.802 Base-Backbone interact. energy: -3.153 local terms energy: -718.626100 where: bonds (distance) C4'-P energy: -133.397 bonds (distance) P-C4' energy: -107.137 flat angles C4'-P-C4' energy: -162.148 flat angles P-C4'-P energy: -103.333 tors. eta vs tors. theta energy: -212.611 Dist. restrs. and SS energy: 60.803 (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: 2 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -2254.865633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.865633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.877430 (E_RNA) where: Base-Base interactions energy: -1581.493 where: short stacking energy: -655.471 Base-Backbone interact. energy: 0.965 local terms energy: -724.349985 where: bonds (distance) C4'-P energy: -125.056 bonds (distance) P-C4' energy: -135.289 flat angles C4'-P-C4' energy: -144.180 flat angles P-C4'-P energy: -113.000 tors. eta vs tors. theta energy: -206.825 Dist. restrs. and SS energy: 50.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -1943.265771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.265771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.060288 (E_RNA) where: Base-Base interactions energy: -1359.203 where: short stacking energy: -551.839 Base-Backbone interact. energy: 0.639 local terms energy: -631.496567 where: bonds (distance) C4'-P energy: -112.300 bonds (distance) P-C4' energy: -123.178 flat angles C4'-P-C4' energy: -143.110 flat angles P-C4'-P energy: -102.741 tors. eta vs tors. theta energy: -150.168 Dist. restrs. and SS energy: 46.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -1902.568159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.568159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.240737 (E_RNA) where: Base-Base interactions energy: -1373.196 where: short stacking energy: -600.667 Base-Backbone interact. energy: -2.051 local terms energy: -588.994443 where: bonds (distance) C4'-P energy: -113.370 bonds (distance) P-C4' energy: -103.730 flat angles C4'-P-C4' energy: -128.217 flat angles P-C4'-P energy: -84.117 tors. eta vs tors. theta energy: -159.561 Dist. restrs. and SS energy: 61.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -3026.290896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3026.290896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3069.180052 (E_RNA) where: Base-Base interactions energy: -2144.083 where: short stacking energy: -884.292 Base-Backbone interact. energy: -3.678 local terms energy: -921.419196 where: bonds (distance) C4'-P energy: -159.429 bonds (distance) P-C4' energy: -154.385 flat angles C4'-P-C4' energy: -201.037 flat angles P-C4'-P energy: -129.448 tors. eta vs tors. theta energy: -277.120 Dist. restrs. and SS energy: 42.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -2909.031867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2909.031867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2954.838428 (E_RNA) where: Base-Base interactions energy: -2062.845 where: short stacking energy: -910.440 Base-Backbone interact. energy: 1.163 local terms energy: -893.156282 where: bonds (distance) C4'-P energy: -148.899 bonds (distance) P-C4' energy: -149.364 flat angles C4'-P-C4' energy: -192.720 flat angles P-C4'-P energy: -125.136 tors. eta vs tors. theta energy: -277.038 Dist. restrs. and SS energy: 45.807 (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: 486 Temperature: 1.000000 Total energy: -2808.086402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2808.086402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2858.219369 (E_RNA) where: Base-Base interactions energy: -1997.663 where: short stacking energy: -837.324 Base-Backbone interact. energy: -3.001 local terms energy: -857.555625 where: bonds (distance) C4'-P energy: -137.077 bonds (distance) P-C4' energy: -152.728 flat angles C4'-P-C4' energy: -183.248 flat angles P-C4'-P energy: -124.137 tors. eta vs tors. theta energy: -260.366 Dist. restrs. and SS energy: 50.133 (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: 486 Temperature: 1.050000 Total energy: -2771.852621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2771.852621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2825.681038 (E_RNA) where: Base-Base interactions energy: -1970.107 where: short stacking energy: -829.000 Base-Backbone interact. energy: -1.027 local terms energy: -854.546836 where: bonds (distance) C4'-P energy: -148.281 bonds (distance) P-C4' energy: -151.767 flat angles C4'-P-C4' energy: -178.509 flat angles P-C4'-P energy: -115.402 tors. eta vs tors. theta energy: -260.588 Dist. restrs. and SS energy: 53.828 (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: 486 Temperature: 1.100000 Total energy: -2675.970914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2675.970914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2722.097854 (E_RNA) where: Base-Base interactions energy: -1877.652 where: short stacking energy: -782.214 Base-Backbone interact. energy: -4.027 local terms energy: -840.418716 where: bonds (distance) C4'-P energy: -154.166 bonds (distance) P-C4' energy: -157.338 flat angles C4'-P-C4' energy: -183.169 flat angles P-C4'-P energy: -109.721 tors. eta vs tors. theta energy: -236.026 Dist. restrs. and SS energy: 46.127 (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: 486 Temperature: 1.150000 Total energy: -2473.279851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2473.279851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2515.592374 (E_RNA) where: Base-Base interactions energy: -1749.893 where: short stacking energy: -726.916 Base-Backbone interact. energy: 0.519 local terms energy: -766.218863 where: bonds (distance) C4'-P energy: -151.394 bonds (distance) P-C4' energy: -121.707 flat angles C4'-P-C4' energy: -165.707 flat angles P-C4'-P energy: -110.100 tors. eta vs tors. theta energy: -217.311 Dist. restrs. and SS energy: 42.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -2327.072601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2327.072601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2379.443647 (E_RNA) where: Base-Base interactions energy: -1654.383 where: short stacking energy: -700.759 Base-Backbone interact. energy: -1.184 local terms energy: -723.876577 where: bonds (distance) C4'-P energy: -117.507 bonds (distance) P-C4' energy: -124.059 flat angles C4'-P-C4' energy: -167.358 flat angles P-C4'-P energy: -97.322 tors. eta vs tors. theta energy: -217.631 Dist. restrs. and SS energy: 52.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -2244.760756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.760756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2300.634112 (E_RNA) where: Base-Base interactions energy: -1589.309 where: short stacking energy: -675.408 Base-Backbone interact. energy: -2.832 local terms energy: -708.492555 where: bonds (distance) C4'-P energy: -115.215 bonds (distance) P-C4' energy: -127.429 flat angles C4'-P-C4' energy: -163.886 flat angles P-C4'-P energy: -89.973 tors. eta vs tors. theta energy: -211.988 Dist. restrs. and SS energy: 55.873 (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: 9 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -2053.390374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.390374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.151124 (E_RNA) where: Base-Base interactions energy: -1426.548 where: short stacking energy: -594.140 Base-Backbone interact. energy: 0.033 local terms energy: -682.635517 where: bonds (distance) C4'-P energy: -124.002 bonds (distance) P-C4' energy: -126.294 flat angles C4'-P-C4' energy: -150.693 flat angles P-C4'-P energy: -96.516 tors. eta vs tors. theta energy: -185.131 Dist. restrs. and SS energy: 55.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -1927.801106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.801106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.139406 (E_RNA) where: Base-Base interactions energy: -1323.341 where: short stacking energy: -566.539 Base-Backbone interact. energy: 0.546 local terms energy: -660.344034 where: bonds (distance) C4'-P energy: -118.623 bonds (distance) P-C4' energy: -127.687 flat angles C4'-P-C4' energy: -136.498 flat angles P-C4'-P energy: -94.090 tors. eta vs tors. theta energy: -183.446 Dist. restrs. and SS energy: 55.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -3012.941769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3012.941769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3054.101895 (E_RNA) where: Base-Base interactions energy: -2119.810 where: short stacking energy: -905.053 Base-Backbone interact. energy: -3.991 local terms energy: -930.300517 where: bonds (distance) C4'-P energy: -156.159 bonds (distance) P-C4' energy: -169.473 flat angles C4'-P-C4' energy: -191.907 flat angles P-C4'-P energy: -136.296 tors. eta vs tors. theta energy: -276.465 Dist. restrs. and SS energy: 41.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -2925.576784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2925.576784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2973.283697 (E_RNA) where: Base-Base interactions energy: -2033.261 where: short stacking energy: -863.509 Base-Backbone interact. energy: -2.589 local terms energy: -937.434055 where: bonds (distance) C4'-P energy: -164.264 bonds (distance) P-C4' energy: -152.887 flat angles C4'-P-C4' energy: -194.696 flat angles P-C4'-P energy: -142.141 tors. eta vs tors. theta energy: -283.447 Dist. restrs. and SS energy: 47.707 (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: 1 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -2829.013124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2829.013124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2878.006822 (E_RNA) where: Base-Base interactions energy: -1986.535 where: short stacking energy: -825.737 Base-Backbone interact. energy: -2.391 local terms energy: -889.080890 where: bonds (distance) C4'-P energy: -149.959 bonds (distance) P-C4' energy: -161.198 flat angles C4'-P-C4' energy: -184.635 flat angles P-C4'-P energy: -124.478 tors. eta vs tors. theta energy: -268.811 Dist. restrs. and SS energy: 48.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -2764.916320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2764.916320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2814.501032 (E_RNA) where: Base-Base interactions energy: -1985.311 where: short stacking energy: -842.071 Base-Backbone interact. energy: 4.982 local terms energy: -834.171799 where: bonds (distance) C4'-P energy: -137.007 bonds (distance) P-C4' energy: -148.319 flat angles C4'-P-C4' energy: -169.318 flat angles P-C4'-P energy: -109.468 tors. eta vs tors. theta energy: -270.060 Dist. restrs. and SS energy: 49.585 (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: 7 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -2724.955401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2724.955401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2768.573572 (E_RNA) where: Base-Base interactions energy: -1932.816 where: short stacking energy: -822.072 Base-Backbone interact. energy: -0.076 local terms energy: -835.681395 where: bonds (distance) C4'-P energy: -137.608 bonds (distance) P-C4' energy: -150.505 flat angles C4'-P-C4' energy: -183.568 flat angles P-C4'-P energy: -114.529 tors. eta vs tors. theta energy: -249.472 Dist. restrs. and SS energy: 43.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -2527.643329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2527.643329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2573.635841 (E_RNA) where: Base-Base interactions energy: -1789.826 where: short stacking energy: -743.293 Base-Backbone interact. energy: -2.646 local terms energy: -781.163805 where: bonds (distance) C4'-P energy: -127.307 bonds (distance) P-C4' energy: -148.076 flat angles C4'-P-C4' energy: -169.266 flat angles P-C4'-P energy: -115.355 tors. eta vs tors. theta energy: -221.160 Dist. restrs. and SS energy: 45.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -2342.579370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2342.579370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2392.100459 (E_RNA) where: Base-Base interactions energy: -1659.554 where: short stacking energy: -675.250 Base-Backbone interact. energy: -0.880 local terms energy: -731.666320 where: bonds (distance) C4'-P energy: -141.560 bonds (distance) P-C4' energy: -112.592 flat angles C4'-P-C4' energy: -172.569 flat angles P-C4'-P energy: -97.301 tors. eta vs tors. theta energy: -207.644 Dist. restrs. and SS energy: 49.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -2246.140093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.140093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.513991 (E_RNA) where: Base-Base interactions energy: -1582.098 where: short stacking energy: -677.414 Base-Backbone interact. energy: -2.146 local terms energy: -705.269847 where: bonds (distance) C4'-P energy: -112.364 bonds (distance) P-C4' energy: -135.396 flat angles C4'-P-C4' energy: -147.698 flat angles P-C4'-P energy: -116.993 tors. eta vs tors. theta energy: -192.818 Dist. restrs. and SS energy: 43.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -2090.903557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.903557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.888591 (E_RNA) where: Base-Base interactions energy: -1484.476 where: short stacking energy: -627.195 Base-Backbone interact. energy: -1.550 local terms energy: -665.862682 where: bonds (distance) C4'-P energy: -138.198 bonds (distance) P-C4' energy: -143.959 flat angles C4'-P-C4' energy: -133.271 flat angles P-C4'-P energy: -79.067 tors. eta vs tors. theta energy: -171.368 Dist. restrs. and SS energy: 60.985 (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: 487 Temperature: 1.350000 Total energy: -1958.863205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.863205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.725418 (E_RNA) where: Base-Base interactions energy: -1421.851 where: short stacking energy: -594.415 Base-Backbone interact. energy: 0.011 local terms energy: -603.885543 where: bonds (distance) C4'-P energy: -111.559 bonds (distance) P-C4' energy: -126.128 flat angles C4'-P-C4' energy: -126.737 flat angles P-C4'-P energy: -82.419 tors. eta vs tors. theta energy: -157.043 Dist. restrs. and SS energy: 66.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -3026.820147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3026.820147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3071.949820 (E_RNA) where: Base-Base interactions energy: -2147.935 where: short stacking energy: -899.956 Base-Backbone interact. energy: -4.060 local terms energy: -919.954990 where: bonds (distance) C4'-P energy: -150.668 bonds (distance) P-C4' energy: -171.276 flat angles C4'-P-C4' energy: -191.574 flat angles P-C4'-P energy: -131.568 tors. eta vs tors. theta energy: -274.869 Dist. restrs. and SS energy: 45.130 (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: 5 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -2895.027310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2895.027310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2941.201953 (E_RNA) where: Base-Base interactions energy: -2031.227 where: short stacking energy: -857.976 Base-Backbone interact. energy: -4.256 local terms energy: -905.719032 where: bonds (distance) C4'-P energy: -154.880 bonds (distance) P-C4' energy: -170.083 flat angles C4'-P-C4' energy: -176.597 flat angles P-C4'-P energy: -124.477 tors. eta vs tors. theta energy: -279.683 Dist. restrs. and SS energy: 46.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -2824.380113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2824.380113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2871.048230 (E_RNA) where: Base-Base interactions energy: -2008.381 where: short stacking energy: -847.121 Base-Backbone interact. energy: -3.430 local terms energy: -859.237670 where: bonds (distance) C4'-P energy: -137.948 bonds (distance) P-C4' energy: -161.761 flat angles C4'-P-C4' energy: -171.779 flat angles P-C4'-P energy: -136.722 tors. eta vs tors. theta energy: -251.028 Dist. restrs. and SS energy: 46.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -2774.486797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2774.486797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2823.545790 (E_RNA) where: Base-Base interactions energy: -1970.175 where: short stacking energy: -825.106 Base-Backbone interact. energy: -3.149 local terms energy: -850.221220 where: bonds (distance) C4'-P energy: -148.421 bonds (distance) P-C4' energy: -157.324 flat angles C4'-P-C4' energy: -171.057 flat angles P-C4'-P energy: -118.974 tors. eta vs tors. theta energy: -254.445 Dist. restrs. and SS energy: 49.059 (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: 7 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -2642.825155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2642.825155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2686.177598 (E_RNA) where: Base-Base interactions energy: -1853.661 where: short stacking energy: -763.289 Base-Backbone interact. energy: 1.145 local terms energy: -833.661834 where: bonds (distance) C4'-P energy: -130.387 bonds (distance) P-C4' energy: -145.772 flat angles C4'-P-C4' energy: -181.810 flat angles P-C4'-P energy: -127.359 tors. eta vs tors. theta energy: -248.335 Dist. restrs. and SS energy: 43.352 (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: 6 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -2550.305640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2550.305640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2598.421578 (E_RNA) where: Base-Base interactions energy: -1817.819 where: short stacking energy: -772.858 Base-Backbone interact. energy: -5.040 local terms energy: -775.563056 where: bonds (distance) C4'-P energy: -127.965 bonds (distance) P-C4' energy: -144.724 flat angles C4'-P-C4' energy: -155.840 flat angles P-C4'-P energy: -108.275 tors. eta vs tors. theta energy: -238.760 Dist. restrs. and SS energy: 48.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -2309.982205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2309.982205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2360.413218 (E_RNA) where: Base-Base interactions energy: -1640.869 where: short stacking energy: -686.761 Base-Backbone interact. energy: -0.731 local terms energy: -718.813239 where: bonds (distance) C4'-P energy: -129.685 bonds (distance) P-C4' energy: -131.550 flat angles C4'-P-C4' energy: -165.585 flat angles P-C4'-P energy: -84.390 tors. eta vs tors. theta energy: -207.602 Dist. restrs. and SS energy: 50.431 (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: 488 Temperature: 1.250000 Total energy: -2298.889845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2298.889845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2345.967132 (E_RNA) where: Base-Base interactions energy: -1618.802 where: short stacking energy: -662.939 Base-Backbone interact. energy: -5.051 local terms energy: -722.114230 where: bonds (distance) C4'-P energy: -130.688 bonds (distance) P-C4' energy: -121.485 flat angles C4'-P-C4' energy: -150.884 flat angles P-C4'-P energy: -111.289 tors. eta vs tors. theta energy: -207.769 Dist. restrs. and SS energy: 47.077 (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: 9 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -1990.168471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.168471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.144072 (E_RNA) where: Base-Base interactions energy: -1386.084 where: short stacking energy: -593.367 Base-Backbone interact. energy: 3.585 local terms energy: -667.645036 where: bonds (distance) C4'-P energy: -130.633 bonds (distance) P-C4' energy: -141.674 flat angles C4'-P-C4' energy: -140.606 flat angles P-C4'-P energy: -85.451 tors. eta vs tors. theta energy: -169.280 Dist. restrs. and SS energy: 59.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -2007.529985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.529985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.170608 (E_RNA) where: Base-Base interactions energy: -1416.495 where: short stacking energy: -591.373 Base-Backbone interact. energy: 1.523 local terms energy: -642.197904 where: bonds (distance) C4'-P energy: -107.341 bonds (distance) P-C4' energy: -130.415 flat angles C4'-P-C4' energy: -150.589 flat angles P-C4'-P energy: -76.089 tors. eta vs tors. theta energy: -177.764 Dist. restrs. and SS energy: 49.641 (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: 3 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -3004.368584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3004.368584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3047.839925 (E_RNA) where: Base-Base interactions energy: -2133.461 where: short stacking energy: -896.425 Base-Backbone interact. energy: -1.871 local terms energy: -912.507554 where: bonds (distance) C4'-P energy: -155.149 bonds (distance) P-C4' energy: -154.909 flat angles C4'-P-C4' energy: -201.329 flat angles P-C4'-P energy: -125.273 tors. eta vs tors. theta energy: -275.847 Dist. restrs. and SS energy: 43.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -2909.338175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2909.338175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2957.740821 (E_RNA) where: Base-Base interactions energy: -2055.312 where: short stacking energy: -876.299 Base-Backbone interact. energy: -4.916 local terms energy: -897.512811 where: bonds (distance) C4'-P energy: -148.841 bonds (distance) P-C4' energy: -159.340 flat angles C4'-P-C4' energy: -189.942 flat angles P-C4'-P energy: -127.078 tors. eta vs tors. theta energy: -272.312 Dist. restrs. and SS energy: 48.403 (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: 8 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -2811.713102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2811.713102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2859.666332 (E_RNA) where: Base-Base interactions energy: -1994.479 where: short stacking energy: -825.560 Base-Backbone interact. energy: -2.073 local terms energy: -863.114383 where: bonds (distance) C4'-P energy: -140.135 bonds (distance) P-C4' energy: -153.835 flat angles C4'-P-C4' energy: -172.760 flat angles P-C4'-P energy: -124.890 tors. eta vs tors. theta energy: -271.493 Dist. restrs. and SS energy: 47.953 (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: 1 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -2757.833067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2757.833067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2807.884680 (E_RNA) where: Base-Base interactions energy: -1979.437 where: short stacking energy: -846.400 Base-Backbone interact. energy: -3.473 local terms energy: -824.974682 where: bonds (distance) C4'-P energy: -138.108 bonds (distance) P-C4' energy: -150.300 flat angles C4'-P-C4' energy: -163.697 flat angles P-C4'-P energy: -111.355 tors. eta vs tors. theta energy: -261.514 Dist. restrs. and SS energy: 50.052 (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: 7 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -2676.639618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2676.639618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2727.286427 (E_RNA) where: Base-Base interactions energy: -1889.083 where: short stacking energy: -792.801 Base-Backbone interact. energy: -0.719 local terms energy: -837.484148 where: bonds (distance) C4'-P energy: -128.835 bonds (distance) P-C4' energy: -159.502 flat angles C4'-P-C4' energy: -177.424 flat angles P-C4'-P energy: -118.323 tors. eta vs tors. theta energy: -253.400 Dist. restrs. and SS energy: 50.647 (S_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: 489 Temperature: 1.150000 Total energy: -2528.164892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2528.164892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2579.113544 (E_RNA) where: Base-Base interactions energy: -1809.025 where: short stacking energy: -736.708 Base-Backbone interact. energy: 1.195 local terms energy: -771.283236 where: bonds (distance) C4'-P energy: -137.288 bonds (distance) P-C4' energy: -145.190 flat angles C4'-P-C4' energy: -157.894 flat angles P-C4'-P energy: -101.550 tors. eta vs tors. theta energy: -229.360 Dist. restrs. and SS energy: 50.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -2382.050627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2382.050627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2435.331149 (E_RNA) where: Base-Base interactions energy: -1705.709 where: short stacking energy: -755.662 Base-Backbone interact. energy: -0.371 local terms energy: -729.252050 where: bonds (distance) C4'-P energy: -112.281 bonds (distance) P-C4' energy: -139.589 flat angles C4'-P-C4' energy: -150.016 flat angles P-C4'-P energy: -100.396 tors. eta vs tors. theta energy: -226.970 Dist. restrs. and SS energy: 53.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -2308.189190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.189190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2358.651450 (E_RNA) where: Base-Base interactions energy: -1607.255 where: short stacking energy: -661.705 Base-Backbone interact. energy: -0.073 local terms energy: -751.323328 where: bonds (distance) C4'-P energy: -146.377 bonds (distance) P-C4' energy: -132.716 flat angles C4'-P-C4' energy: -152.034 flat angles P-C4'-P energy: -117.677 tors. eta vs tors. theta energy: -202.520 Dist. restrs. and SS energy: 50.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -1996.865085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.865085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.977013 (E_RNA) where: Base-Base interactions energy: -1405.245 where: short stacking energy: -587.003 Base-Backbone interact. energy: -2.159 local terms energy: -640.573457 where: bonds (distance) C4'-P energy: -127.353 bonds (distance) P-C4' energy: -117.325 flat angles C4'-P-C4' energy: -129.198 flat angles P-C4'-P energy: -102.232 tors. eta vs tors. theta energy: -164.464 Dist. restrs. and SS energy: 51.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -1902.825566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.825566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.310840 (E_RNA) where: Base-Base interactions energy: -1327.480 where: short stacking energy: -553.600 Base-Backbone interact. energy: -0.899 local terms energy: -637.932158 where: bonds (distance) C4'-P energy: -137.577 bonds (distance) P-C4' energy: -111.268 flat angles C4'-P-C4' energy: -123.696 flat angles P-C4'-P energy: -104.508 tors. eta vs tors. theta energy: -160.883 Dist. restrs. and SS energy: 63.485 (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: 3 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -3021.505316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3021.505316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3067.634749 (E_RNA) where: Base-Base interactions energy: -2122.255 where: short stacking energy: -882.343 Base-Backbone interact. energy: -3.421 local terms energy: -941.958569 where: bonds (distance) C4'-P energy: -171.358 bonds (distance) P-C4' energy: -156.852 flat angles C4'-P-C4' energy: -200.910 flat angles P-C4'-P energy: -129.427 tors. eta vs tors. theta energy: -283.412 Dist. restrs. and SS energy: 46.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -2883.588408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2883.588408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2931.735978 (E_RNA) where: Base-Base interactions energy: -2018.080 where: short stacking energy: -855.383 Base-Backbone interact. energy: -0.572 local terms energy: -913.084295 where: bonds (distance) C4'-P energy: -165.344 bonds (distance) P-C4' energy: -167.109 flat angles C4'-P-C4' energy: -171.456 flat angles P-C4'-P energy: -143.947 tors. eta vs tors. theta energy: -265.229 Dist. restrs. and SS energy: 48.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -2833.202485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2833.202485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2875.466478 (E_RNA) where: Base-Base interactions energy: -2024.197 where: short stacking energy: -855.717 Base-Backbone interact. energy: -2.134 local terms energy: -849.135250 where: bonds (distance) C4'-P energy: -140.744 bonds (distance) P-C4' energy: -131.494 flat angles C4'-P-C4' energy: -187.252 flat angles P-C4'-P energy: -119.691 tors. eta vs tors. theta energy: -269.954 Dist. restrs. and SS energy: 42.264 (S_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: 490 Temperature: 1.050000 Total energy: -2739.184914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2739.184914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2786.300720 (E_RNA) where: Base-Base interactions energy: -1916.281 where: short stacking energy: -800.007 Base-Backbone interact. energy: -4.569 local terms energy: -865.450841 where: bonds (distance) C4'-P energy: -138.347 bonds (distance) P-C4' energy: -156.280 flat angles C4'-P-C4' energy: -193.500 flat angles P-C4'-P energy: -128.226 tors. eta vs tors. theta energy: -249.099 Dist. restrs. and SS energy: 47.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -2660.387979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2660.387979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2707.148715 (E_RNA) where: Base-Base interactions energy: -1895.978 where: short stacking energy: -775.229 Base-Backbone interact. energy: -2.004 local terms energy: -809.166574 where: bonds (distance) C4'-P energy: -146.316 bonds (distance) P-C4' energy: -143.849 flat angles C4'-P-C4' energy: -167.768 flat angles P-C4'-P energy: -109.664 tors. eta vs tors. theta energy: -241.570 Dist. restrs. and SS energy: 46.761 (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: 6 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -2511.231943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2511.231943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2559.331848 (E_RNA) where: Base-Base interactions energy: -1753.722 where: short stacking energy: -714.116 Base-Backbone interact. energy: -4.171 local terms energy: -801.438172 where: bonds (distance) C4'-P energy: -128.424 bonds (distance) P-C4' energy: -174.641 flat angles C4'-P-C4' energy: -155.998 flat angles P-C4'-P energy: -122.218 tors. eta vs tors. theta energy: -220.156 Dist. restrs. and SS energy: 48.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -2332.896397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.896397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.964729 (E_RNA) where: Base-Base interactions energy: -1650.181 where: short stacking energy: -685.085 Base-Backbone interact. energy: -3.558 local terms energy: -728.225183 where: bonds (distance) C4'-P energy: -129.849 bonds (distance) P-C4' energy: -132.527 flat angles C4'-P-C4' energy: -148.809 flat angles P-C4'-P energy: -114.920 tors. eta vs tors. theta energy: -202.121 Dist. restrs. and SS energy: 49.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -2312.419043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2312.419043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2361.434388 (E_RNA) where: Base-Base interactions energy: -1638.349 where: short stacking energy: -705.112 Base-Backbone interact. energy: -2.214 local terms energy: -720.871160 where: bonds (distance) C4'-P energy: -132.925 bonds (distance) P-C4' energy: -126.588 flat angles C4'-P-C4' energy: -152.707 flat angles P-C4'-P energy: -96.155 tors. eta vs tors. theta energy: -212.496 Dist. restrs. and SS energy: 49.015 (S_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: 490 Temperature: 1.300000 Total energy: -2065.098927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.098927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.689174 (E_RNA) where: Base-Base interactions energy: -1439.418 where: short stacking energy: -610.102 Base-Backbone interact. energy: -5.809 local terms energy: -680.462335 where: bonds (distance) C4'-P energy: -128.936 bonds (distance) P-C4' energy: -139.973 flat angles C4'-P-C4' energy: -160.072 flat angles P-C4'-P energy: -76.495 tors. eta vs tors. theta energy: -174.986 Dist. restrs. and SS energy: 60.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -1909.026167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.026167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.998509 (E_RNA) where: Base-Base interactions energy: -1305.010 where: short stacking energy: -542.217 Base-Backbone interact. energy: -1.025 local terms energy: -657.962910 where: bonds (distance) C4'-P energy: -120.057 bonds (distance) P-C4' energy: -162.464 flat angles C4'-P-C4' energy: -129.065 flat angles P-C4'-P energy: -90.553 tors. eta vs tors. theta energy: -155.823 Dist. restrs. and SS energy: 54.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -2992.345398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2992.345398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3038.803267 (E_RNA) where: Base-Base interactions energy: -2110.127 where: short stacking energy: -891.628 Base-Backbone interact. energy: -2.253 local terms energy: -926.422791 where: bonds (distance) C4'-P energy: -160.961 bonds (distance) P-C4' energy: -155.600 flat angles C4'-P-C4' energy: -195.449 flat angles P-C4'-P energy: -128.458 tors. eta vs tors. theta energy: -285.954 Dist. restrs. and SS energy: 46.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -2893.286516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2893.286516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2939.919160 (E_RNA) where: Base-Base interactions energy: -2030.935 where: short stacking energy: -853.655 Base-Backbone interact. energy: -2.280 local terms energy: -906.703767 where: bonds (distance) C4'-P energy: -157.073 bonds (distance) P-C4' energy: -164.069 flat angles C4'-P-C4' energy: -189.227 flat angles P-C4'-P energy: -128.786 tors. eta vs tors. theta energy: -267.550 Dist. restrs. and SS energy: 46.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -2818.990158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2818.990158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2866.528026 (E_RNA) where: Base-Base interactions energy: -2011.410 where: short stacking energy: -858.602 Base-Backbone interact. energy: -1.808 local terms energy: -853.309934 where: bonds (distance) C4'-P energy: -142.905 bonds (distance) P-C4' energy: -150.952 flat angles C4'-P-C4' energy: -178.844 flat angles P-C4'-P energy: -121.142 tors. eta vs tors. theta energy: -259.466 Dist. restrs. and SS energy: 47.538 (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: 1 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -2707.073237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2707.073237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2750.999625 (E_RNA) where: Base-Base interactions energy: -1921.995 where: short stacking energy: -778.191 Base-Backbone interact. energy: -2.104 local terms energy: -826.900677 where: bonds (distance) C4'-P energy: -123.682 bonds (distance) P-C4' energy: -155.584 flat angles C4'-P-C4' energy: -186.397 flat angles P-C4'-P energy: -108.668 tors. eta vs tors. theta energy: -252.571 Dist. restrs. and SS energy: 43.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -2657.145731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2657.145731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2705.043133 (E_RNA) where: Base-Base interactions energy: -1871.618 where: short stacking energy: -798.897 Base-Backbone interact. energy: -0.130 local terms energy: -833.295353 where: bonds (distance) C4'-P energy: -156.033 bonds (distance) P-C4' energy: -141.064 flat angles C4'-P-C4' energy: -166.439 flat angles P-C4'-P energy: -123.029 tors. eta vs tors. theta energy: -246.731 Dist. restrs. and SS energy: 47.897 (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: 6 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -2540.942927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2540.942927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2585.319279 (E_RNA) where: Base-Base interactions energy: -1819.215 where: short stacking energy: -761.219 Base-Backbone interact. energy: 3.402 local terms energy: -769.506477 where: bonds (distance) C4'-P energy: -129.482 bonds (distance) P-C4' energy: -145.873 flat angles C4'-P-C4' energy: -155.644 flat angles P-C4'-P energy: -116.515 tors. eta vs tors. theta energy: -221.992 Dist. restrs. and SS energy: 44.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -2305.934684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.934684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2357.107682 (E_RNA) where: Base-Base interactions energy: -1608.831 where: short stacking energy: -665.282 Base-Backbone interact. energy: 1.316 local terms energy: -749.592311 where: bonds (distance) C4'-P energy: -131.120 bonds (distance) P-C4' energy: -160.917 flat angles C4'-P-C4' energy: -158.901 flat angles P-C4'-P energy: -96.318 tors. eta vs tors. theta energy: -202.336 Dist. restrs. and SS energy: 51.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -2274.272348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2274.272348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2328.155004 (E_RNA) where: Base-Base interactions energy: -1625.542 where: short stacking energy: -661.919 Base-Backbone interact. energy: 4.104 local terms energy: -706.717099 where: bonds (distance) C4'-P energy: -125.573 bonds (distance) P-C4' energy: -119.398 flat angles C4'-P-C4' energy: -156.676 flat angles P-C4'-P energy: -101.567 tors. eta vs tors. theta energy: -203.503 Dist. restrs. and SS energy: 53.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -2062.805912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.805912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.075400 (E_RNA) where: Base-Base interactions energy: -1441.487 where: short stacking energy: -621.106 Base-Backbone interact. energy: 2.111 local terms energy: -677.698816 where: bonds (distance) C4'-P energy: -123.357 bonds (distance) P-C4' energy: -143.283 flat angles C4'-P-C4' energy: -138.121 flat angles P-C4'-P energy: -93.627 tors. eta vs tors. theta energy: -179.311 Dist. restrs. and SS energy: 54.269 (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: 10 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -1826.982454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.982454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.374758 (E_RNA) where: Base-Base interactions energy: -1284.952 where: short stacking energy: -518.379 Base-Backbone interact. energy: -1.252 local terms energy: -596.170854 where: bonds (distance) C4'-P energy: -87.044 bonds (distance) P-C4' energy: -125.200 flat angles C4'-P-C4' energy: -142.252 flat angles P-C4'-P energy: -102.123 tors. eta vs tors. theta energy: -139.551 Dist. restrs. and SS energy: 55.392 (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: 3 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -2998.908022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2998.908022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3043.598894 (E_RNA) where: Base-Base interactions energy: -2134.108 where: short stacking energy: -889.442 Base-Backbone interact. energy: -2.654 local terms energy: -906.836311 where: bonds (distance) C4'-P energy: -146.629 bonds (distance) P-C4' energy: -157.281 flat angles C4'-P-C4' energy: -189.962 flat angles P-C4'-P energy: -142.765 tors. eta vs tors. theta energy: -270.200 Dist. restrs. and SS energy: 44.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -2888.242786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2888.242786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2934.398234 (E_RNA) where: Base-Base interactions energy: -2023.206 where: short stacking energy: -835.706 Base-Backbone interact. energy: -3.259 local terms energy: -907.933253 where: bonds (distance) C4'-P energy: -143.343 bonds (distance) P-C4' energy: -163.347 flat angles C4'-P-C4' energy: -189.618 flat angles P-C4'-P energy: -137.795 tors. eta vs tors. theta energy: -273.829 Dist. restrs. and SS energy: 46.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -2823.175093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2823.175093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2866.778470 (E_RNA) where: Base-Base interactions energy: -1999.181 where: short stacking energy: -831.459 Base-Backbone interact. energy: 3.709 local terms energy: -871.306476 where: bonds (distance) C4'-P energy: -136.291 bonds (distance) P-C4' energy: -151.730 flat angles C4'-P-C4' energy: -188.665 flat angles P-C4'-P energy: -132.787 tors. eta vs tors. theta energy: -261.833 Dist. restrs. and SS energy: 43.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -2710.852752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2710.852752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2764.590119 (E_RNA) where: Base-Base interactions energy: -1923.752 where: short stacking energy: -798.678 Base-Backbone interact. energy: -4.246 local terms energy: -836.592478 where: bonds (distance) C4'-P energy: -137.125 bonds (distance) P-C4' energy: -143.235 flat angles C4'-P-C4' energy: -173.337 flat angles P-C4'-P energy: -129.892 tors. eta vs tors. theta energy: -253.003 Dist. restrs. and SS energy: 53.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -2660.121235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2660.121235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2712.584850 (E_RNA) where: Base-Base interactions energy: -1904.585 where: short stacking energy: -798.927 Base-Backbone interact. energy: -0.993 local terms energy: -807.007088 where: bonds (distance) C4'-P energy: -145.586 bonds (distance) P-C4' energy: -132.437 flat angles C4'-P-C4' energy: -173.374 flat angles P-C4'-P energy: -109.605 tors. eta vs tors. theta energy: -246.006 Dist. restrs. and SS energy: 52.464 (S_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: 492 Temperature: 1.150000 Total energy: -2552.301259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2552.301259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2604.198853 (E_RNA) where: Base-Base interactions energy: -1825.093 where: short stacking energy: -762.816 Base-Backbone interact. energy: -1.889 local terms energy: -777.217055 where: bonds (distance) C4'-P energy: -131.355 bonds (distance) P-C4' energy: -125.373 flat angles C4'-P-C4' energy: -165.730 flat angles P-C4'-P energy: -109.113 tors. eta vs tors. theta energy: -245.645 Dist. restrs. and SS energy: 51.898 (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: 4 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -2379.522994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2379.522994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2427.390111 (E_RNA) where: Base-Base interactions energy: -1693.617 where: short stacking energy: -679.797 Base-Backbone interact. energy: -1.824 local terms energy: -731.949054 where: bonds (distance) C4'-P energy: -132.617 bonds (distance) P-C4' energy: -137.142 flat angles C4'-P-C4' energy: -157.924 flat angles P-C4'-P energy: -96.230 tors. eta vs tors. theta energy: -208.036 Dist. restrs. and SS energy: 47.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -2208.535241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.535241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.998304 (E_RNA) where: Base-Base interactions energy: -1568.141 where: short stacking energy: -657.697 Base-Backbone interact. energy: 2.069 local terms energy: -694.926308 where: bonds (distance) C4'-P energy: -123.587 bonds (distance) P-C4' energy: -139.355 flat angles C4'-P-C4' energy: -142.021 flat angles P-C4'-P energy: -98.815 tors. eta vs tors. theta energy: -191.147 Dist. restrs. and SS energy: 52.463 (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: 9 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -2166.841454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.841454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.757601 (E_RNA) where: Base-Base interactions energy: -1518.653 where: short stacking energy: -628.912 Base-Backbone interact. energy: -2.157 local terms energy: -693.947623 where: bonds (distance) C4'-P energy: -123.634 bonds (distance) P-C4' energy: -127.652 flat angles C4'-P-C4' energy: -159.725 flat angles P-C4'-P energy: -97.536 tors. eta vs tors. theta energy: -185.401 Dist. restrs. and SS energy: 47.916 (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: 10 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -1845.643325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.643325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.607288 (E_RNA) where: Base-Base interactions energy: -1280.672 where: short stacking energy: -520.106 Base-Backbone interact. energy: -3.199 local terms energy: -625.736302 where: bonds (distance) C4'-P energy: -122.423 bonds (distance) P-C4' energy: -123.845 flat angles C4'-P-C4' energy: -147.548 flat angles P-C4'-P energy: -82.827 tors. eta vs tors. theta energy: -149.094 Dist. restrs. and SS energy: 63.964 (S_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: 493 Temperature: 0.900000 Total energy: -3004.286519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3004.286519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3048.386152 (E_RNA) where: Base-Base interactions energy: -2085.814 where: short stacking energy: -896.199 Base-Backbone interact. energy: -1.246 local terms energy: -961.325622 where: bonds (distance) C4'-P energy: -158.281 bonds (distance) P-C4' energy: -179.265 flat angles C4'-P-C4' energy: -195.024 flat angles P-C4'-P energy: -140.259 tors. eta vs tors. theta energy: -288.497 Dist. restrs. and SS energy: 44.100 (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: 5 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -2922.610842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2922.610842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2967.321469 (E_RNA) where: Base-Base interactions energy: -2058.567 where: short stacking energy: -884.109 Base-Backbone interact. energy: -3.362 local terms energy: -905.392303 where: bonds (distance) C4'-P energy: -155.996 bonds (distance) P-C4' energy: -156.159 flat angles C4'-P-C4' energy: -192.529 flat angles P-C4'-P energy: -122.285 tors. eta vs tors. theta energy: -278.422 Dist. restrs. and SS energy: 44.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -2845.637379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2845.637379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2890.005523 (E_RNA) where: Base-Base interactions energy: -1996.695 where: short stacking energy: -831.385 Base-Backbone interact. energy: -3.026 local terms energy: -890.284348 where: bonds (distance) C4'-P energy: -154.253 bonds (distance) P-C4' energy: -156.766 flat angles C4'-P-C4' energy: -179.864 flat angles P-C4'-P energy: -124.480 tors. eta vs tors. theta energy: -274.922 Dist. restrs. and SS energy: 44.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -2706.164285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2706.164285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2751.429297 (E_RNA) where: Base-Base interactions energy: -1913.706 where: short stacking energy: -803.516 Base-Backbone interact. energy: -0.212 local terms energy: -837.510615 where: bonds (distance) C4'-P energy: -139.318 bonds (distance) P-C4' energy: -146.873 flat angles C4'-P-C4' energy: -175.286 flat angles P-C4'-P energy: -122.456 tors. eta vs tors. theta energy: -253.578 Dist. restrs. and SS energy: 45.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -2682.989235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2682.989235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2727.444348 (E_RNA) where: Base-Base interactions energy: -1913.741 where: short stacking energy: -825.225 Base-Backbone interact. energy: -0.925 local terms energy: -812.777783 where: bonds (distance) C4'-P energy: -134.198 bonds (distance) P-C4' energy: -143.115 flat angles C4'-P-C4' energy: -166.128 flat angles P-C4'-P energy: -110.626 tors. eta vs tors. theta energy: -258.711 Dist. restrs. and SS energy: 44.455 (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: 6 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -2515.828466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2515.828466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2563.405943 (E_RNA) where: Base-Base interactions energy: -1743.723 where: short stacking energy: -750.538 Base-Backbone interact. energy: -1.386 local terms energy: -818.296291 where: bonds (distance) C4'-P energy: -147.197 bonds (distance) P-C4' energy: -153.798 flat angles C4'-P-C4' energy: -173.891 flat angles P-C4'-P energy: -111.918 tors. eta vs tors. theta energy: -231.492 Dist. restrs. and SS energy: 47.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -2372.421732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2372.421732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2419.059034 (E_RNA) where: Base-Base interactions energy: -1694.869 where: short stacking energy: -692.157 Base-Backbone interact. energy: 4.005 local terms energy: -728.194932 where: bonds (distance) C4'-P energy: -129.541 bonds (distance) P-C4' energy: -133.372 flat angles C4'-P-C4' energy: -148.442 flat angles P-C4'-P energy: -107.259 tors. eta vs tors. theta energy: -209.580 Dist. restrs. and SS energy: 46.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -2217.573422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.573422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2261.381679 (E_RNA) where: Base-Base interactions energy: -1589.574 where: short stacking energy: -648.551 Base-Backbone interact. energy: 0.270 local terms energy: -672.078004 where: bonds (distance) C4'-P energy: -123.436 bonds (distance) P-C4' energy: -121.639 flat angles C4'-P-C4' energy: -133.419 flat angles P-C4'-P energy: -105.404 tors. eta vs tors. theta energy: -188.180 Dist. restrs. and SS energy: 43.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -2145.192785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.192785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.336089 (E_RNA) where: Base-Base interactions energy: -1537.309 where: short stacking energy: -638.842 Base-Backbone interact. energy: -0.755 local terms energy: -674.272196 where: bonds (distance) C4'-P energy: -140.197 bonds (distance) P-C4' energy: -112.427 flat angles C4'-P-C4' energy: -143.202 flat angles P-C4'-P energy: -92.344 tors. eta vs tors. theta energy: -186.102 Dist. restrs. and SS energy: 67.143 (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: 10 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -1922.340041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.340041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.321358 (E_RNA) where: Base-Base interactions energy: -1347.355 where: short stacking energy: -566.211 Base-Backbone interact. energy: -1.358 local terms energy: -628.608227 where: bonds (distance) C4'-P energy: -121.690 bonds (distance) P-C4' energy: -112.407 flat angles C4'-P-C4' energy: -141.830 flat angles P-C4'-P energy: -93.343 tors. eta vs tors. theta energy: -159.338 Dist. restrs. and SS energy: 54.981 (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: 494 Temperature: 0.900000 Total energy: -3011.861198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3011.861198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3058.812029 (E_RNA) where: Base-Base interactions energy: -2149.031 where: short stacking energy: -908.297 Base-Backbone interact. energy: -2.496 local terms energy: -907.285169 where: bonds (distance) C4'-P energy: -148.863 bonds (distance) P-C4' energy: -157.087 flat angles C4'-P-C4' energy: -192.341 flat angles P-C4'-P energy: -129.446 tors. eta vs tors. theta energy: -279.547 Dist. restrs. and SS energy: 46.951 (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: 5 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -2890.061766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2890.061766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2935.179229 (E_RNA) where: Base-Base interactions energy: -2065.832 where: short stacking energy: -859.645 Base-Backbone interact. energy: -1.618 local terms energy: -867.729152 where: bonds (distance) C4'-P energy: -144.073 bonds (distance) P-C4' energy: -152.318 flat angles C4'-P-C4' energy: -179.679 flat angles P-C4'-P energy: -130.562 tors. eta vs tors. theta energy: -261.097 Dist. restrs. and SS energy: 45.117 (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: 8 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -2838.742286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2838.742286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2881.406906 (E_RNA) where: Base-Base interactions energy: -1999.450 where: short stacking energy: -845.168 Base-Backbone interact. energy: -2.186 local terms energy: -879.770917 where: bonds (distance) C4'-P energy: -154.236 bonds (distance) P-C4' energy: -160.910 flat angles C4'-P-C4' energy: -187.566 flat angles P-C4'-P energy: -110.403 tors. eta vs tors. theta energy: -266.655 Dist. restrs. and SS energy: 42.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -2732.766126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2732.766126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2780.715853 (E_RNA) where: Base-Base interactions energy: -1949.035 where: short stacking energy: -832.836 Base-Backbone interact. energy: 0.499 local terms energy: -832.179253 where: bonds (distance) C4'-P energy: -137.343 bonds (distance) P-C4' energy: -148.564 flat angles C4'-P-C4' energy: -161.331 flat angles P-C4'-P energy: -127.579 tors. eta vs tors. theta energy: -257.362 Dist. restrs. and SS energy: 47.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -2692.914961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2692.914961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2736.113186 (E_RNA) where: Base-Base interactions energy: -1915.854 where: short stacking energy: -808.871 Base-Backbone interact. energy: -1.718 local terms energy: -818.541149 where: bonds (distance) C4'-P energy: -135.643 bonds (distance) P-C4' energy: -130.993 flat angles C4'-P-C4' energy: -180.706 flat angles P-C4'-P energy: -129.504 tors. eta vs tors. theta energy: -241.696 Dist. restrs. and SS energy: 43.198 (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: 6 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -2564.569561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2564.569561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2615.712779 (E_RNA) where: Base-Base interactions energy: -1856.444 where: short stacking energy: -735.696 Base-Backbone interact. energy: -1.731 local terms energy: -757.536884 where: bonds (distance) C4'-P energy: -123.223 bonds (distance) P-C4' energy: -133.475 flat angles C4'-P-C4' energy: -163.904 flat angles P-C4'-P energy: -105.105 tors. eta vs tors. theta energy: -231.829 Dist. restrs. and SS energy: 51.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -2365.071726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2365.071726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2419.324929 (E_RNA) where: Base-Base interactions energy: -1649.789 where: short stacking energy: -703.636 Base-Backbone interact. energy: 1.335 local terms energy: -770.870453 where: bonds (distance) C4'-P energy: -131.150 bonds (distance) P-C4' energy: -147.700 flat angles C4'-P-C4' energy: -160.769 flat angles P-C4'-P energy: -114.406 tors. eta vs tors. theta energy: -216.846 Dist. restrs. and SS energy: 54.253 (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: 494 Temperature: 1.250000 Total energy: -2213.560929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.560929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.139586 (E_RNA) where: Base-Base interactions energy: -1579.941 where: short stacking energy: -656.557 Base-Backbone interact. energy: 0.968 local terms energy: -688.165892 where: bonds (distance) C4'-P energy: -120.168 bonds (distance) P-C4' energy: -123.600 flat angles C4'-P-C4' energy: -163.175 flat angles P-C4'-P energy: -86.378 tors. eta vs tors. theta energy: -194.845 Dist. restrs. and SS energy: 53.579 (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: 9 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -2085.912872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.912872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.621317 (E_RNA) where: Base-Base interactions energy: -1491.721 where: short stacking energy: -630.635 Base-Backbone interact. energy: -0.520 local terms energy: -646.380774 where: bonds (distance) C4'-P energy: -128.417 bonds (distance) P-C4' energy: -120.336 flat angles C4'-P-C4' energy: -137.980 flat angles P-C4'-P energy: -68.980 tors. eta vs tors. theta energy: -190.669 Dist. restrs. and SS energy: 52.708 (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: 10 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -1894.020519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.020519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.587834 (E_RNA) where: Base-Base interactions energy: -1321.222 where: short stacking energy: -568.633 Base-Backbone interact. energy: -0.856 local terms energy: -639.509400 where: bonds (distance) C4'-P energy: -121.546 bonds (distance) P-C4' energy: -139.520 flat angles C4'-P-C4' energy: -129.955 flat angles P-C4'-P energy: -84.073 tors. eta vs tors. theta energy: -164.416 Dist. restrs. and SS energy: 67.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -3021.996368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3021.996368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3064.588517 (E_RNA) where: Base-Base interactions energy: -2147.180 where: short stacking energy: -897.948 Base-Backbone interact. energy: -2.507 local terms energy: -914.902128 where: bonds (distance) C4'-P energy: -162.600 bonds (distance) P-C4' energy: -157.064 flat angles C4'-P-C4' energy: -190.668 flat angles P-C4'-P energy: -119.861 tors. eta vs tors. theta energy: -284.709 Dist. restrs. and SS energy: 42.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -2894.654472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2894.654472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2940.691942 (E_RNA) where: Base-Base interactions energy: -2045.235 where: short stacking energy: -841.167 Base-Backbone interact. energy: -0.644 local terms energy: -894.813004 where: bonds (distance) C4'-P energy: -147.039 bonds (distance) P-C4' energy: -155.251 flat angles C4'-P-C4' energy: -194.717 flat angles P-C4'-P energy: -133.209 tors. eta vs tors. theta energy: -264.597 Dist. restrs. and SS energy: 46.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -2855.569769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2855.569769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2900.845218 (E_RNA) where: Base-Base interactions energy: -2000.477 where: short stacking energy: -825.915 Base-Backbone interact. energy: -4.469 local terms energy: -895.899949 where: bonds (distance) C4'-P energy: -150.912 bonds (distance) P-C4' energy: -161.161 flat angles C4'-P-C4' energy: -192.743 flat angles P-C4'-P energy: -129.867 tors. eta vs tors. theta energy: -261.217 Dist. restrs. and SS energy: 45.275 (S_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: 495 Temperature: 1.050000 Total energy: -2740.559076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2740.559076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2783.647152 (E_RNA) where: Base-Base interactions energy: -1964.226 where: short stacking energy: -844.172 Base-Backbone interact. energy: -1.574 local terms energy: -817.846869 where: bonds (distance) C4'-P energy: -126.173 bonds (distance) P-C4' energy: -136.689 flat angles C4'-P-C4' energy: -184.817 flat angles P-C4'-P energy: -114.090 tors. eta vs tors. theta energy: -256.077 Dist. restrs. and SS energy: 43.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -2644.102840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2644.102840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2692.901507 (E_RNA) where: Base-Base interactions energy: -1888.143 where: short stacking energy: -792.323 Base-Backbone interact. energy: -3.705 local terms energy: -801.053104 where: bonds (distance) C4'-P energy: -155.883 bonds (distance) P-C4' energy: -127.768 flat angles C4'-P-C4' energy: -180.242 flat angles P-C4'-P energy: -93.874 tors. eta vs tors. theta energy: -243.286 Dist. restrs. and SS energy: 48.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -2548.321767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2548.321767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2592.022832 (E_RNA) where: Base-Base interactions energy: -1792.739 where: short stacking energy: -753.599 Base-Backbone interact. energy: -4.211 local terms energy: -795.072930 where: bonds (distance) C4'-P energy: -140.396 bonds (distance) P-C4' energy: -130.769 flat angles C4'-P-C4' energy: -174.804 flat angles P-C4'-P energy: -117.905 tors. eta vs tors. theta energy: -231.200 Dist. restrs. and SS energy: 43.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -2374.809916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2374.809916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2432.821159 (E_RNA) where: Base-Base interactions energy: -1675.378 where: short stacking energy: -707.584 Base-Backbone interact. energy: 6.386 local terms energy: -763.829237 where: bonds (distance) C4'-P energy: -139.169 bonds (distance) P-C4' energy: -142.235 flat angles C4'-P-C4' energy: -157.843 flat angles P-C4'-P energy: -111.836 tors. eta vs tors. theta energy: -212.746 Dist. restrs. and SS energy: 58.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -2278.689966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.689966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2331.026012 (E_RNA) where: Base-Base interactions energy: -1584.789 where: short stacking energy: -677.104 Base-Backbone interact. energy: -1.707 local terms energy: -744.529906 where: bonds (distance) C4'-P energy: -154.931 bonds (distance) P-C4' energy: -143.907 flat angles C4'-P-C4' energy: -169.722 flat angles P-C4'-P energy: -80.019 tors. eta vs tors. theta energy: -195.951 Dist. restrs. and SS energy: 52.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -2041.821294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.821294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.910560 (E_RNA) where: Base-Base interactions energy: -1434.176 where: short stacking energy: -580.289 Base-Backbone interact. energy: -3.551 local terms energy: -663.183703 where: bonds (distance) C4'-P energy: -112.982 bonds (distance) P-C4' energy: -126.024 flat angles C4'-P-C4' energy: -150.157 flat angles P-C4'-P energy: -104.190 tors. eta vs tors. theta energy: -169.830 Dist. restrs. and SS energy: 59.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -1883.054026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.054026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.973430 (E_RNA) where: Base-Base interactions energy: -1319.325 where: short stacking energy: -559.867 Base-Backbone interact. energy: -1.754 local terms energy: -626.893903 where: bonds (distance) C4'-P energy: -104.926 bonds (distance) P-C4' energy: -122.638 flat angles C4'-P-C4' energy: -152.007 flat angles P-C4'-P energy: -99.205 tors. eta vs tors. theta energy: -148.118 Dist. restrs. and SS energy: 64.919 (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: 3 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -2976.634104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2976.634104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3017.868619 (E_RNA) where: Base-Base interactions energy: -2110.799 where: short stacking energy: -859.585 Base-Backbone interact. energy: -2.509 local terms energy: -904.560482 where: bonds (distance) C4'-P energy: -154.367 bonds (distance) P-C4' energy: -158.579 flat angles C4'-P-C4' energy: -188.846 flat angles P-C4'-P energy: -123.103 tors. eta vs tors. theta energy: -279.666 Dist. restrs. and SS energy: 41.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -2908.684051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2908.684051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2960.582912 (E_RNA) where: Base-Base interactions energy: -2057.758 where: short stacking energy: -860.351 Base-Backbone interact. energy: -2.743 local terms energy: -900.082326 where: bonds (distance) C4'-P energy: -154.410 bonds (distance) P-C4' energy: -161.662 flat angles C4'-P-C4' energy: -181.546 flat angles P-C4'-P energy: -128.024 tors. eta vs tors. theta energy: -274.441 Dist. restrs. and SS energy: 51.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -2825.927984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2825.927984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2869.476324 (E_RNA) where: Base-Base interactions energy: -2010.993 where: short stacking energy: -846.491 Base-Backbone interact. energy: 3.150 local terms energy: -861.633205 where: bonds (distance) C4'-P energy: -143.247 bonds (distance) P-C4' energy: -153.970 flat angles C4'-P-C4' energy: -185.007 flat angles P-C4'-P energy: -124.152 tors. eta vs tors. theta energy: -255.257 Dist. restrs. and SS energy: 43.548 (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: 1 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -2768.720838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2768.720838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2813.593059 (E_RNA) where: Base-Base interactions energy: -1961.195 where: short stacking energy: -855.807 Base-Backbone interact. energy: -5.417 local terms energy: -846.980918 where: bonds (distance) C4'-P energy: -137.501 bonds (distance) P-C4' energy: -160.362 flat angles C4'-P-C4' energy: -174.256 flat angles P-C4'-P energy: -118.575 tors. eta vs tors. theta energy: -256.286 Dist. restrs. and SS energy: 44.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -2629.652226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2629.652226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2678.257158 (E_RNA) where: Base-Base interactions energy: -1830.758 where: short stacking energy: -803.949 Base-Backbone interact. energy: -3.948 local terms energy: -843.550668 where: bonds (distance) C4'-P energy: -151.693 bonds (distance) P-C4' energy: -145.144 flat angles C4'-P-C4' energy: -187.038 flat angles P-C4'-P energy: -112.058 tors. eta vs tors. theta energy: -247.617 Dist. restrs. and SS energy: 48.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -2551.813330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2551.813330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2601.297661 (E_RNA) where: Base-Base interactions energy: -1814.546 where: short stacking energy: -746.951 Base-Backbone interact. energy: 0.333 local terms energy: -787.083952 where: bonds (distance) C4'-P energy: -147.738 bonds (distance) P-C4' energy: -132.582 flat angles C4'-P-C4' energy: -164.802 flat angles P-C4'-P energy: -112.074 tors. eta vs tors. theta energy: -229.888 Dist. restrs. and SS energy: 49.484 (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: 4 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -2331.971633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2331.971633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2394.269018 (E_RNA) where: Base-Base interactions energy: -1660.232 where: short stacking energy: -710.355 Base-Backbone interact. energy: 2.017 local terms energy: -736.054190 where: bonds (distance) C4'-P energy: -134.389 bonds (distance) P-C4' energy: -144.220 flat angles C4'-P-C4' energy: -162.690 flat angles P-C4'-P energy: -101.436 tors. eta vs tors. theta energy: -193.318 Dist. restrs. and SS energy: 62.297 (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: 2 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -2264.779050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2264.779050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.624906 (E_RNA) where: Base-Base interactions energy: -1571.693 where: short stacking energy: -657.835 Base-Backbone interact. energy: 1.927 local terms energy: -746.858094 where: bonds (distance) C4'-P energy: -153.960 bonds (distance) P-C4' energy: -131.180 flat angles C4'-P-C4' energy: -157.615 flat angles P-C4'-P energy: -97.768 tors. eta vs tors. theta energy: -206.335 Dist. restrs. and SS energy: 51.846 (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: 9 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -2046.639734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.639734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.785356 (E_RNA) where: Base-Base interactions energy: -1423.173 where: short stacking energy: -592.801 Base-Backbone interact. energy: -4.357 local terms energy: -673.255319 where: bonds (distance) C4'-P energy: -139.830 bonds (distance) P-C4' energy: -121.883 flat angles C4'-P-C4' energy: -151.048 flat angles P-C4'-P energy: -90.263 tors. eta vs tors. theta energy: -170.232 Dist. restrs. and SS energy: 54.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -1900.283442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.283442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.442977 (E_RNA) where: Base-Base interactions energy: -1335.400 where: short stacking energy: -578.049 Base-Backbone interact. energy: -0.662 local terms energy: -624.380440 where: bonds (distance) C4'-P energy: -119.439 bonds (distance) P-C4' energy: -140.883 flat angles C4'-P-C4' energy: -125.127 flat angles P-C4'-P energy: -79.908 tors. eta vs tors. theta energy: -159.023 Dist. restrs. and SS energy: 60.160 (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: 3 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -3023.704384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3023.704384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3070.129080 (E_RNA) where: Base-Base interactions energy: -2148.148 where: short stacking energy: -898.921 Base-Backbone interact. energy: -0.189 local terms energy: -921.791967 where: bonds (distance) C4'-P energy: -157.021 bonds (distance) P-C4' energy: -166.610 flat angles C4'-P-C4' energy: -191.159 flat angles P-C4'-P energy: -129.709 tors. eta vs tors. theta energy: -277.293 Dist. restrs. and SS energy: 46.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -2910.211101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2910.211101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2954.932467 (E_RNA) where: Base-Base interactions energy: -2055.381 where: short stacking energy: -875.215 Base-Backbone interact. energy: -2.498 local terms energy: -897.053588 where: bonds (distance) C4'-P energy: -150.693 bonds (distance) P-C4' energy: -155.282 flat angles C4'-P-C4' energy: -192.795 flat angles P-C4'-P energy: -127.730 tors. eta vs tors. theta energy: -270.553 Dist. restrs. and SS energy: 44.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -2844.605728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2844.605728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2889.419285 (E_RNA) where: Base-Base interactions energy: -2022.215 where: short stacking energy: -847.512 Base-Backbone interact. energy: -5.433 local terms energy: -861.770525 where: bonds (distance) C4'-P energy: -135.868 bonds (distance) P-C4' energy: -151.799 flat angles C4'-P-C4' energy: -186.133 flat angles P-C4'-P energy: -131.979 tors. eta vs tors. theta energy: -255.992 Dist. restrs. and SS energy: 44.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -2734.139793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2734.139793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2786.953611 (E_RNA) where: Base-Base interactions energy: -1941.075 where: short stacking energy: -810.704 Base-Backbone interact. energy: -0.510 local terms energy: -845.368497 where: bonds (distance) C4'-P energy: -120.725 bonds (distance) P-C4' energy: -148.548 flat angles C4'-P-C4' energy: -179.504 flat angles P-C4'-P energy: -127.557 tors. eta vs tors. theta energy: -269.035 Dist. restrs. and SS energy: 52.814 (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: 7 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -2658.225081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2658.225081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2699.174793 (E_RNA) where: Base-Base interactions energy: -1907.881 where: short stacking energy: -817.552 Base-Backbone interact. energy: -3.002 local terms energy: -788.292253 where: bonds (distance) C4'-P energy: -139.684 bonds (distance) P-C4' energy: -128.732 flat angles C4'-P-C4' energy: -168.222 flat angles P-C4'-P energy: -101.988 tors. eta vs tors. theta energy: -249.667 Dist. restrs. and SS energy: 40.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -2528.664611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2528.664611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2573.648305 (E_RNA) where: Base-Base interactions energy: -1791.451 where: short stacking energy: -738.987 Base-Backbone interact. energy: -3.137 local terms energy: -779.060016 where: bonds (distance) C4'-P energy: -129.037 bonds (distance) P-C4' energy: -142.099 flat angles C4'-P-C4' energy: -181.074 flat angles P-C4'-P energy: -96.673 tors. eta vs tors. theta energy: -230.177 Dist. restrs. and SS energy: 44.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -2408.233674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2408.233674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2452.643006 (E_RNA) where: Base-Base interactions energy: -1718.693 where: short stacking energy: -728.749 Base-Backbone interact. energy: -3.078 local terms energy: -730.872928 where: bonds (distance) C4'-P energy: -107.695 bonds (distance) P-C4' energy: -138.792 flat angles C4'-P-C4' energy: -152.993 flat angles P-C4'-P energy: -116.871 tors. eta vs tors. theta energy: -214.522 Dist. restrs. and SS energy: 44.409 (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: 2 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -2181.100927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.100927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.855228 (E_RNA) where: Base-Base interactions energy: -1537.506 where: short stacking energy: -641.940 Base-Backbone interact. energy: 4.639 local terms energy: -704.988103 where: bonds (distance) C4'-P energy: -136.343 bonds (distance) P-C4' energy: -130.862 flat angles C4'-P-C4' energy: -158.282 flat angles P-C4'-P energy: -87.839 tors. eta vs tors. theta energy: -191.662 Dist. restrs. and SS energy: 56.754 (S_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: 497 Temperature: 1.300000 Total energy: -2063.657142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.657142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.999808 (E_RNA) where: Base-Base interactions energy: -1451.167 where: short stacking energy: -611.622 Base-Backbone interact. energy: -1.687 local terms energy: -665.145917 where: bonds (distance) C4'-P energy: -124.964 bonds (distance) P-C4' energy: -109.086 flat angles C4'-P-C4' energy: -159.620 flat angles P-C4'-P energy: -96.998 tors. eta vs tors. theta energy: -174.477 Dist. restrs. and SS energy: 54.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -1951.815753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.815753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.886771 (E_RNA) where: Base-Base interactions energy: -1364.511 where: short stacking energy: -548.093 Base-Backbone interact. energy: 0.729 local terms energy: -648.105123 where: bonds (distance) C4'-P energy: -136.886 bonds (distance) P-C4' energy: -117.931 flat angles C4'-P-C4' energy: -138.672 flat angles P-C4'-P energy: -93.040 tors. eta vs tors. theta energy: -161.576 Dist. restrs. and SS energy: 60.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -3001.347412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3001.347412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3046.783409 (E_RNA) where: Base-Base interactions energy: -2134.327 where: short stacking energy: -873.819 Base-Backbone interact. energy: -2.710 local terms energy: -909.745896 where: bonds (distance) C4'-P energy: -163.291 bonds (distance) P-C4' energy: -162.871 flat angles C4'-P-C4' energy: -191.181 flat angles P-C4'-P energy: -117.615 tors. eta vs tors. theta energy: -274.788 Dist. restrs. and SS energy: 45.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -2915.673973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2915.673973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2960.202538 (E_RNA) where: Base-Base interactions energy: -2044.348 where: short stacking energy: -864.798 Base-Backbone interact. energy: 2.510 local terms energy: -918.364458 where: bonds (distance) C4'-P energy: -157.447 bonds (distance) P-C4' energy: -162.263 flat angles C4'-P-C4' energy: -188.883 flat angles P-C4'-P energy: -131.433 tors. eta vs tors. theta energy: -278.338 Dist. restrs. and SS energy: 44.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -2844.507991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2844.507991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2894.401251 (E_RNA) where: Base-Base interactions energy: -1993.912 where: short stacking energy: -848.483 Base-Backbone interact. energy: -5.913 local terms energy: -894.576185 where: bonds (distance) C4'-P energy: -149.446 bonds (distance) P-C4' energy: -171.058 flat angles C4'-P-C4' energy: -181.745 flat angles P-C4'-P energy: -129.799 tors. eta vs tors. theta energy: -262.528 Dist. restrs. and SS energy: 49.893 (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: 1 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -2762.802462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2762.802462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2806.731454 (E_RNA) where: Base-Base interactions energy: -1956.879 where: short stacking energy: -828.909 Base-Backbone interact. energy: -7.017 local terms energy: -842.835692 where: bonds (distance) C4'-P energy: -133.081 bonds (distance) P-C4' energy: -142.492 flat angles C4'-P-C4' energy: -169.074 flat angles P-C4'-P energy: -124.474 tors. eta vs tors. theta energy: -273.715 Dist. restrs. and SS energy: 43.929 (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: 498 Temperature: 1.100000 Total energy: -2667.212417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2667.212417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2714.007191 (E_RNA) where: Base-Base interactions energy: -1892.433 where: short stacking energy: -772.493 Base-Backbone interact. energy: 1.360 local terms energy: -822.934485 where: bonds (distance) C4'-P energy: -154.723 bonds (distance) P-C4' energy: -137.533 flat angles C4'-P-C4' energy: -168.197 flat angles P-C4'-P energy: -118.993 tors. eta vs tors. theta energy: -243.489 Dist. restrs. and SS energy: 46.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -2507.174770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2507.174770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2554.632346 (E_RNA) where: Base-Base interactions energy: -1784.479 where: short stacking energy: -757.749 Base-Backbone interact. energy: -5.283 local terms energy: -764.869874 where: bonds (distance) C4'-P energy: -144.183 bonds (distance) P-C4' energy: -127.994 flat angles C4'-P-C4' energy: -154.166 flat angles P-C4'-P energy: -107.402 tors. eta vs tors. theta energy: -231.124 Dist. restrs. and SS energy: 47.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -2317.861518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2317.861518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2377.950701 (E_RNA) where: Base-Base interactions energy: -1645.566 where: short stacking energy: -685.569 Base-Backbone interact. energy: -2.723 local terms energy: -729.662003 where: bonds (distance) C4'-P energy: -117.628 bonds (distance) P-C4' energy: -135.488 flat angles C4'-P-C4' energy: -165.654 flat angles P-C4'-P energy: -95.523 tors. eta vs tors. theta energy: -215.370 Dist. restrs. and SS energy: 60.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -2237.058452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.058452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.857405 (E_RNA) where: Base-Base interactions energy: -1545.273 where: short stacking energy: -658.991 Base-Backbone interact. energy: -0.466 local terms energy: -744.117662 where: bonds (distance) C4'-P energy: -132.593 bonds (distance) P-C4' energy: -141.823 flat angles C4'-P-C4' energy: -156.637 flat angles P-C4'-P energy: -105.697 tors. eta vs tors. theta energy: -207.367 Dist. restrs. and SS energy: 52.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -2047.442536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.442536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.546504 (E_RNA) where: Base-Base interactions energy: -1461.814 where: short stacking energy: -616.003 Base-Backbone interact. energy: -1.587 local terms energy: -640.146187 where: bonds (distance) C4'-P energy: -95.889 bonds (distance) P-C4' energy: -109.803 flat angles C4'-P-C4' energy: -152.552 flat angles P-C4'-P energy: -110.622 tors. eta vs tors. theta energy: -171.281 Dist. restrs. and SS energy: 56.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -1851.536472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.536472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.419418 (E_RNA) where: Base-Base interactions energy: -1279.401 where: short stacking energy: -540.498 Base-Backbone interact. energy: -0.898 local terms energy: -634.120680 where: bonds (distance) C4'-P energy: -140.256 bonds (distance) P-C4' energy: -134.468 flat angles C4'-P-C4' energy: -128.093 flat angles P-C4'-P energy: -74.367 tors. eta vs tors. theta energy: -156.937 Dist. restrs. and SS energy: 62.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -2989.366983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2989.366983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3033.739280 (E_RNA) where: Base-Base interactions energy: -2111.139 where: short stacking energy: -868.743 Base-Backbone interact. energy: -4.451 local terms energy: -918.149149 where: bonds (distance) C4'-P energy: -152.532 bonds (distance) P-C4' energy: -157.146 flat angles C4'-P-C4' energy: -196.049 flat angles P-C4'-P energy: -135.561 tors. eta vs tors. theta energy: -276.861 Dist. restrs. and SS energy: 44.372 (S_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: 499 Temperature: 0.950000 Total energy: -2919.151779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2919.151779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2966.103513 (E_RNA) where: Base-Base interactions energy: -2064.936 where: short stacking energy: -885.365 Base-Backbone interact. energy: -1.482 local terms energy: -899.685780 where: bonds (distance) C4'-P energy: -153.537 bonds (distance) P-C4' energy: -161.915 flat angles C4'-P-C4' energy: -175.010 flat angles P-C4'-P energy: -127.757 tors. eta vs tors. theta energy: -281.466 Dist. restrs. and SS energy: 46.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -2835.932308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2835.932308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2881.465343 (E_RNA) where: Base-Base interactions energy: -2035.300 where: short stacking energy: -841.822 Base-Backbone interact. energy: 1.335 local terms energy: -847.500337 where: bonds (distance) C4'-P energy: -142.639 bonds (distance) P-C4' energy: -146.352 flat angles C4'-P-C4' energy: -184.049 flat angles P-C4'-P energy: -114.547 tors. eta vs tors. theta energy: -259.913 Dist. restrs. and SS energy: 45.533 (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: 1 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -2766.498483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2766.498483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2812.071342 (E_RNA) where: Base-Base interactions energy: -1943.389 where: short stacking energy: -839.493 Base-Backbone interact. energy: -3.604 local terms energy: -865.078106 where: bonds (distance) C4'-P energy: -150.291 bonds (distance) P-C4' energy: -148.583 flat angles C4'-P-C4' energy: -180.594 flat angles P-C4'-P energy: -118.684 tors. eta vs tors. theta energy: -266.926 Dist. restrs. and SS energy: 45.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -2646.761397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2646.761397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2694.750239 (E_RNA) where: Base-Base interactions energy: -1879.084 where: short stacking energy: -800.058 Base-Backbone interact. energy: 1.984 local terms energy: -817.650131 where: bonds (distance) C4'-P energy: -154.437 bonds (distance) P-C4' energy: -145.197 flat angles C4'-P-C4' energy: -164.641 flat angles P-C4'-P energy: -107.943 tors. eta vs tors. theta energy: -245.432 Dist. restrs. and SS energy: 47.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -2497.507350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2497.507350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2547.464987 (E_RNA) where: Base-Base interactions energy: -1792.789 where: short stacking energy: -748.011 Base-Backbone interact. energy: -3.564 local terms energy: -751.112061 where: bonds (distance) C4'-P energy: -119.081 bonds (distance) P-C4' energy: -140.302 flat angles C4'-P-C4' energy: -169.806 flat angles P-C4'-P energy: -101.322 tors. eta vs tors. theta energy: -220.600 Dist. restrs. and SS energy: 49.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -2356.067514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2356.067514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2409.035458 (E_RNA) where: Base-Base interactions energy: -1696.789 where: short stacking energy: -696.523 Base-Backbone interact. energy: -2.252 local terms energy: -709.994661 where: bonds (distance) C4'-P energy: -130.238 bonds (distance) P-C4' energy: -121.791 flat angles C4'-P-C4' energy: -155.367 flat angles P-C4'-P energy: -90.750 tors. eta vs tors. theta energy: -211.848 Dist. restrs. and SS energy: 52.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -2270.110559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.110559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.748144 (E_RNA) where: Base-Base interactions energy: -1584.991 where: short stacking energy: -683.101 Base-Backbone interact. energy: 0.309 local terms energy: -732.065541 where: bonds (distance) C4'-P energy: -138.194 bonds (distance) P-C4' energy: -117.098 flat angles C4'-P-C4' energy: -158.683 flat angles P-C4'-P energy: -105.407 tors. eta vs tors. theta energy: -212.683 Dist. restrs. and SS energy: 46.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -2117.497093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.497093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.430008 (E_RNA) where: Base-Base interactions energy: -1522.490 where: short stacking energy: -634.003 Base-Backbone interact. energy: 4.537 local terms energy: -657.477588 where: bonds (distance) C4'-P energy: -115.192 bonds (distance) P-C4' energy: -112.922 flat angles C4'-P-C4' energy: -155.099 flat angles P-C4'-P energy: -82.383 tors. eta vs tors. theta energy: -191.882 Dist. restrs. and SS energy: 57.933 (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: 499 Temperature: 1.350000 Total energy: -1854.885646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.885646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.406686 (E_RNA) where: Base-Base interactions energy: -1288.195 where: short stacking energy: -568.362 Base-Backbone interact. energy: -2.140 local terms energy: -625.071825 where: bonds (distance) C4'-P energy: -116.192 bonds (distance) P-C4' energy: -130.892 flat angles C4'-P-C4' energy: -124.869 flat angles P-C4'-P energy: -86.325 tors. eta vs tors. theta energy: -166.794 Dist. restrs. and SS energy: 60.521 (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: 500 Temperature: 0.900000 Total energy: -3024.566651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3024.566651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3069.599134 (E_RNA) where: Base-Base interactions energy: -2163.386 where: short stacking energy: -910.818 Base-Backbone interact. energy: -0.289 local terms energy: -905.923978 where: bonds (distance) C4'-P energy: -158.877 bonds (distance) P-C4' energy: -148.689 flat angles C4'-P-C4' energy: -192.668 flat angles P-C4'-P energy: -124.962 tors. eta vs tors. theta energy: -280.729 Dist. restrs. and SS energy: 45.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -2967.667127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2967.667127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3012.869497 (E_RNA) where: Base-Base interactions energy: -2109.491 where: short stacking energy: -887.974 Base-Backbone interact. energy: -1.894 local terms energy: -901.484413 where: bonds (distance) C4'-P energy: -150.302 bonds (distance) P-C4' energy: -158.351 flat angles C4'-P-C4' energy: -196.841 flat angles P-C4'-P energy: -131.418 tors. eta vs tors. theta energy: -264.572 Dist. restrs. and SS energy: 45.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -2875.007762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2875.007762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2924.078966 (E_RNA) where: Base-Base interactions energy: -2018.404 where: short stacking energy: -857.358 Base-Backbone interact. energy: -1.823 local terms energy: -903.852586 where: bonds (distance) C4'-P energy: -168.745 bonds (distance) P-C4' energy: -152.704 flat angles C4'-P-C4' energy: -191.985 flat angles P-C4'-P energy: -118.575 tors. eta vs tors. theta energy: -271.843 Dist. restrs. and SS energy: 49.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -2736.146625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2736.146625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2781.650843 (E_RNA) where: Base-Base interactions energy: -1938.005 where: short stacking energy: -805.457 Base-Backbone interact. energy: -5.217 local terms energy: -838.428556 where: bonds (distance) C4'-P energy: -154.993 bonds (distance) P-C4' energy: -138.659 flat angles C4'-P-C4' energy: -170.535 flat angles P-C4'-P energy: -118.701 tors. eta vs tors. theta energy: -255.541 Dist. restrs. and SS energy: 45.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -2646.136783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2646.136783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2695.381143 (E_RNA) where: Base-Base interactions energy: -1872.540 where: short stacking energy: -790.914 Base-Backbone interact. energy: -0.817 local terms energy: -822.024070 where: bonds (distance) C4'-P energy: -135.998 bonds (distance) P-C4' energy: -150.577 flat angles C4'-P-C4' energy: -168.262 flat angles P-C4'-P energy: -117.867 tors. eta vs tors. theta energy: -249.320 Dist. restrs. and SS energy: 49.244 (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: 6 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -2500.093546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2500.093546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2546.458864 (E_RNA) where: Base-Base interactions energy: -1791.528 where: short stacking energy: -749.404 Base-Backbone interact. energy: -0.280 local terms energy: -754.650809 where: bonds (distance) C4'-P energy: -109.161 bonds (distance) P-C4' energy: -144.087 flat angles C4'-P-C4' energy: -168.169 flat angles P-C4'-P energy: -104.858 tors. eta vs tors. theta energy: -228.377 Dist. restrs. and SS energy: 46.365 (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: 4 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -2433.307937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2433.307937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2482.935661 (E_RNA) where: Base-Base interactions energy: -1727.758 where: short stacking energy: -703.434 Base-Backbone interact. energy: 2.814 local terms energy: -757.992153 where: bonds (distance) C4'-P energy: -156.585 bonds (distance) P-C4' energy: -123.558 flat angles C4'-P-C4' energy: -160.036 flat angles P-C4'-P energy: -103.709 tors. eta vs tors. theta energy: -214.103 Dist. restrs. and SS energy: 49.628 (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: 2 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -2233.965508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.965508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2283.306735 (E_RNA) where: Base-Base interactions energy: -1574.755 where: short stacking energy: -671.994 Base-Backbone interact. energy: 0.896 local terms energy: -709.447690 where: bonds (distance) C4'-P energy: -113.734 bonds (distance) P-C4' energy: -140.981 flat angles C4'-P-C4' energy: -146.414 flat angles P-C4'-P energy: -99.905 tors. eta vs tors. theta energy: -208.414 Dist. restrs. and SS energy: 49.341 (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: 9 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -2128.876468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.876468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.615199 (E_RNA) where: Base-Base interactions energy: -1488.177 where: short stacking energy: -639.109 Base-Backbone interact. energy: -2.052 local terms energy: -695.386506 where: bonds (distance) C4'-P energy: -128.665 bonds (distance) P-C4' energy: -146.036 flat angles C4'-P-C4' energy: -157.922 flat angles P-C4'-P energy: -74.296 tors. eta vs tors. theta energy: -188.468 Dist. restrs. and SS energy: 56.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -1866.447386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.447386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.092228 (E_RNA) where: Base-Base interactions energy: -1293.932 where: short stacking energy: -555.758 Base-Backbone interact. energy: -4.469 local terms energy: -619.691053 where: bonds (distance) C4'-P energy: -124.692 bonds (distance) P-C4' energy: -117.235 flat angles C4'-P-C4' energy: -148.709 flat angles P-C4'-P energy: -80.837 tors. eta vs tors. theta energy: -148.218 Dist. restrs. and SS energy: 51.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -3002.366502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3002.366502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3045.395786 (E_RNA) where: Base-Base interactions energy: -2132.892 where: short stacking energy: -877.366 Base-Backbone interact. energy: -2.551 local terms energy: -909.952620 where: bonds (distance) C4'-P energy: -164.062 bonds (distance) P-C4' energy: -162.546 flat angles C4'-P-C4' energy: -181.508 flat angles P-C4'-P energy: -127.589 tors. eta vs tors. theta energy: -274.247 Dist. restrs. and SS energy: 43.029 (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: 5 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -2931.396457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2931.396457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2976.140277 (E_RNA) where: Base-Base interactions energy: -2039.987 where: short stacking energy: -879.301 Base-Backbone interact. energy: -3.842 local terms energy: -932.311951 where: bonds (distance) C4'-P energy: -162.531 bonds (distance) P-C4' energy: -173.595 flat angles C4'-P-C4' energy: -191.780 flat angles P-C4'-P energy: -130.805 tors. eta vs tors. theta energy: -273.601 Dist. restrs. and SS energy: 44.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -2824.291163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2824.291163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2872.728677 (E_RNA) where: Base-Base interactions energy: -2033.569 where: short stacking energy: -835.977 Base-Backbone interact. energy: -2.814 local terms energy: -836.345653 where: bonds (distance) C4'-P energy: -142.864 bonds (distance) P-C4' energy: -141.860 flat angles C4'-P-C4' energy: -180.307 flat angles P-C4'-P energy: -113.188 tors. eta vs tors. theta energy: -258.126 Dist. restrs. and SS energy: 48.438 (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: 1 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -2790.557079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2790.557079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2836.037200 (E_RNA) where: Base-Base interactions energy: -2004.529 where: short stacking energy: -845.186 Base-Backbone interact. energy: 1.832 local terms energy: -833.339507 where: bonds (distance) C4'-P energy: -140.754 bonds (distance) P-C4' energy: -130.905 flat angles C4'-P-C4' energy: -178.387 flat angles P-C4'-P energy: -115.036 tors. eta vs tors. theta energy: -268.257 Dist. restrs. and SS energy: 45.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -2637.679644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2637.679644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2685.398156 (E_RNA) where: Base-Base interactions energy: -1873.374 where: short stacking energy: -777.356 Base-Backbone interact. energy: -0.707 local terms energy: -811.316891 where: bonds (distance) C4'-P energy: -138.121 bonds (distance) P-C4' energy: -136.205 flat angles C4'-P-C4' energy: -184.836 flat angles P-C4'-P energy: -116.731 tors. eta vs tors. theta energy: -235.425 Dist. restrs. and SS energy: 47.719 (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: 6 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -2514.126931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2514.126931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2559.730970 (E_RNA) where: Base-Base interactions energy: -1812.983 where: short stacking energy: -752.515 Base-Backbone interact. energy: 1.125 local terms energy: -747.873548 where: bonds (distance) C4'-P energy: -121.589 bonds (distance) P-C4' energy: -144.666 flat angles C4'-P-C4' energy: -148.955 flat angles P-C4'-P energy: -102.523 tors. eta vs tors. theta energy: -230.140 Dist. restrs. and SS energy: 45.604 (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: 4 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -2411.077477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2411.077477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2462.615982 (E_RNA) where: Base-Base interactions energy: -1713.398 where: short stacking energy: -691.461 Base-Backbone interact. energy: -3.687 local terms energy: -745.530860 where: bonds (distance) C4'-P energy: -127.135 bonds (distance) P-C4' energy: -142.232 flat angles C4'-P-C4' energy: -162.955 flat angles P-C4'-P energy: -102.319 tors. eta vs tors. theta energy: -210.890 Dist. restrs. and SS energy: 51.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -2253.716313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.716313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.193406 (E_RNA) where: Base-Base interactions energy: -1580.893 where: short stacking energy: -672.106 Base-Backbone interact. energy: -0.935 local terms energy: -726.364923 where: bonds (distance) C4'-P energy: -133.320 bonds (distance) P-C4' energy: -129.491 flat angles C4'-P-C4' energy: -156.003 flat angles P-C4'-P energy: -103.433 tors. eta vs tors. theta energy: -204.118 Dist. restrs. and SS energy: 54.477 (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: 9 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -2129.980091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.980091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.439466 (E_RNA) where: Base-Base interactions energy: -1499.342 where: short stacking energy: -632.894 Base-Backbone interact. energy: -2.067 local terms energy: -692.030110 where: bonds (distance) C4'-P energy: -125.626 bonds (distance) P-C4' energy: -135.056 flat angles C4'-P-C4' energy: -135.229 flat angles P-C4'-P energy: -101.645 tors. eta vs tors. theta energy: -194.473 Dist. restrs. and SS energy: 63.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -1776.853230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.853230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.518315 (E_RNA) where: Base-Base interactions energy: -1231.087 where: short stacking energy: -482.674 Base-Backbone interact. energy: 3.713 local terms energy: -610.144097 where: bonds (distance) C4'-P energy: -117.784 bonds (distance) P-C4' energy: -142.374 flat angles C4'-P-C4' energy: -127.937 flat angles P-C4'-P energy: -99.135 tors. eta vs tors. theta energy: -122.914 Dist. restrs. and SS energy: 60.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 3 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 116555697 moves confirmed later: 123699220 all moves confirmed: 240254917 percent of confirmed moves: 30.031865 current total energy: -2875.481986 recalc. total energy: -2875.481986 replica 5 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 120198549 moves confirmed later: 128426319 all moves confirmed: 248624868 percent of confirmed moves: 31.078108 current total energy: -2769.184782 recalc. total energy: -2769.184782 replica 8 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 125766026 moves confirmed later: 135620369 all moves confirmed: 261386395 percent of confirmed moves: 32.673299 current total energy: -2677.348333 recalc. total energy: -2677.348333 replica 1 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 114541690 moves confirmed later: 121397438 all moves confirmed: 235939128 percent of confirmed moves: 29.492391 current total energy: -2636.646587 recalc. total energy: -2636.646587 replica 7 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 151502832 moves confirmed later: 167103271 all moves confirmed: 318606103 percent of confirmed moves: 39.825763 current total energy: -2519.470764 recalc. total energy: -2519.470764 replica 6 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 123500131 moves confirmed later: 132859207 all moves confirmed: 256359338 percent of confirmed moves: 32.044917 current total energy: -2423.909266 recalc. total energy: -2423.909266 replica 4 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 150468544 moves confirmed later: 165544823 all moves confirmed: 316013367 percent of confirmed moves: 39.501671 current total energy: -2252.161034 recalc. total energy: -2252.161034 replica 2 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 143440089 moves confirmed later: 158317513 all moves confirmed: 301757602 percent of confirmed moves: 37.719700 current total energy: -2147.819839 recalc. total energy: -2147.819839 replica 9 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 150830658 moves confirmed later: 166694160 all moves confirmed: 317524818 percent of confirmed moves: 39.690602 current total energy: -1887.415352 recalc. total energy: -1887.415352 replica 10 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 167291991 moves confirmed later: 185986804 all moves confirmed: 353278795 percent of confirmed moves: 44.159849 current total energy: -1639.387578 recalc. total energy: -1639.387578 out arg RESULTS//1/53complex-bac5c90e_01 Time of doing 8000000 iterations: 37424.307 seconds